Source

fmcs / benchmark / chembl13_threshold_80.moss.mcsb_out

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#MCS-Benchmark-Output/1
#software Blah
#options  timeout=30.00
#timestamp 2013-07-14T13:17:34.062500
#File chembl13_threshold_80.smi
##   Loaded 35684 structures.
#   Test cases found using 100-nearest Tanimoto search with threshold 0.800. Seed=2486356142
#   query=CHEMBL526291 num hits=100 minimum score=0.87 
#  Using CHEMBL526291 CHEMBL498211 CHEMBL510063 CHEMBL498414 CHEMBL207971 CHEMBL496355 CHEMBL207476 CHEMBL498553 CHEMBL498759 CHEMBL496982 CHEMBL495956 CHEMBL497188 CHEMBL526470 CHEMBL497187 CHEMBL523086 CHEMBL525196 CHEMBL496981 CHEMBL526667 CHEMBL498212 CHEMBL498413 CHEMBL496354 CHEMBL496148 CHEMBL378286 CHEMBL498760 CHEMBL205141 CHEMBL496559 CHEMBL208365 CHEMBL208430 CHEMBL425949 CHEMBL522900 CHEMBL525719 CHEMBL524450 CHEMBL495945 CHEMBL498009 CHEMBL496145 CHEMBL204943 CHEMBL447491 CHEMBL497806 CHEMBL250548 CHEMBL497808 CHEMBL205424 CHEMBL250588 CHEMBL251382 CHEMBL233012 CHEMBL233011 CHEMBL205377 CHEMBL251184 CHEMBL251589 CHEMBL401256 CHEMBL400896 CHEMBL445397 CHEMBL250988 CHEMBL250754 CHEMBL391938 CHEMBL233186 CHEMBL250791 CHEMBL251185 CHEMBL392778 CHEMBL399645 CHEMBL391937 CHEMBL526655 CHEMBL401079 CHEMBL392779 CHEMBL233010 CHEMBL233009 CHEMBL398334 CHEMBL399257 CHEMBL399258 CHEMBL249936 CHEMBL399520 CHEMBL379059 CHEMBL399085 CHEMBL523929 CHEMBL398887 CHEMBL250550 CHEMBL249937 CHEMBL250549 CHEMBL425240 CHEMBL250140 CHEMBL249526 CHEMBL249527 CHEMBL250753 CHEMBL249729 CHEMBL219485 CHEMBL249326 CHEMBL249327 CHEMBL428900 CHEMBL393927 CHEMBL401102 CHEMBL250970 CHEMBL397911 CHEMBL437588 CHEMBL250139 CHEMBL249730 CHEMBL391071 CHEMBL250391 CHEMBL495547 CHEMBL250601 CHEMBL404625 CHEMBL208161
1 . 1 21 24 2.25 n12:c:c:c:c:c:2:n:c(-c2:c:c:c:c:c:2):c:1-c1:n:c:n:c:c:1
#   query=CHEMBL79165 num hits=3 minimum score=0.81 
#  Using CHEMBL79165 CHEMBL282433 CHEMBL312318
2 . 1 18 19 0.07 N(-c1:c:c:c:c:c:1-C)-C(-N-c1:c:c:c:c:c:1-C)=N
#   query=CHEMBL283052 num hits=14 minimum score=0.92 
#  Using CHEMBL283052 CHEMBL26288 CHEMBL24711 CHEMBL24399 CHEMBL26344 CHEMBL26121 CHEMBL281221 CHEMBL22649 CHEMBL24611 CHEMBL25986 CHEMBL24612 CHEMBL23400 CHEMBL283223 CHEMBL278347
3 . 1 27 30 1.16 O(-c1:c:c:c(-n2:c(-C):c3:c(-C):n:n:c(-c4:c:c:c:c:c:4):c:3:c:2-C):c:c:1)-C-C
#   query=CHEMBL357551 num hits=6 minimum score=1.00 
#  Using CHEMBL153934 CHEMBL152361 CHEMBL157336 CHEMBL157429 CHEMBL357551 CHEMBL421974
4 . 1 20 20 0.11 O=C(-N-C-C-C-C-C-C-C)-C-c1:c:c:c(-N(-C)-C):c:c:1
#   query=CHEMBL485450 num hits=19 minimum score=0.81 
#  Using CHEMBL485450 CHEMBL498061 CHEMBL485449 CHEMBL525178 CHEMBL482856 CHEMBL497405 CHEMBL520679 CHEMBL496834 CHEMBL497885 CHEMBL497407 CHEMBL496798 CHEMBL496623 CHEMBL496614 CHEMBL496036 CHEMBL524442 CHEMBL496037 CHEMBL496823 CHEMBL496799 CHEMBL497406
5 . 1 20 22 0.23 N(-c1:c:c:c:c:c:1)-C-c1:n(-C-c2:c:c:c:c:c:2):c:n:c:1
#   query=CHEMBL57240 num hits=96 minimum score=0.83 
#  Using CHEMBL57240 CHEMBL57287 CHEMBL57258 CHEMBL58635 CHEMBL243331 CHEMBL57303 CHEMBL294444 CHEMBL56984 CHEMBL436166 CHEMBL57126 CHEMBL60751 CHEMBL61201 CHEMBL301659 CHEMBL294448 CHEMBL298618 CHEMBL291503 CHEMBL57321 CHEMBL293350 CHEMBL58633 CHEMBL292007 CHEMBL58599 CHEMBL293966 CHEMBL61071 CHEMBL57155 CHEMBL57031 CHEMBL57365 CHEMBL56975 CHEMBL432892 CHEMBL61019 CHEMBL57605 CHEMBL59253 CHEMBL432710 CHEMBL57941 CHEMBL60929 CHEMBL60740 CHEMBL57861 CHEMBL57091 CHEMBL294397 CHEMBL58327 CHEMBL56108 CHEMBL56840 CHEMBL294197 CHEMBL58423 CHEMBL57450 CHEMBL56512 CHEMBL57346 CHEMBL301872 CHEMBL58091 CHEMBL433631 CHEMBL58438 CHEMBL301208 CHEMBL60868 CHEMBL58582 CHEMBL57043 CHEMBL57373 CHEMBL292191 CHEMBL57275 CHEMBL58707 CHEMBL56991 CHEMBL294033 CHEMBL57319 CHEMBL56972 CHEMBL58603 CHEMBL56128 CHEMBL61034 CHEMBL60802 CHEMBL57249 CHEMBL418302 CHEMBL57431 CHEMBL58625 CHEMBL58531 CHEMBL56963 CHEMBL293763 CHEMBL57449 CHEMBL56858 CHEMBL57448 CHEMBL291694 CHEMBL60643 CHEMBL56957 CHEMBL61084 CHEMBL299926 CHEMBL58574 CHEMBL60626 CHEMBL57634 CHEMBL32590 CHEMBL1204876 CHEMBL293071 CHEMBL56736 CHEMBL59433 CHEMBL218066 CHEMBL294672 CHEMBL57889 CHEMBL60752 CHEMBL262265 CHEMBL421193 CHEMBL1207626
6 . 1 29 31 4.08 N(-C-C(-O)-c1:c:c:c:c(-Cl):c:1)-C(-C)-C-c1:c:c:c2-O-C(-O-c:2:c:1)(-C(-O)=O)-C(-O)=O
#   query=CHEMBL1385688 num hits=18 minimum score=0.80 
#  Using CHEMBL1385688 CHEMBL1447662 CHEMBL1442719 CHEMBL1889827 CHEMBL1704412 CHEMBL1542146 CHEMBL1531940 CHEMBL1377993 CHEMBL1425623 CHEMBL1429894 CHEMBL1503075 CHEMBL1541148 CHEMBL1378096 CHEMBL1610149 CHEMBL1383302 CHEMBL1345669 CHEMBL1373418 CHEMBL1707508
7 . 1 19 19 0.07 S(-N-C)(-c1:c:c:c(-N-C(-N-C(-C-C)=O)=S):c:c:1)(=O)=O
#   query=CHEMBL118111 num hits=40 minimum score=0.80 
#  Using CHEMBL118111 CHEMBL450591 CHEMBL496492 CHEMBL496493 CHEMBL496598 CHEMBL498715 CHEMBL499487 CHEMBL471797 CHEMBL524294 CHEMBL496662 CHEMBL29489 CHEMBL149306 CHEMBL490372 CHEMBL17362 CHEMBL1641897 CHEMBL471796 CHEMBL1641898 CHEMBL503812 CHEMBL1641896 CHEMBL31026 CHEMBL17347 CHEMBL472582 CHEMBL452394 CHEMBL443415 CHEMBL1669147 CHEMBL1669148 CHEMBL1215098 CHEMBL481891 CHEMBL481890 CHEMBL479634 CHEMBL252521 CHEMBL146489 CHEMBL481892 CHEMBL17001 CHEMBL467808 CHEMBL471184 CHEMBL1669146 CHEMBL286477 CHEMBL467626 CHEMBL396065
8 . 1 13 13 0.07 O(-C)-C(-C=C-c1:c:c:c(-O):c:c:1)=O
#   query=CHEMBL348206 num hits=7 minimum score=0.80 
#  Using CHEMBL348206 CHEMBL151444 CHEMBL149258 CHEMBL358831 CHEMBL343674 CHEMBL150111 CHEMBL149951
9 . 1 17 18 0.14 N1(-C-C-S-C-1-C-O-c1:c:c:c:c:c:1-O)-C(-C)=O
#   query=CHEMBL1765397 num hits=100 minimum score=0.86 
#  Using CHEMBL1765397 CHEMBL359935 CHEMBL1222575 CHEMBL1165575 CHEMBL1165576 CHEMBL1765405 CHEMBL1765403 CHEMBL1765400 CHEMBL1222577 CHEMBL1765402 CHEMBL1765401 CHEMBL1222578 CHEMBL1765398 CHEMBL1222581 CHEMBL1165602 CHEMBL452984 CHEMBL1222579 CHEMBL1765399 CHEMBL1222582 CHEMBL1222580 CHEMBL1765406 CHEMBL1765407 CHEMBL1163446 CHEMBL1765404 CHEMBL1077671 CHEMBL1077672 CHEMBL1213112 CHEMBL1213113 CHEMBL1229208 CHEMBL1229207 CHEMBL1213080 CHEMBL1229206 CHEMBL461207 CHEMBL195703 CHEMBL439257 CHEMBL609744 CHEMBL1628185 CHEMBL239176 CHEMBL392565 CHEMBL396688 CHEMBL454044 CHEMBL525264 CHEMBL268154 CHEMBL1697757 CHEMBL1868687 CHEMBL170399 CHEMBL263413 CHEMBL407287 CHEMBL1628226 CHEMBL1207455 CHEMBL411300 CHEMBL367962 CHEMBL506688 CHEMBL1808815 CHEMBL1808825 CHEMBL1808824 CHEMBL1808814 CHEMBL294691 CHEMBL1808826 CHEMBL386810 CHEMBL611140 CHEMBL611403 CHEMBL414603 CHEMBL409172 CHEMBL401978 CHEMBL590628 CHEMBL263250 CHEMBL317276 CHEMBL610614 CHEMBL610615 CHEMBL609998 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506
10 . 1 5 4 0.11 c(-C)(:c):c:c
#   query=CHEMBL565844 num hits=9 minimum score=0.81 
#  Using CHEMBL565844 CHEMBL894 CHEMBL565397 CHEMBL578611 CHEMBL567480 CHEMBL568140 CHEMBL569700 CHEMBL578612 CHEMBL566886
11 . 1 14 14 0.06 N(-C-C)-C(-C)-C(-c1:c:c:c:c(-Cl):c:1)=O
#   query=CHEMBL7929 num hits=12 minimum score=0.81 
#  Using CHEMBL7929 CHEMBL7914 CHEMBL268868 CHEMBL267869 CHEMBL8163 CHEMBL7939 CHEMBL267019 CHEMBL7352 CHEMBL8095 CHEMBL8036 CHEMBL8223 CHEMBL7775
12 . 1 25 28 0.89 O=C1-N-C(-c2:c:c(-N-c3:c:c:c:c:c:3):c(-N-c3:c:c:c:c:c:3):c:c-1:2)=O
#   query=CHEMBL1097745 num hits=2 minimum score=0.81 
#  Using CHEMBL1097745 CHEMBL1096398
13 . 1 23 24 0.23 O=C(-N-c1:c:c(-c:c:c:c:c:c:c):c:c:c:1-N)-c1:c:c:c:c:c:1
#   query=CHEMBL540787 num hits=2 minimum score=0.81 
#  Using CHEMBL540787 CHEMBL1371050
14 . 1 13 13 0.01 O(-c1:c:c:c(-Cl):c:c:1-Cl)-C-C(-N)=N
#   query=CHEMBL1592475 num hits=3 minimum score=0.82 
#  Using CHEMBL1592475 CHEMBL1719573 CHEMBL1357144
15 . 1 23 24 0.04 O(-c1:c:c:c:c:c:1)-C-C-C(-N-N-C(-C-n1:n:c(-C):c:c:1-C)=O)=O
#   query=CHEMBL173535 num hits=100 minimum score=0.86 
#  Using CHEMBL173535 CHEMBL368519 CHEMBL368550 CHEMBL173613 CHEMBL173845 CHEMBL173968 CHEMBL177006 CHEMBL367161 CHEMBL176393 CHEMBL366507 CHEMBL368781 CHEMBL369222 CHEMBL173865 CHEMBL174019 CHEMBL368063 CHEMBL173242 CHEMBL174375 CHEMBL352303 CHEMBL369232 CHEMBL174371 CHEMBL369644 CHEMBL173070 CHEMBL172016 CHEMBL367197 CHEMBL368651 CHEMBL367650 CHEMBL174234 CHEMBL173600 CHEMBL353533 CHEMBL173440 CHEMBL173446 CHEMBL369828 CHEMBL355588 CHEMBL172665 CHEMBL366401 CHEMBL369606 CHEMBL367874 CHEMBL367512 CHEMBL172603 CHEMBL369690 CHEMBL172190 CHEMBL173577 CHEMBL174514 CHEMBL172445 CHEMBL173197 CHEMBL173229 CHEMBL176986 CHEMBL176523 CHEMBL172552 CHEMBL352474 CHEMBL173601 CHEMBL175337 CHEMBL170234 CHEMBL173958 CHEMBL367539 CHEMBL172420 CHEMBL369393 CHEMBL176914 CHEMBL176869 CHEMBL173079 CHEMBL173748 CHEMBL172935 CHEMBL369190 CHEMBL174060 CHEMBL173454 CHEMBL173450 CHEMBL1413214 CHEMBL1509237 CHEMBL368863 CHEMBL1558943 CHEMBL1426808 CHEMBL1532161 CHEMBL1461938 CHEMBL172300 CHEMBL1595889 CHEMBL172559 CHEMBL367256 CHEMBL1870031 CHEMBL172946 CHEMBL422898 CHEMBL1891388 CHEMBL368306 CHEMBL1424714 CHEMBL1340779 CHEMBL1407336 CHEMBL173807 CHEMBL173806 CHEMBL426221 CHEMBL172021 CHEMBL263989 CHEMBL1493141 CHEMBL1422682 CHEMBL172981 CHEMBL171686 CHEMBL174522 CHEMBL1425171 CHEMBL1325603 CHEMBL1429297 CHEMBL174523 CHEMBL173501
16 . 1 14 15 0.41 N(-C)(-c1:n2:n:c:n:c:2:n:c(-C):c:1)-C-C
#   query=CHEMBL1873089 num hits=17 minimum score=0.80 
#  Using CHEMBL1873089 CHEMBL1334102 CHEMBL1390693 CHEMBL1899409 CHEMBL1397093 CHEMBL250366 CHEMBL611070 CHEMBL1869071 CHEMBL1447004 CHEMBL1338251 CHEMBL1404390 CHEMBL1520967 CHEMBL1334169 CHEMBL1534419 CHEMBL1476562 CHEMBL1453062 CHEMBL1576180
17 . 1 14 14 0.11 S(-N(-C-C)-C-C)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL1682991 num hits=4 minimum score=0.82 
#  Using CHEMBL1682991 CHEMBL1682990 CHEMBL1682998 CHEMBL1682987
18 . 1 21 22 0.09 N(-C-c1:n:c:c:c:c:1)(-C-C-C-C-N)-C(-C)-c1:n:c:c:c:c:1
#   query=CHEMBL294229 num hits=100 minimum score=0.80 
#  Using CHEMBL294229 CHEMBL59869 CHEMBL299688 CHEMBL64846 CHEMBL303575 CHEMBL59688 CHEMBL305574 CHEMBL1095282 CHEMBL64677 CHEMBL146245 CHEMBL1742103 CHEMBL300587 CHEMBL292972 CHEMBL302909 CHEMBL357440 CHEMBL1902465 CHEMBL967 CHEMBL453330 CHEMBL145985 CHEMBL60886 CHEMBL59781 CHEMBL291415 CHEMBL63889 CHEMBL507764 CHEMBL291770 CHEMBL146038 CHEMBL147636 CHEMBL356327 CHEMBL22097 CHEMBL148684 CHEMBL350630 CHEMBL302884 CHEMBL433905 CHEMBL435684 CHEMBL144392 CHEMBL148685 CHEMBL304201 CHEMBL1581341 CHEMBL1393826 CHEMBL573909 CHEMBL1201372 CHEMBL86927 CHEMBL316420 CHEMBL1517541 CHEMBL1577567 CHEMBL293036 CHEMBL312980 CHEMBL140487 CHEMBL970 CHEMBL56916 CHEMBL1362950 CHEMBL1374241 CHEMBL315595 CHEMBL1213352 CHEMBL313602 CHEMBL313672 CHEMBL968 CHEMBL1330928 CHEMBL1310461 CHEMBL314971 CHEMBL1331834 CHEMBL1353806 CHEMBL1616450 CHEMBL1095299 CHEMBL86844 CHEMBL1410301 CHEMBL314259 CHEMBL87494 CHEMBL527903 CHEMBL86553 CHEMBL59846 CHEMBL969 CHEMBL1868445 CHEMBL159781 CHEMBL86926 CHEMBL1441982 CHEMBL1572184 CHEMBL13291 CHEMBL159924 CHEMBL64755 CHEMBL111019 CHEMBL12 CHEMBL1095615 CHEMBL163280 CHEMBL346673 CHEMBL286346 CHEMBL1788120 CHEMBL349530 CHEMBL1099273 CHEMBL351719 CHEMBL1096621 CHEMBL159848 CHEMBL349007 CHEMBL161048 CHEMBL568 CHEMBL49378 CHEMBL350534 CHEMBL423645 CHEMBL1379275 CHEMBL1394544
19 . 1 18 18 0.47 O=C(-N-C)-C-N=C(-c:c:c:c:c)-c1:c:c:c:c:c:1
#   query=CHEMBL1491536 num hits=100 minimum score=0.89 
#  Using CHEMBL1491536 CHEMBL1610402 CHEMBL1370091 CHEMBL1536257 CHEMBL1422377 CHEMBL1374132 CHEMBL1346363 CHEMBL1712238 CHEMBL1700968 CHEMBL1488134 CHEMBL1608969 CHEMBL1506186 CHEMBL1312080 CHEMBL1423939 CHEMBL1431128 CHEMBL1458889 CHEMBL1363457 CHEMBL1362160 CHEMBL1572791 CHEMBL1344854 CHEMBL1715664 CHEMBL1863559 CHEMBL1766722 CHEMBL1482995 CHEMBL1565434 CHEMBL1431501 CHEMBL1875670 CHEMBL1366379 CHEMBL1734226 CHEMBL1766604 CHEMBL1899251 CHEMBL1431435 CHEMBL1532782 CHEMBL1527904 CHEMBL1766605 CHEMBL1371960 CHEMBL1387135 CHEMBL1490015 CHEMBL1495459 CHEMBL1559628 CHEMBL204026 CHEMBL1874832 CHEMBL1528574 CHEMBL1875317 CHEMBL1402660 CHEMBL1486866 CHEMBL1508238 CHEMBL1491480 CHEMBL1766716 CHEMBL1358466 CHEMBL1308781 CHEMBL1323048 CHEMBL1605092 CHEMBL1766718 CHEMBL1437149 CHEMBL1431152 CHEMBL382162 CHEMBL1300560 CHEMBL1382052 CHEMBL1301652 CHEMBL1304892 CHEMBL1600931 CHEMBL1766717 CHEMBL1706258 CHEMBL1572889 CHEMBL1607269 CHEMBL1342311 CHEMBL1383623 CHEMBL1766715 CHEMBL1379753 CHEMBL1550364 CHEMBL1415523 CHEMBL1389735 CHEMBL1341435 CHEMBL1350877 CHEMBL1585696 CHEMBL1333293 CHEMBL1470031 CHEMBL1381663 CHEMBL1586527 CHEMBL1766720 CHEMBL1766598 CHEMBL1381127 CHEMBL1766601 CHEMBL1766602 CHEMBL1766600 CHEMBL1333528 CHEMBL1611334 CHEMBL1706523 CHEMBL1510231 CHEMBL1589489 CHEMBL1447874 CHEMBL1468109 CHEMBL1410073 CHEMBL1325620 CHEMBL1712907 CHEMBL1378607 CHEMBL1766723 CHEMBL1766583 CHEMBL1722245
20 . 1 21 22 0.89 N1(-C)-C(-C(-O)=C(-C(-c2:c:c:c:c:c:2)=O)-C-1-c(:c:c):c:c)=O
#   query=CHEMBL1398388 num hits=2 minimum score=0.95 
#  Using CHEMBL1398388 CHEMBL1707239
21 . 1 24 27 0.62 Cl-c1:c:c:c(-n2:n:c:n:c:2):c(-N-C(-c2:n:c3:n(:c:c:c:c:3):c:2)=O):c:1
#   query=CHEMBL557548 num hits=100 minimum score=0.91 
#  Using CHEMBL557548 CHEMBL539650 CHEMBL557052 CHEMBL553403 CHEMBL552545 CHEMBL553686 CHEMBL541967 CHEMBL538632 CHEMBL555209 CHEMBL553175 CHEMBL553174 CHEMBL557527 CHEMBL552567 CHEMBL555207 CHEMBL1210423 CHEMBL1229205 CHEMBL538708 CHEMBL557085 CHEMBL610472 CHEMBL38958 CHEMBL313489 CHEMBL16596 CHEMBL310384 CHEMBL78938 CHEMBL39617 CHEMBL78013 CHEMBL289751 CHEMBL433133 CHEMBL80802 CHEMBL80726 CHEMBL79881 CHEMBL538954 CHEMBL78789 CHEMBL80235 CHEMBL38545 CHEMBL444304 CHEMBL310055 CHEMBL39473 CHEMBL79383 CHEMBL82760 CHEMBL310727 CHEMBL311968 CHEMBL80512 CHEMBL40073 CHEMBL289586 CHEMBL78201 CHEMBL96259 CHEMBL96767 CHEMBL594105 CHEMBL80287 CHEMBL433137 CHEMBL47539 CHEMBL80696 CHEMBL607035 CHEMBL610187 CHEMBL311112 CHEMBL96418 CHEMBL329217 CHEMBL593389 CHEMBL595872 CHEMBL594104 CHEMBL610473 CHEMBL610188 CHEMBL595092 CHEMBL317482 CHEMBL610474 CHEMBL594303 CHEMBL96899 CHEMBL595033 CHEMBL450016 CHEMBL319877 CHEMBL295761 CHEMBL96635 CHEMBL76750 CHEMBL96241 CHEMBL93022 CHEMBL92469 CHEMBL96300 CHEMBL96424 CHEMBL50170 CHEMBL96412 CHEMBL329529 CHEMBL430487 CHEMBL78854 CHEMBL604687 CHEMBL594773 CHEMBL38513 CHEMBL38884 CHEMBL610470 CHEMBL610186 CHEMBL327889 CHEMBL605917 CHEMBL38949 CHEMBL96841 CHEMBL594794 CHEMBL604477 CHEMBL96611 CHEMBL609878 CHEMBL596178 CHEMBL36331
22 . 1 22 23 1.52 S(-C)-c1:c2:c:c:c:c:c:2:n(-C-c:c:c:c:c):c:1-C-C(-C)(-C)-C
#   query=CHEMBL605902 num hits=100 minimum score=0.90 
#  Using CHEMBL605902 CHEMBL606276 CHEMBL376421 CHEMBL608468 CHEMBL205933 CHEMBL443485 CHEMBL40252 CHEMBL383769 CHEMBL404658 CHEMBL11909 CHEMBL605682 CHEMBL302376 CHEMBL610594 CHEMBL276846 CHEMBL443494 CHEMBL605070 CHEMBL607632 CHEMBL603354 CHEMBL605676 CHEMBL1212980 CHEMBL376278 CHEMBL611267 CHEMBL603180 CHEMBL383144 CHEMBL609214 CHEMBL611922 CHEMBL308037 CHEMBL193573 CHEMBL496927 CHEMBL1791403 CHEMBL608911 CHEMBL605064 CHEMBL604824 CHEMBL605215 CHEMBL30690 CHEMBL222680 CHEMBL1630945 CHEMBL605234 CHEMBL604657 CHEMBL525000 CHEMBL557087 CHEMBL1715173 CHEMBL196595 CHEMBL372859 CHEMBL204601 CHEMBL277041 CHEMBL605225 CHEMBL610838 CHEMBL609353 CHEMBL608922 CHEMBL525186 CHEMBL609164 CHEMBL193417 CHEMBL372451 CHEMBL232751 CHEMBL607918 CHEMBL608943 CHEMBL1356389 CHEMBL611866 CHEMBL608607 CHEMBL388757 CHEMBL73237 CHEMBL498157 CHEMBL604826 CHEMBL389706 CHEMBL373473 CHEMBL577458 CHEMBL605670 CHEMBL190100 CHEMBL23876 CHEMBL23975 CHEMBL605896 CHEMBL471144 CHEMBL1651381 CHEMBL605886 CHEMBL236757 CHEMBL1706667 CHEMBL610835 CHEMBL561654 CHEMBL193736 CHEMBL472733 CHEMBL1724176 CHEMBL611260 CHEMBL62847 CHEMBL195193 CHEMBL195660 CHEMBL606332 CHEMBL608031 CHEMBL578819 CHEMBL608312 CHEMBL196596 CHEMBL611106 CHEMBL1688963 CHEMBL610430 CHEMBL42529 CHEMBL191917 CHEMBL611536 CHEMBL43700 CHEMBL551104 CHEMBL389707
23 . 1 17 19 0.49 O1-C(-C)-C-C(-O)-C-1-n1:c:n:c2:c(-N):n:c:n:c:1:2
#   query=CHEMBL1085746 num hits=9 minimum score=0.81 
#  Using CHEMBL1085746 CHEMBL589135 CHEMBL589621 CHEMBL590106 CHEMBL589859 CHEMBL589375 CHEMBL608263 CHEMBL592743 CHEMBL589620
24 . 1 24 25 0.25 Cl-c1:c:c(-Cl):c:c:c:1-C-N-C(-N1-C-C-C(-O-c(:c:c):c:c)-C-C-1)=O
#   query=CHEMBL1326573 num hits=8 minimum score=0.90 
#  Using CHEMBL1326573 CHEMBL1534275 CHEMBL1428178 CHEMBL1351062 CHEMBL1560499 CHEMBL1306040 CHEMBL1557726 CHEMBL1879237
25 . 1 17 18 0.13 O=c1:n(-c2:c:c:c:c:c:2):c(-C):c:c(-C):c:1-C#N
## Total: 25/14.5s (1.7/s) Complete: 25/14.5s (1.7/s) Incomplete: 0/0.0s Fail: 0 Kill: 0
#   query=CHEMBL191866 num hits=11 minimum score=0.80 
#  Using CHEMBL191866 CHEMBL373148 CHEMBL193202 CHEMBL192116 CHEMBL494147 CHEMBL193105 CHEMBL190183 CHEMBL369883 CHEMBL450844 CHEMBL512323 CHEMBL365648
26 . 1 13 14 0.13 N1(-C-c2:c:c:c:c:c:2-C-C-1)-C(-C)=O
#   query=CHEMBL512663 num hits=15 minimum score=0.80 
#  Using CHEMBL512663 CHEMBL469576 CHEMBL470839 CHEMBL470431 CHEMBL523912 CHEMBL470002 CHEMBL470430 CHEMBL512500 CHEMBL446255 CHEMBL512678 CHEMBL469353 CHEMBL470845 CHEMBL455500 CHEMBL513382 CHEMBL469577
27 . 1 15 16 0.12 Cl-c1:c:c:c(-C-N2-C-C-C-C-C-2):c(-F):c:1
#   query=CHEMBL1365757 num hits=17 minimum score=0.80 
#  Using CHEMBL1365757 CHEMBL1336263 CHEMBL1087588 CHEMBL1087589 CHEMBL1087831 CHEMBL1087583 CHEMBL1087830 CHEMBL1098027 CHEMBL1087715 CHEMBL1088096 CHEMBL1519974 CHEMBL1087584 CHEMBL1421866 CHEMBL1088666 CHEMBL1098368 CHEMBL1466317 CHEMBL1526005
28 . 1 22 24 0.31 O-C(-C1-C(-c2:c:c:c:c:c:2)-C(-C(-O)=O)-C-1-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1541444 num hits=11 minimum score=0.80 
#  Using CHEMBL1541444 CHEMBL1471382 CHEMBL1403443 CHEMBL1462010 CHEMBL1608380 CHEMBL1868730 CHEMBL1885775 CHEMBL1613162 CHEMBL1865230 CHEMBL1875312 CHEMBL1889495
29 . 1 24 25 0.24 S(-N(-C-C)-C-C)(-N1-C-C-C-C(-C(-N-C-c2:c:c:c:c:c:2)=O)-C-1)(=O)=O
#   query=CHEMBL259562 num hits=100 minimum score=0.84 
#  Using CHEMBL259562 CHEMBL177909 CHEMBL176704 CHEMBL120673 CHEMBL1138 CHEMBL195023 CHEMBL199141 CHEMBL174491 CHEMBL107053 CHEMBL485896 CHEMBL173660 CHEMBL177509 CHEMBL122846 CHEMBL487545 CHEMBL382923 CHEMBL61632 CHEMBL108533 CHEMBL322048 CHEMBL198414 CHEMBL144511 CHEMBL177992 CHEMBL331490 CHEMBL420906 CHEMBL122463 CHEMBL435543 CHEMBL107134 CHEMBL123833 CHEMBL121882 CHEMBL122624 CHEMBL331935 CHEMBL123752 CHEMBL123706 CHEMBL62191 CHEMBL198686 CHEMBL368293 CHEMBL368969 CHEMBL121961 CHEMBL177906 CHEMBL122660 CHEMBL121041 CHEMBL123395 CHEMBL432830 CHEMBL122814 CHEMBL125113 CHEMBL124302 CHEMBL122755 CHEMBL334177 CHEMBL333533 CHEMBL333932 CHEMBL175395 CHEMBL121185 CHEMBL122297 CHEMBL175008 CHEMBL121819 CHEMBL123275 CHEMBL123497 CHEMBL321697 CHEMBL120333 CHEMBL166207 CHEMBL174757 CHEMBL175133 CHEMBL109701 CHEMBL261595 CHEMBL173933 CHEMBL421041 CHEMBL322721 CHEMBL371062 CHEMBL107596 CHEMBL198158 CHEMBL125825 CHEMBL122742 CHEMBL120852 CHEMBL483979 CHEMBL425014 CHEMBL108514 CHEMBL334314 CHEMBL365526 CHEMBL331668 CHEMBL410141 CHEMBL122387 CHEMBL333439 CHEMBL120614 CHEMBL121994 CHEMBL434610 CHEMBL519197 CHEMBL122618 CHEMBL431480 CHEMBL324209 CHEMBL370548 CHEMBL197121 CHEMBL332985 CHEMBL520180 CHEMBL109919 CHEMBL123715 CHEMBL110200 CHEMBL331047 CHEMBL486924 CHEMBL50443 CHEMBL122999 CHEMBL107809
30 . 1 20 22 1.31 N1(-c2:c:c:c:c:c:2)-C(-C(-C-C-C)-C-1-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1515359 num hits=100 minimum score=0.80 
#  Using CHEMBL1515359 CHEMBL1590658 CHEMBL1447567 CHEMBL1384017 CHEMBL1456416 CHEMBL1308819 CHEMBL1703007 CHEMBL1707819 CHEMBL1500793 CHEMBL1334715 CHEMBL1558314 CHEMBL1716759 CHEMBL1309677 CHEMBL1305094 CHEMBL1579087 CHEMBL1725235 CHEMBL1496426 CHEMBL1732323 CHEMBL1557037 CHEMBL1720941 CHEMBL1404525 CHEMBL1493520 CHEMBL1713532 CHEMBL1900964 CHEMBL1515886 CHEMBL1307251 CHEMBL1481879 CHEMBL1537422 CHEMBL1332794 CHEMBL1725984 CHEMBL1430973 CHEMBL1710730 CHEMBL1345457 CHEMBL1891943 CHEMBL1713641 CHEMBL1699988 CHEMBL1433390 CHEMBL1411283 CHEMBL1304822 CHEMBL1421601 CHEMBL1901011 CHEMBL1724603 CHEMBL1467072 CHEMBL1892047 CHEMBL1897560 CHEMBL1722001 CHEMBL1707061 CHEMBL1888762 CHEMBL1563846 CHEMBL1732410 CHEMBL1719751 CHEMBL1355614 CHEMBL1873889 CHEMBL1590591 CHEMBL1903876 CHEMBL1726602 CHEMBL1392882 CHEMBL1383964 CHEMBL1309351 CHEMBL1894296 CHEMBL1713385 CHEMBL1597236 CHEMBL1711175 CHEMBL1471191 CHEMBL1485177 CHEMBL1518556 CHEMBL1467527 CHEMBL1456675 CHEMBL1337124 CHEMBL1402930 CHEMBL1711916 CHEMBL1303713 CHEMBL1478903 CHEMBL1706612 CHEMBL1897812 CHEMBL1711661 CHEMBL1498687 CHEMBL1557395 CHEMBL1486248 CHEMBL1872830 CHEMBL1420732 CHEMBL1417642 CHEMBL1893455 CHEMBL1415977 CHEMBL1339781 CHEMBL1506846 CHEMBL1577733 CHEMBL1374941 CHEMBL1355336 CHEMBL1718373 CHEMBL1704772 CHEMBL1607780 CHEMBL1710944 CHEMBL1716139 CHEMBL1384384 CHEMBL1468158 CHEMBL1730600 CHEMBL1885904 CHEMBL1434197 CHEMBL1876904
31 . 1 14 14 0.24 S(-N(-C-C)-C-C)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL223517 num hits=15 minimum score=0.80 
#  Using CHEMBL223517 CHEMBL375852 CHEMBL434754 CHEMBL223851 CHEMBL435928 CHEMBL374943 CHEMBL221004 CHEMBL385331 CHEMBL220155 CHEMBL376521 CHEMBL219989 CHEMBL374896 CHEMBL220618 CHEMBL221105 CHEMBL222563
32 . 1 23 25 0.33 s1:c(-c2:c:c:c:c:c:2):n:c(-c2:c:c:c:c:c:2):c:1-N-C(-c:c:c)=O
#   query=CHEMBL57249 num hits=96 minimum score=0.83 
#  Using CHEMBL57249 CHEMBL56975 CHEMBL57605 CHEMBL57346 CHEMBL292007 CHEMBL57155 CHEMBL294448 CHEMBL298618 CHEMBL57321 CHEMBL58633 CHEMBL293350 CHEMBL293966 CHEMBL291503 CHEMBL61071 CHEMBL57031 CHEMBL57365 CHEMBL61019 CHEMBL432710 CHEMBL61201 CHEMBL301659 CHEMBL57941 CHEMBL57861 CHEMBL57091 CHEMBL60929 CHEMBL58599 CHEMBL56972 CHEMBL294397 CHEMBL57450 CHEMBL60802 CHEMBL432892 CHEMBL58438 CHEMBL56512 CHEMBL58423 CHEMBL301872 CHEMBL57043 CHEMBL57373 CHEMBL58582 CHEMBL292191 CHEMBL56108 CHEMBL56840 CHEMBL59253 CHEMBL57275 CHEMBL301208 CHEMBL60740 CHEMBL60868 CHEMBL58531 CHEMBL294033 CHEMBL58091 CHEMBL433631 CHEMBL294197 CHEMBL58327 CHEMBL57431 CHEMBL56991 CHEMBL61034 CHEMBL58707 CHEMBL58574 CHEMBL56963 CHEMBL57449 CHEMBL57634 CHEMBL56128 CHEMBL61084 CHEMBL291694 CHEMBL58625 CHEMBL56957 CHEMBL299926 CHEMBL293763 CHEMBL57126 CHEMBL293071 CHEMBL56736 CHEMBL218066 CHEMBL59433 CHEMBL56984 CHEMBL57258 CHEMBL58635 CHEMBL57889 CHEMBL294672 CHEMBL243331 CHEMBL57287 CHEMBL60752 CHEMBL58603 CHEMBL418302 CHEMBL56858 CHEMBL57448 CHEMBL57240 CHEMBL60643 CHEMBL57303 CHEMBL294444 CHEMBL262265 CHEMBL32590 CHEMBL1204876 CHEMBL436166 CHEMBL60626 CHEMBL57319 CHEMBL60751 CHEMBL421193 CHEMBL1207626
33 . 1 29 31 4.11 N(-C-C(-O)-c1:c:c:c:c(-Cl):c:1)-C(-C)-C-c1:c:c:c2-O-C(-O-c:2:c:1)(-C(-O)=O)-C(-O)=O
#   query=CHEMBL1435859 num hits=13 minimum score=0.80 
#  Using CHEMBL1435859 CHEMBL1520489 CHEMBL1336826 CHEMBL1535074 CHEMBL1525774 CHEMBL1558729 CHEMBL1313694 CHEMBL1324110 CHEMBL1400190 CHEMBL1517635 CHEMBL1335213 CHEMBL1372768 CHEMBL1370159
34 . 1 19 20 0.23 N1(-C-C=C-C-1(-C)-C(-N-C-C)=O)-C(-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1354685 num hits=52 minimum score=0.81 
#  Using CHEMBL1354685 CHEMBL471754 CHEMBL489760 CHEMBL504875 CHEMBL1208197 CHEMBL1208242 CHEMBL510531 CHEMBL480306 CHEMBL1395870 CHEMBL515444 CHEMBL486258 CHEMBL225110 CHEMBL490526 CHEMBL501102 CHEMBL502320 CHEMBL455449 CHEMBL454686 CHEMBL55370 CHEMBL293109 CHEMBL500389 CHEMBL508332 CHEMBL1825003 CHEMBL446638 CHEMBL1163436 CHEMBL481073 CHEMBL388958 CHEMBL1825002 CHEMBL81255 CHEMBL487609 CHEMBL447633 CHEMBL1207862 CHEMBL354835 CHEMBL449885 CHEMBL1207888 CHEMBL355524 CHEMBL359080 CHEMBL1087415 CHEMBL1076353 CHEMBL501178 CHEMBL447142 CHEMBL481470 CHEMBL454512 CHEMBL453802 CHEMBL1835960 CHEMBL460495 CHEMBL311077 CHEMBL376577 CHEMBL1701291 CHEMBL1835431 CHEMBL1253530 CHEMBL1796000 CHEMBL450718
35 . 1 19 18 18.15 C(-C-C-C)(-C-C-C-C)-C(-C)-C-C-C-C(-C)-C-C-C-C
#   query=CHEMBL1549146 num hits=82 minimum score=0.80 
#  Using CHEMBL1549146 CHEMBL1536719 CHEMBL1337300 CHEMBL1871432 CHEMBL1463138 CHEMBL1870200 CHEMBL1444492 CHEMBL1698364 CHEMBL1307508 CHEMBL1499080 CHEMBL1505336 CHEMBL1900568 CHEMBL1342601 CHEMBL1879493 CHEMBL1882932 CHEMBL1339509 CHEMBL1478385 CHEMBL1370937 CHEMBL1899832 CHEMBL1581424 CHEMBL1546031 CHEMBL1466760 CHEMBL1705899 CHEMBL1307010 CHEMBL1546054 CHEMBL1900840 CHEMBL1895470 CHEMBL1392437 CHEMBL1522848 CHEMBL1526064 CHEMBL1897647 CHEMBL1470894 CHEMBL1361499 CHEMBL1462449 CHEMBL1380711 CHEMBL1538148 CHEMBL1404851 CHEMBL1417301 CHEMBL1465208 CHEMBL1596082 CHEMBL1303413 CHEMBL1478313 CHEMBL1703931 CHEMBL1353519 CHEMBL1866307 CHEMBL1872302 CHEMBL1581608 CHEMBL1501907 CHEMBL1487941 CHEMBL1732997 CHEMBL1352926 CHEMBL1520487 CHEMBL1794095 CHEMBL1342426 CHEMBL1903494 CHEMBL1720354 CHEMBL1874262 CHEMBL1726189 CHEMBL1699438 CHEMBL1550947 CHEMBL1379104 CHEMBL1420232 CHEMBL1329369 CHEMBL1300680 CHEMBL1305009 CHEMBL1570801 CHEMBL1354208 CHEMBL1346357 CHEMBL1903570 CHEMBL1882708 CHEMBL1878356 CHEMBL1734184 CHEMBL1577396 CHEMBL1895197 CHEMBL1525101 CHEMBL1367865 CHEMBL1726907 CHEMBL1885241 CHEMBL1723307 CHEMBL1563801 CHEMBL1366099 CHEMBL1438249
36 . 1 17 18 0.28 O=C(-N-c1:n(-C2-C-C-N(-C-C)-C-C-2):n:c:c:1)-C
#   query=CHEMBL197465 num hits=2 minimum score=0.91 
#  Using CHEMBL197465 CHEMBL195452
37 . 1 22 24 0.23 s1:c2:n:c:c(-C(-N-C-c3:c:c:c(-Cl):c:c:3)=O):c(-O):c:2:c:c:1-C
#   query=CHEMBL1415078 num hits=15 minimum score=0.84 
#  Using CHEMBL1415078 CHEMBL1868349 CHEMBL1568856 CHEMBL1426293 CHEMBL1889912 CHEMBL1468751 CHEMBL1558120 CHEMBL1458882 CHEMBL1582330 CHEMBL1494743 CHEMBL1535069 CHEMBL1300816 CHEMBL1543081 CHEMBL1610753 CHEMBL1598041
38 . 1 22 24 0.44 o1:n:c(-C2(-c3:c:c:c(-C):c:c:3)-C-C-C-C-2):n:c:1-C-N(-C)-C-C
#   query=CHEMBL1564645 num hits=29 minimum score=0.80 
#  Using CHEMBL1564645 CHEMBL1433675 CHEMBL1359935 CHEMBL1707451 CHEMBL1866766 CHEMBL1558882 CHEMBL1436269 CHEMBL1470327 CHEMBL1395269 CHEMBL1486456 CHEMBL1361300 CHEMBL1530250 CHEMBL1443153 CHEMBL551034 CHEMBL1476578 CHEMBL1360712 CHEMBL1479694 CHEMBL1604363 CHEMBL1702627 CHEMBL1431761 CHEMBL1324724 CHEMBL1330224 CHEMBL1892273 CHEMBL1604543 CHEMBL1567178 CHEMBL1904592 CHEMBL1394814 CHEMBL1886260 CHEMBL1712718
39 . 1 24 26 0.26 S(-c1:n:n:c(-C-O-c2:c:c:c:c:c:2):o:1)-C-C(-N-c1:c:c:c:c:c:1)=O
#   query=CHEMBL312185 num hits=100 minimum score=0.83 
#  Using CHEMBL312185 CHEMBL314782 CHEMBL81991 CHEMBL314431 CHEMBL86158 CHEMBL82637 CHEMBL430831 CHEMBL315453 CHEMBL315042 CHEMBL86208 CHEMBL310143 CHEMBL84689 CHEMBL84614 CHEMBL420408 CHEMBL83398 CHEMBL86112 CHEMBL84657 CHEMBL263811 CHEMBL421347 CHEMBL315523 CHEMBL315598 CHEMBL420220 CHEMBL82399 CHEMBL463431 CHEMBL83869 CHEMBL312886 CHEMBL85158 CHEMBL85784 CHEMBL61699 CHEMBL85005 CHEMBL314936 CHEMBL85623 CHEMBL85706 CHEMBL304715 CHEMBL64052 CHEMBL595959 CHEMBL82351 CHEMBL451500 CHEMBL314394 CHEMBL594108 CHEMBL85093 CHEMBL64824 CHEMBL84601 CHEMBL454507 CHEMBL605935 CHEMBL421528 CHEMBL85307 CHEMBL313309 CHEMBL1206815 CHEMBL83994 CHEMBL314346 CHEMBL505431 CHEMBL82393 CHEMBL603626 CHEMBL60026 CHEMBL82263 CHEMBL595039 CHEMBL595064 CHEMBL86181 CHEMBL85941 CHEMBL593656 CHEMBL83197 CHEMBL595038 CHEMBL86156 CHEMBL421156 CHEMBL596394 CHEMBL316171 CHEMBL453855 CHEMBL85004 CHEMBL64544 CHEMBL82394 CHEMBL84556 CHEMBL594109 CHEMBL315979 CHEMBL596185 CHEMBL61116 CHEMBL84425 CHEMBL596447 CHEMBL592931 CHEMBL86239 CHEMBL85940 CHEMBL313272 CHEMBL310130 CHEMBL59953 CHEMBL315762 CHEMBL312101 CHEMBL85978 CHEMBL84989 CHEMBL81960 CHEMBL313015 CHEMBL85056 CHEMBL84299 CHEMBL86204 CHEMBL83813 CHEMBL82695 CHEMBL84099 CHEMBL85611 CHEMBL85454 CHEMBL82017 CHEMBL86229
40 . 1 19 20 0.80 N1-N=C(-c2:c:c:c(-O-C):c:c:2)-C(-C-C)-C(-C-C)-C-1=O
#   query=CHEMBL1773608 num hits=100 minimum score=0.81 
#  Using CHEMBL1773608 CHEMBL69224 CHEMBL167834 CHEMBL67056 CHEMBL594248 CHEMBL68562 CHEMBL596552 CHEMBL608678 CHEMBL68832 CHEMBL1773609 CHEMBL167536 CHEMBL1773607 CHEMBL167562 CHEMBL166523 CHEMBL225211 CHEMBL420139 CHEMBL167940 CHEMBL464546 CHEMBL351392 CHEMBL354036 CHEMBL70113 CHEMBL1773498 CHEMBL65798 CHEMBL69311 CHEMBL305022 CHEMBL417055 CHEMBL420917 CHEMBL353801 CHEMBL70112 CHEMBL166383 CHEMBL65966 CHEMBL352269 CHEMBL66458 CHEMBL68385 CHEMBL71930 CHEMBL69909 CHEMBL71970 CHEMBL353865 CHEMBL69242 CHEMBL593336 CHEMBL167555 CHEMBL308585 CHEMBL354254 CHEMBL464516 CHEMBL522777 CHEMBL65900 CHEMBL67821 CHEMBL69574 CHEMBL304728 CHEMBL421868 CHEMBL68552 CHEMBL166949 CHEMBL382290 CHEMBL476096 CHEMBL304780 CHEMBL458187 CHEMBL521821 CHEMBL494538 CHEMBL353803 CHEMBL66340 CHEMBL69525 CHEMBL68593 CHEMBL70067 CHEMBL71471 CHEMBL69022 CHEMBL353970 CHEMBL194558 CHEMBL1271926 CHEMBL167126 CHEMBL116844 CHEMBL168154 CHEMBL167298 CHEMBL493122 CHEMBL352715 CHEMBL167763 CHEMBL495142 CHEMBL1773497 CHEMBL485777 CHEMBL515146 CHEMBL511400 CHEMBL473999 CHEMBL117432 CHEMBL518543 CHEMBL492717 CHEMBL1555389 CHEMBL492708 CHEMBL1773619 CHEMBL502570 CHEMBL242402 CHEMBL1773496 CHEMBL1836290 CHEMBL1783943 CHEMBL167624 CHEMBL1424472 CHEMBL72617 CHEMBL508977 CHEMBL165482 CHEMBL1836292 CHEMBL424196 CHEMBL1836291
41 . 1 17 19 0.60 o1:c2:c:c:c:c:c:2:c(:c:c:1-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1365088 num hits=2 minimum score=0.95 
#  Using CHEMBL1365088 CHEMBL1489011
42 . 1 29 32 0.45 o1:c:c:c:c:1-C(-N1-C-C-N(-C(-C-S-c2:s:c(:n(-c3:c:c:c:c:c:3):n:2)=S)=O)-C-C-1)=O
#   query=CHEMBL1862634 num hits=55 minimum score=0.80 
#  Using CHEMBL1862634 CHEMBL1858421 CHEMBL1859278 CHEMBL1861987 CHEMBL1862649 CHEMBL1862563 CHEMBL1859305 CHEMBL1862397 CHEMBL1859376 CHEMBL1858124 CHEMBL1861033 CHEMBL1862340 CHEMBL1858437 CHEMBL1860847 CHEMBL1860786 CHEMBL1862309 CHEMBL1858199 CHEMBL1860795 CHEMBL1860704 CHEMBL1862122 CHEMBL1858411 CHEMBL1860768 CHEMBL1860084 CHEMBL1860905 CHEMBL1859830 CHEMBL1860588 CHEMBL1860769 CHEMBL1862196 CHEMBL1859057 CHEMBL1861169 CHEMBL1860312 CHEMBL1860046 CHEMBL1859881 CHEMBL1861580 CHEMBL1858158 CHEMBL1862629 CHEMBL1860087 CHEMBL1862298 CHEMBL1861525 CHEMBL1858085 CHEMBL1857895 CHEMBL1862612 CHEMBL1861719 CHEMBL1859570 CHEMBL1859646 CHEMBL1862313 CHEMBL1860511 CHEMBL1858740 CHEMBL1858219 CHEMBL1858138 CHEMBL1858640 CHEMBL1861018 CHEMBL1858194 CHEMBL1859652 CHEMBL1858946
43 . 1 17 19 0.29 o1:c:c(-C-n2:c:c:n:c:2):n:c:1-c1:c:c:c:c:c:1
#   query=CHEMBL563796 num hits=100 minimum score=0.99 
#  Using CHEMBL551656 CHEMBL563796 CHEMBL561978 CHEMBL559467 CHEMBL550503 CHEMBL562866 CHEMBL552190 CHEMBL181547 CHEMBL359567 CHEMBL373316 CHEMBL837 CHEMBL193383 CHEMBL1169954 CHEMBL1200137 CHEMBL1169782 CHEMBL1169966 CHEMBL436282 CHEMBL1169955 CHEMBL1171177 CHEMBL1171922 CHEMBL192021 CHEMBL1172110 CHEMBL1171176 CHEMBL365602 CHEMBL563734 CHEMBL560975 CHEMBL564913 CHEMBL563695 CHEMBL195122 CHEMBL559722 CHEMBL1172259 CHEMBL183350 CHEMBL1172254 CHEMBL128807 CHEMBL75025 CHEMBL340864 CHEMBL304164 CHEMBL128909 CHEMBL193278 CHEMBL103901 CHEMBL184100 CHEMBL108027 CHEMBL108508 CHEMBL420670 CHEMBL322998 CHEMBL1179999 CHEMBL1179994 CHEMBL75314 CHEMBL364827 CHEMBL190617 CHEMBL101344 CHEMBL111658 CHEMBL550707 CHEMBL331012 CHEMBL186541 CHEMBL600665 CHEMBL74853 CHEMBL189108 CHEMBL1172060 CHEMBL1172255 CHEMBL77937 CHEMBL341113 CHEMBL340828 CHEMBL129625 CHEMBL129619 CHEMBL565077 CHEMBL10456 CHEMBL107773 CHEMBL109029 CHEMBL109103 CHEMBL321011 CHEMBL419007 CHEMBL1179995 CHEMBL109359 CHEMBL75308 CHEMBL128413 CHEMBL73920 CHEMBL320185 CHEMBL363863 CHEMBL441645 CHEMBL1172260 CHEMBL1185783 CHEMBL143695 CHEMBL319631 CHEMBL307516 CHEMBL50835 CHEMBL170937 CHEMBL275019 CHEMBL338112 CHEMBL355582 CHEMBL353435 CHEMBL289665 CHEMBL306356 CHEMBL317416 CHEMBL162904 CHEMBL422886 CHEMBL352557 CHEMBL51495 CHEMBL355166 CHEMBL355569
44 F -1 -1 -1 30.00 -
#   query=CHEMBL1170490 num hits=53 minimum score=0.80 
#  Using CHEMBL1170490 CHEMBL1683773 CHEMBL1170492 CHEMBL1170494 CHEMBL1170493 CHEMBL1170501 CHEMBL1170491 CHEMBL1170500 CHEMBL1170489 CHEMBL1170502 CHEMBL1170508 CHEMBL1170716 CHEMBL1170495 CHEMBL1170507 CHEMBL1170506 CHEMBL1170499 CHEMBL1170510 CHEMBL1170505 CHEMBL1170496 CHEMBL1170511 CHEMBL1170509 CHEMBL1170717 CHEMBL1170718 CHEMBL1170503 CHEMBL1076223 CHEMBL1170497 CHEMBL1170498 CHEMBL1076228 CHEMBL1170512 CHEMBL1170516 CHEMBL1170715 CHEMBL1170515 CHEMBL1076226 CHEMBL1170721 CHEMBL1076216 CHEMBL1076213 CHEMBL1076215 CHEMBL1076220 CHEMBL1076235 CHEMBL1076236 CHEMBL1076218 CHEMBL1170719 CHEMBL1076225 CHEMBL1076227 CHEMBL1076224 CHEMBL1170720 CHEMBL1075625 CHEMBL1170517 CHEMBL1076222 CHEMBL1076217 CHEMBL1076238 CHEMBL1076219 CHEMBL1170504
45 F -1 -1 -1 30.00 -
#   query=CHEMBL1717387 num hits=9 minimum score=0.81 
#  Using CHEMBL1717387 CHEMBL1347515 CHEMBL1385174 CHEMBL1705831 CHEMBL1367476 CHEMBL1579241 CHEMBL1566608 CHEMBL1571840 CHEMBL1727290
46 . 1 22 24 0.34 N(-C-C1(-c2:c:c:c:c:c:2)-C-C-O-C-C-1)-C(-c1:c:c:c:c:c:1)=O
#   query=CHEMBL136497 num hits=5 minimum score=0.84 
#  Using CHEMBL136497 CHEMBL1490418 CHEMBL342886 CHEMBL134971 CHEMBL135081
47 . 1 15 16 0.07 Cl-c1:c:c:c:c:c:1-c1:n:c(-N):n:c(-N):n:1
#   query=CHEMBL452673 num hits=37 minimum score=0.80 
#  Using CHEMBL452673 CHEMBL46084 CHEMBL289650 CHEMBL442691 CHEMBL449886 CHEMBL45980 CHEMBL298425 CHEMBL494440 CHEMBL196 CHEMBL591665 CHEMBL219306 CHEMBL295629 CHEMBL164021 CHEMBL218843 CHEMBL302750 CHEMBL43847 CHEMBL42375 CHEMBL41003 CHEMBL302701 CHEMBL418075 CHEMBL67193 CHEMBL43546 CHEMBL218844 CHEMBL50385 CHEMBL218874 CHEMBL220297 CHEMBL219346 CHEMBL219404 CHEMBL218301 CHEMBL218804 CHEMBL218889 CHEMBL220190 CHEMBL218931 CHEMBL219802 CHEMBL42566 CHEMBL67587 CHEMBL495432
48 . 1 12 12 0.11 O1-C(-C(-O)=C(-O)-C-1-C(-O)-C-O)=O
#   query=CHEMBL157509 num hits=43 minimum score=0.80 
#  Using CHEMBL157509 CHEMBL182170 CHEMBL181762 CHEMBL348601 CHEMBL347220 CHEMBL183415 CHEMBL155356 CHEMBL369771 CHEMBL182855 CHEMBL1766347 CHEMBL154849 CHEMBL154107 CHEMBL182869 CHEMBL350244 CHEMBL1766338 CHEMBL1766339 CHEMBL185408 CHEMBL349786 CHEMBL185011 CHEMBL185339 CHEMBL1766331 CHEMBL1766332 CHEMBL1789139 CHEMBL1789414 CHEMBL359503 CHEMBL388874 CHEMBL1766323 CHEMBL1766324 CHEMBL1766349 CHEMBL1766326 CHEMBL1766325 CHEMBL1766334 CHEMBL1766333 CHEMBL387999 CHEMBL1766344 CHEMBL1766330 CHEMBL1766329 CHEMBL1766346 CHEMBL1766348 CHEMBL1766327 CHEMBL1766328 CHEMBL1766335 CHEMBL1766345
49 . 1 34 37 6.08 O-C-C-N-c1:n:c2:c(-N-C-c3:c:c:c:c:c:3):n:c(-N-C-C-O):n:c:2:c(-N-C-c2:c:c:c:c:c:2):n:1
#   query=CHEMBL1390704 num hits=4 minimum score=0.80 
#  Using CHEMBL1390704 CHEMBL1410096 CHEMBL1422732 CHEMBL1585304
50 . 1 24 25 0.23 S(-O-c1:c:c:c(-C=C(-C)-C(-N)=O):c:c:1-O-C)(-c1:c:c:c:c:c:1)(=O)=O
## Total: 50/109.8s (0.5/s) Complete: 48/49.8s (1.0/s) Incomplete: 0/0.0s Fail: 2 Kill: 0
#   query=CHEMBL1783552 num hits=7 minimum score=0.80 
#  Using CHEMBL1783552 CHEMBL1783556 CHEMBL1783546 CHEMBL1783547 CHEMBL1783548 CHEMBL1783554 CHEMBL1783553
51 . 1 15 15 0.03 S=C(-N-C-C)-N-C-c1:n:c(-Cl):c:n:c:1-N
#   query=CHEMBL144221 num hits=2 minimum score=0.84 
#  Using CHEMBL144221 CHEMBL144276
52 . 1 19 21 0.28 n1:n:c2-C(-C)(-C)-C-C(-C)(-C)-c:2:n:c:1-c1:c:c:c:c:c:1
#   query=CHEMBL1716431 num hits=100 minimum score=0.80 
#  Using CHEMBL1716431 CHEMBL1720610 CHEMBL1555155 CHEMBL1724851 CHEMBL1417971 CHEMBL1733788 CHEMBL1343472 CHEMBL1709536 CHEMBL1735609 CHEMBL1733910 CHEMBL1425364 CHEMBL1865606 CHEMBL1712305 CHEMBL1715787 CHEMBL1727489 CHEMBL1561146 CHEMBL1392664 CHEMBL1474428 CHEMBL1873332 CHEMBL1601321 CHEMBL1515254 CHEMBL1512022 CHEMBL1886978 CHEMBL1879728 CHEMBL1551230 CHEMBL1357434 CHEMBL1318322 CHEMBL1355844 CHEMBL1397588 CHEMBL1416864 CHEMBL1515293 CHEMBL1590170 CHEMBL1414971 CHEMBL1395814 CHEMBL1724812 CHEMBL1902369 CHEMBL1456834 CHEMBL1727030 CHEMBL1447222 CHEMBL1703841 CHEMBL1726876 CHEMBL1552374 CHEMBL1734524 CHEMBL1735593 CHEMBL1863718 CHEMBL1734294 CHEMBL1727119 CHEMBL1728983 CHEMBL1436618 CHEMBL1711738 CHEMBL1434987 CHEMBL1553099 CHEMBL1704166 CHEMBL1445769 CHEMBL1398891 CHEMBL1400416 CHEMBL1731220 CHEMBL1729442 CHEMBL1901538 CHEMBL1874212 CHEMBL1735136 CHEMBL1354348 CHEMBL1885101 CHEMBL1711814 CHEMBL1712755 CHEMBL1355930 CHEMBL1704394 CHEMBL1461617 CHEMBL1481623 CHEMBL1718746 CHEMBL1731687 CHEMBL1303289 CHEMBL1609204 CHEMBL1716472 CHEMBL1704005 CHEMBL1323655 CHEMBL1711488 CHEMBL1901880 CHEMBL1437794 CHEMBL1335425 CHEMBL1891137 CHEMBL1873680 CHEMBL1418228 CHEMBL1435034 CHEMBL1435670 CHEMBL1318198 CHEMBL1544169 CHEMBL1593280 CHEMBL1706700 CHEMBL1529461 CHEMBL1718231 CHEMBL1699107 CHEMBL1443289 CHEMBL1362665 CHEMBL1338617 CHEMBL1906536 CHEMBL1548821 CHEMBL1324848 CHEMBL1596324 CHEMBL1733230
53 . 1 17 17 0.24 S(-N(-C)-C)(-c1:c:c:c:c(-C(-N-C-C)=O):c:1)(=O)=O
#   query=CHEMBL1254142 num hits=100 minimum score=0.90 
#  Using CHEMBL1254142 CHEMBL1254396 CHEMBL1254236 CHEMBL1254237 CHEMBL1254397 CHEMBL1254323 CHEMBL1254322 CHEMBL1631243 CHEMBL1631244 CHEMBL1631241 CHEMBL1631248 CHEMBL1631242 CHEMBL1631247 CHEMBL1631249 CHEMBL1631245 CHEMBL1631246 CHEMBL266880 CHEMBL415777 CHEMBL414522 CHEMBL436898 CHEMBL437607 CHEMBL1207498 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL414770 CHEMBL412044 CHEMBL386908 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL415378 CHEMBL413822 CHEMBL407705 CHEMBL386208 CHEMBL406224 CHEMBL406174 CHEMBL411198 CHEMBL413217 CHEMBL505476 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL499925 CHEMBL263464 CHEMBL268828 CHEMBL386533 CHEMBL386790 CHEMBL412043 CHEMBL407914 CHEMBL406741 CHEMBL437228 CHEMBL437993 CHEMBL441178 CHEMBL438458 CHEMBL454725 CHEMBL505509 CHEMBL505204 CHEMBL413400 CHEMBL410583 CHEMBL506038 CHEMBL406712 CHEMBL437218 CHEMBL267903 CHEMBL410207
54 . 1 5 4 0.09 C(-C)(-C)-C-C
#   query=CHEMBL455651 num hits=100 minimum score=0.80 
#  Using CHEMBL455651 CHEMBL454648 CHEMBL455429 CHEMBL462385 CHEMBL509406 CHEMBL453655 CHEMBL453862 CHEMBL509881 CHEMBL455428 CHEMBL451462 CHEMBL510436 CHEMBL507722 CHEMBL455427 CHEMBL453629 CHEMBL462192 CHEMBL508739 CHEMBL455657 CHEMBL453895 CHEMBL460102 CHEMBL515001 CHEMBL476577 CHEMBL476993 CHEMBL476578 CHEMBL487067 CHEMBL508129 CHEMBL488085 CHEMBL487066 CHEMBL507142 CHEMBL488084 CHEMBL475948 CHEMBL488257 CHEMBL455467 CHEMBL455468 CHEMBL453651 CHEMBL488256 CHEMBL519422 CHEMBL460087 CHEMBL518826 CHEMBL460086 CHEMBL444194 CHEMBL514384 CHEMBL477567 CHEMBL478407 CHEMBL477785 CHEMBL478241 CHEMBL515311 CHEMBL478242 CHEMBL478828 CHEMBL515839 CHEMBL483590 CHEMBL478409 CHEMBL457979 CHEMBL477568 CHEMBL477786 CHEMBL484555 CHEMBL478408 CHEMBL1164652 CHEMBL514690 CHEMBL515854 CHEMBL457888 CHEMBL1195243 CHEMBL608550 CHEMBL268814 CHEMBL409046 CHEMBL413230 CHEMBL454044 CHEMBL524689 CHEMBL508136 CHEMBL385985 CHEMBL500136 CHEMBL411973 CHEMBL1288711 CHEMBL1681929 CHEMBL476518 CHEMBL454649 CHEMBL1185421 CHEMBL125858 CHEMBL153664 CHEMBL265312 CHEMBL384108 CHEMBL436308 CHEMBL449226 CHEMBL504373 CHEMBL508944 CHEMBL510266 CHEMBL525573 CHEMBL526532 CHEMBL538135 CHEMBL553869 CHEMBL1187864 CHEMBL1187447 CHEMBL449190 CHEMBL384837 CHEMBL454043 CHEMBL413675 CHEMBL1185881 CHEMBL505688 CHEMBL502900 CHEMBL299922 CHEMBL455251
55 . 1 6 6 0.08 c1:c:c:c:c:c:1
#   query=CHEMBL251545 num hits=10 minimum score=0.81 
#  Using CHEMBL251545 CHEMBL251544 CHEMBL251144 CHEMBL251146 CHEMBL251336 CHEMBL400920 CHEMBL251145 CHEMBL251337 CHEMBL248718 CHEMBL251338
56 . 1 35 38 2.77 O=C(-N-c1:c:c:c:c:c:1)-C(-c1:c:c:c(-C(-N-c2:c:c:c:c:c:2-N)=O):c:c:1)-C(-N-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1557193 num hits=33 minimum score=0.80 
#  Using CHEMBL1557193 CHEMBL1455372 CHEMBL1392923 CHEMBL1516512 CHEMBL1382266 CHEMBL1538046 CHEMBL1391696 CHEMBL1546532 CHEMBL1524318 CHEMBL1350459 CHEMBL1517014 CHEMBL1484069 CHEMBL1330424 CHEMBL1535628 CHEMBL1519041 CHEMBL1521093 CHEMBL1392648 CHEMBL1424270 CHEMBL1403167 CHEMBL1385319 CHEMBL1370886 CHEMBL1404779 CHEMBL1442139 CHEMBL1389407 CHEMBL1884080 CHEMBL1299941 CHEMBL1542732 CHEMBL1569002 CHEMBL1866737 CHEMBL1508468 CHEMBL1705824 CHEMBL1375305 CHEMBL1900256
57 . 1 16 17 0.11 S(-N-c1:c:c:c:c:c:1)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL1705567 num hits=100 minimum score=0.81 
#  Using CHEMBL1705567 CHEMBL1543230 CHEMBL1441857 CHEMBL1902012 CHEMBL1510785 CHEMBL1403909 CHEMBL1461581 CHEMBL1721403 CHEMBL1332788 CHEMBL1571633 CHEMBL1366099 CHEMBL1723713 CHEMBL1587847 CHEMBL1725064 CHEMBL1383744 CHEMBL1388585 CHEMBL1705003 CHEMBL1721503 CHEMBL1575778 CHEMBL1453431 CHEMBL1883216 CHEMBL1604022 CHEMBL1529986 CHEMBL1479149 CHEMBL1387776 CHEMBL1471038 CHEMBL1898545 CHEMBL1881613 CHEMBL1886007 CHEMBL1732799 CHEMBL1722366 CHEMBL1712861 CHEMBL1583609 CHEMBL1328383 CHEMBL1466327 CHEMBL1470155 CHEMBL1900047 CHEMBL1894368 CHEMBL1573527 CHEMBL1581584 CHEMBL1699830 CHEMBL1453391 CHEMBL1478543 CHEMBL1459618 CHEMBL1731831 CHEMBL1507315 CHEMBL1334155 CHEMBL1594259 CHEMBL1711306 CHEMBL1899868 CHEMBL1349058 CHEMBL1716660 CHEMBL1894806 CHEMBL1904195 CHEMBL1889340 CHEMBL1466689 CHEMBL1581486 CHEMBL1734193 CHEMBL1596815 CHEMBL1733716 CHEMBL1367865 CHEMBL1717712 CHEMBL1346113 CHEMBL1583987 CHEMBL1415835 CHEMBL1717938 CHEMBL1528055 CHEMBL1582480 CHEMBL1461220 CHEMBL1507516 CHEMBL1518335 CHEMBL1529991 CHEMBL1402542 CHEMBL1418152 CHEMBL1890263 CHEMBL1705457 CHEMBL1309161 CHEMBL1569839 CHEMBL1581792 CHEMBL1903465 CHEMBL1904148 CHEMBL1713378 CHEMBL1466472 CHEMBL1573645 CHEMBL1604538 CHEMBL1708831 CHEMBL1525779 CHEMBL1699333 CHEMBL1520846 CHEMBL1444572 CHEMBL1732203 CHEMBL1478127 CHEMBL578261 CHEMBL1730865 CHEMBL1493933 CHEMBL1520652 CHEMBL1864682 CHEMBL1727387 CHEMBL1875664 CHEMBL1727948
58 . 1 17 18 0.32 O=C(-N-c1:n(-C2-C-C-N(-C)-C-C-2):n:c:c:1)-C-C
#   query=CHEMBL129470 num hits=31 minimum score=0.81 
#  Using CHEMBL129470 CHEMBL130352 CHEMBL435011 CHEMBL341102 CHEMBL126022 CHEMBL128449 CHEMBL129697 CHEMBL126911 CHEMBL128500 CHEMBL338569 CHEMBL126443 CHEMBL129329 CHEMBL341521 CHEMBL129212 CHEMBL340539 CHEMBL339950 CHEMBL129808 CHEMBL126508 CHEMBL419615 CHEMBL125968 CHEMBL75099 CHEMBL340475 CHEMBL129552 CHEMBL340103 CHEMBL341034 CHEMBL341038 CHEMBL125739 CHEMBL126971 CHEMBL340466 CHEMBL158206 CHEMBL125402
59 . 1 17 18 0.17 O-c1:n:n:c(-C(-F)(-F)-F):c:1-C-c1:c:c:c:c:c:1
#   query=CHEMBL463786 num hits=8 minimum score=0.80 
#  Using CHEMBL463786 CHEMBL456839 CHEMBL473267 CHEMBL456832 CHEMBL511351 CHEMBL460409 CHEMBL474083 CHEMBL513772
60 . 1 22 23 0.26 O-C1-C-C-C(-C)(-C)-C(-C=C-C(-C=C-c2:c:c:c:c:c:2)=O)=C-1-C
#   query=CHEMBL1879423 num hits=100 minimum score=0.89 
#  Using CHEMBL1879423 CHEMBL1892495 CHEMBL1870495 CHEMBL1704794 CHEMBL1869191 CHEMBL1899700 CHEMBL1869087 CHEMBL1870714 CHEMBL1873903 CHEMBL1882030 CHEMBL1865244 CHEMBL1881102 CHEMBL1887094 CHEMBL1878377 CHEMBL1893086 CHEMBL1873445 CHEMBL1729660 CHEMBL1717026 CHEMBL1894978 CHEMBL1868991 CHEMBL1871515 CHEMBL1864237 CHEMBL1869150 CHEMBL1698683 CHEMBL1868994 CHEMBL1875881 CHEMBL1865475 CHEMBL1880495 CHEMBL1871906 CHEMBL1881431 CHEMBL1881750 CHEMBL1865490 CHEMBL1881313 CHEMBL1885798 CHEMBL1899491 CHEMBL1903753 CHEMBL1869671 CHEMBL1877074 CHEMBL1864766 CHEMBL1906541 CHEMBL1885905 CHEMBL1872180 CHEMBL1900184 CHEMBL1881069 CHEMBL1864070 CHEMBL1881984 CHEMBL1870481 CHEMBL1896757 CHEMBL1884135 CHEMBL1883972 CHEMBL1889997 CHEMBL1872975 CHEMBL1870411 CHEMBL1886345 CHEMBL1876023 CHEMBL1877465 CHEMBL1867861 CHEMBL1870508 CHEMBL1866227 CHEMBL1888976 CHEMBL1863773 CHEMBL1874588 CHEMBL1875243 CHEMBL1899817 CHEMBL1879945 CHEMBL1866707 CHEMBL1892926 CHEMBL1893349 CHEMBL1878330 CHEMBL1893540 CHEMBL1864598 CHEMBL1877066 CHEMBL1902714 CHEMBL1900858 CHEMBL1871841 CHEMBL1886883 CHEMBL1875109 CHEMBL1875887 CHEMBL1881375 CHEMBL1897284 CHEMBL1880054 CHEMBL1906309 CHEMBL1895745 CHEMBL1875692 CHEMBL1888614 CHEMBL1873639 CHEMBL1866104 CHEMBL1884509 CHEMBL1867489 CHEMBL1871549 CHEMBL1876728 CHEMBL1886137 CHEMBL1889620 CHEMBL1886724 CHEMBL1877647 CHEMBL1884441 CHEMBL1883181 CHEMBL1893287 CHEMBL1882166 CHEMBL1883497
61 . 1 26 28 2.50 S1(-N(-C-c2:c:c:c(-C):c:c:2)-C(-C)-C(-N(-C-c2:n:n:n(-C-C):c:2)-C-C-1)=O)=O
#   query=CHEMBL1093042 num hits=4 minimum score=0.81 
#  Using CHEMBL1093042 CHEMBL1092762 CHEMBL33691 CHEMBL1088902
62 . 1 15 15 0.01 N(-c1:c:c:c(-C):c:c:1)-C(-C-C-C-C-C)=O
#   query=CHEMBL1630591 num hits=5 minimum score=0.81 
#  Using CHEMBL1630591 CHEMBL1630599 CHEMBL1630590 CHEMBL1630604 CHEMBL1630606
63 . 1 14 15 0.06 o1:n:c(-c2:c:c:c:c:c:2):n:c:1-N-C-C
#   query=CHEMBL360642 num hits=53 minimum score=0.81 
#  Using CHEMBL360642 CHEMBL186585 CHEMBL183203 CHEMBL360181 CHEMBL185958 CHEMBL188182 CHEMBL359967 CHEMBL366151 CHEMBL184652 CHEMBL185672 CHEMBL1082198 CHEMBL1082199 CHEMBL1081794 CHEMBL184066 CHEMBL184671 CHEMBL1076665 CHEMBL184884 CHEMBL1080381 CHEMBL1076684 CHEMBL184640 CHEMBL1080380 CHEMBL1080316 CHEMBL1076583 CHEMBL361873 CHEMBL1081094 CHEMBL1080574 CHEMBL185115 CHEMBL1081120 CHEMBL184165 CHEMBL1081095 CHEMBL1086719 CHEMBL1079976 CHEMBL1082200 CHEMBL1094370 CHEMBL183629 CHEMBL577118 CHEMBL1080331 CHEMBL1080899 CHEMBL1080729 CHEMBL1079977 CHEMBL1080694 CHEMBL1079978 CHEMBL445652 CHEMBL1076687 CHEMBL425714 CHEMBL1080741 CHEMBL185850 CHEMBL571213 CHEMBL1081074 CHEMBL1081110 CHEMBL1081792 CHEMBL1086720 CHEMBL1081793
64 . 1 18 19 0.42 S(-c1:c:c:c:c:c:1)(-c1:c(:c):c(:n(-C-C):c:1):c)(=O)=O
#   query=CHEMBL1209628 num hits=100 minimum score=0.86 
#  Using CHEMBL1209628 CHEMBL1209625 CHEMBL1208801 CHEMBL1209627 CHEMBL1209693 CHEMBL1209695 CHEMBL1209624 CHEMBL1209694 CHEMBL1209553 CHEMBL1209554 CHEMBL1209476 CHEMBL1209556 CHEMBL1209555 CHEMBL1209558 CHEMBL1209557 CHEMBL1209623 CHEMBL1719562 CHEMBL266880 CHEMBL415777 CHEMBL414522 CHEMBL436898 CHEMBL437607 CHEMBL1207498 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL414770 CHEMBL412044 CHEMBL386908 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL415378 CHEMBL413822 CHEMBL407705 CHEMBL386208 CHEMBL406224 CHEMBL406174 CHEMBL411198 CHEMBL413217 CHEMBL1528190 CHEMBL453478 CHEMBL1875260 CHEMBL1405384 CHEMBL1609155 CHEMBL1711887 CHEMBL1889313 CHEMBL1308655 CHEMBL1310961 CHEMBL1564284 CHEMBL1736721 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL499925 CHEMBL263464 CHEMBL268828 CHEMBL386533 CHEMBL386790 CHEMBL412043 CHEMBL406741 CHEMBL437228 CHEMBL437993 CHEMBL441178 CHEMBL438458
65 . 1 3 2 0.10 N-C-C
#   query=CHEMBL588683 num hits=8 minimum score=0.81 
#  Using CHEMBL588683 CHEMBL1336856 CHEMBL1444540 CHEMBL369893 CHEMBL1411758 CHEMBL1899954 CHEMBL1478941 CHEMBL1452877
66 . 1 18 19 0.12 O=C-N-c1:c:c:c(-n2:n:c(-C(-F)(-F)-F):c:c:2):c:c:1
#   query=CHEMBL403999 num hits=8 minimum score=0.81 
#  Using CHEMBL403999 CHEMBL252616 CHEMBL252817 CHEMBL252200 CHEMBL254080 CHEMBL252404 CHEMBL252001 CHEMBL399283
67 . 1 25 27 0.98 Cl-c1:c:c:c(-S(-N2-C(-C-C)-C-C-C-C-2-C2(-C-c:n:c)-C-C-2)(=O)=O):c:c:1
#   query=CHEMBL1863000 num hits=22 minimum score=0.80 
#  Using CHEMBL1863000 CHEMBL1863213 CHEMBL1863286 CHEMBL1862908 CHEMBL1863300 CHEMBL1863047 CHEMBL1862825 CHEMBL1863107 CHEMBL1862800 CHEMBL1863001 CHEMBL1863267 CHEMBL1863173 CHEMBL1863425 CHEMBL1863108 CHEMBL1863069 CHEMBL1862960 CHEMBL1863163 CHEMBL1863105 CHEMBL1863445 CHEMBL1863016 CHEMBL1863205 CHEMBL1863189
68 . 1 21 23 0.38 N1(-C)-C-C-C(-N-C(-c2:c:c:c:c:c:2)-c2:c:c:c:n:c:2)-C-C-1
#   query=CHEMBL230154 num hits=24 minimum score=0.80 
#  Using CHEMBL218010 CHEMBL230154 CHEMBL230512 CHEMBL389084 CHEMBL231229 CHEMBL230513 CHEMBL276220 CHEMBL398200 CHEMBL387586 CHEMBL415671 CHEMBL387798 CHEMBL539617 CHEMBL388647 CHEMBL536781 CHEMBL385973 CHEMBL231228 CHEMBL1189006 CHEMBL1190593 CHEMBL375108 CHEMBL386031 CHEMBL449044 CHEMBL558188 CHEMBL426527 CHEMBL230046
69 . 1 21 23 0.60 N1(-c2:n:c:n:c(-N-c3:c:c:c:c:c:3):n:2)-C-C(-N)-C-C(-N)-C-1
#   query=CHEMBL93151 num hits=100 minimum score=0.84 
#  Using CHEMBL93151 CHEMBL92530 CHEMBL431267 CHEMBL328893 CHEMBL330011 CHEMBL110903 CHEMBL266806 CHEMBL262447 CHEMBL8242 CHEMBL90741 CHEMBL314754 CHEMBL431281 CHEMBL85757 CHEMBL8861 CHEMBL96218 CHEMBL330582 CHEMBL328721 CHEMBL418958 CHEMBL420546 CHEMBL8503 CHEMBL8506 CHEMBL7947 CHEMBL8645 CHEMBL316053 CHEMBL119966 CHEMBL292396 CHEMBL268814 CHEMBL409046 CHEMBL413230 CHEMBL525264 CHEMBL385985 CHEMBL268154 CHEMBL411973 CHEMBL1185421 CHEMBL265312 CHEMBL384108 CHEMBL449226 CHEMBL508944 CHEMBL510266 CHEMBL525573 CHEMBL538135 CHEMBL553869 CHEMBL1187864 CHEMBL1187447 CHEMBL449190 CHEMBL454043 CHEMBL413675 CHEMBL1185881 CHEMBL502900 CHEMBL299922 CHEMBL455251 CHEMBL505964 CHEMBL502757 CHEMBL1269232 CHEMBL1269237 CHEMBL451892 CHEMBL268835 CHEMBL85938 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL1187863 CHEMBL1187512 CHEMBL409245 CHEMBL498890 CHEMBL499474
70 . 1 5 4 0.11 N-C-C-C-C
#   query=CHEMBL62331 num hits=4 minimum score=0.82 
#  Using CHEMBL62331 CHEMBL63979 CHEMBL65255 CHEMBL194335
71 . 1 15 16 0.08 O-c1:n:c(-C-n2:c:c:n:c:2-N):c:c(-O):n:1
#   query=CHEMBL1684754 num hits=100 minimum score=0.86 
#  Using CHEMBL1684754 CHEMBL1684751 CHEMBL1684764 CHEMBL1209130 CHEMBL65761 CHEMBL1210918 CHEMBL1684761 CHEMBL1210920 CHEMBL1684758 CHEMBL472713 CHEMBL1210791 CHEMBL1210854 CHEMBL1209915 CHEMBL523765 CHEMBL1684755 CHEMBL1684763 CHEMBL489084 CHEMBL473309 CHEMBL1684759 CHEMBL562012 CHEMBL1210853 CHEMBL1210852 CHEMBL1471993 CHEMBL294811 CHEMBL1210851 CHEMBL447022 CHEMBL489086 CHEMBL1684752 CHEMBL514139 CHEMBL559693 CHEMBL66639 CHEMBL556447 CHEMBL1210261 CHEMBL489085 CHEMBL1529748 CHEMBL1344449 CHEMBL1546248 CHEMBL1173397 CHEMBL562206 CHEMBL505492 CHEMBL1450190 CHEMBL1173680 CHEMBL193585 CHEMBL1209983 CHEMBL1441483 CHEMBL304241 CHEMBL1534695 CHEMBL1684637 CHEMBL562142 CHEMBL381219 CHEMBL1209129 CHEMBL1210921 CHEMBL291647 CHEMBL405883 CHEMBL515250 CHEMBL1377168 CHEMBL1632400 CHEMBL195933 CHEMBL1684753 CHEMBL1209188 CHEMBL1209128 CHEMBL1209917 CHEMBL1542147 CHEMBL303594 CHEMBL472712 CHEMBL332286 CHEMBL1339105 CHEMBL472903 CHEMBL508175 CHEMBL1224413 CHEMBL1209913 CHEMBL1558060 CHEMBL1210788 CHEMBL1487360 CHEMBL1489852 CHEMBL1209127 CHEMBL1342160 CHEMBL1684638 CHEMBL1506611 CHEMBL1209914 CHEMBL1210790 CHEMBL1684643 CHEMBL1562646 CHEMBL562143 CHEMBL515389 CHEMBL1684639 CHEMBL1224576 CHEMBL1501626 CHEMBL514297 CHEMBL1224509 CHEMBL1210850 CHEMBL1210789 CHEMBL1271892 CHEMBL1224416 CHEMBL472716 CHEMBL440385 CHEMBL1210923 CHEMBL1224510 CHEMBL1596139 CHEMBL474940
72 . 1 20 22 1.06 N1(-N=C(-c2:c:c:c:c:c:2)-C-C-1-c1:c:c:c:c:c:1)-C(-C)=O
#   query=CHEMBL1303660 num hits=30 minimum score=0.80 
#  Using CHEMBL1303660 CHEMBL1531488 CHEMBL1717011 CHEMBL1486504 CHEMBL1390910 CHEMBL1453090 CHEMBL1464438 CHEMBL396126 CHEMBL1486301 CHEMBL233942 CHEMBL1495280 CHEMBL396125 CHEMBL1330741 CHEMBL233521 CHEMBL233520 CHEMBL1404172 CHEMBL233736 CHEMBL234153 CHEMBL1373544 CHEMBL233943 CHEMBL1445390 CHEMBL396127 CHEMBL233944 CHEMBL322179 CHEMBL1374460 CHEMBL1550649 CHEMBL1383940 CHEMBL126834 CHEMBL1404409 CHEMBL68720
73 . 1 18 19 0.28 N(-C-C)-C(-c1:c:c:c:c(-C-c2:c:c:c:c:c:2):c:1)=O
#   query=CHEMBL1414016 num hits=3 minimum score=0.82 
#  Using CHEMBL1414016 CHEMBL11757 CHEMBL269225
74 . 1 25 28 0.42 S(-N-c1:n:c2:n:c(-c3:c:c:c:c:c:3):c:c:n:2:n:1)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL56853 num hits=100 minimum score=0.85 
#  Using CHEMBL56853 CHEMBL236609 CHEMBL59111 CHEMBL59293 CHEMBL59292 CHEMBL57980 CHEMBL418296 CHEMBL58716 CHEMBL557178 CHEMBL59015 CHEMBL57422 CHEMBL58717 CHEMBL58742 CHEMBL56326 CHEMBL552853 CHEMBL291916 CHEMBL294407 CHEMBL299282 CHEMBL60912 CHEMBL58025 CHEMBL544510 CHEMBL236607 CHEMBL61301 CHEMBL61249 CHEMBL58037 CHEMBL61310 CHEMBL292640 CHEMBL301635 CHEMBL56710 CHEMBL554865 CHEMBL418143 CHEMBL58316 CHEMBL59081 CHEMBL60574 CHEMBL61178 CHEMBL300353 CHEMBL60796 CHEMBL56661 CHEMBL56875 CHEMBL299902 CHEMBL236608 CHEMBL446654 CHEMBL299057 CHEMBL236785 CHEMBL432296 CHEMBL292130 CHEMBL59008 CHEMBL60530 CHEMBL60800 CHEMBL57703 CHEMBL418454 CHEMBL543807 CHEMBL300352 CHEMBL58450 CHEMBL59469 CHEMBL296419 CHEMBL1788122 CHEMBL59353 CHEMBL60928 CHEMBL292419 CHEMBL60852 CHEMBL418272 CHEMBL62168 CHEMBL293106 CHEMBL58467 CHEMBL57851 CHEMBL58158 CHEMBL555776 CHEMBL298619 CHEMBL58698 CHEMBL57854 CHEMBL58417 CHEMBL57017 CHEMBL56376 CHEMBL418636 CHEMBL293767 CHEMBL57944 CHEMBL58954 CHEMBL417376 CHEMBL542861 CHEMBL544044 CHEMBL57175 CHEMBL541038 CHEMBL399015 CHEMBL301238 CHEMBL59130 CHEMBL57931 CHEMBL57964 CHEMBL399218 CHEMBL58745 CHEMBL57557 CHEMBL57887 CHEMBL57913 CHEMBL58344 CHEMBL61290 CHEMBL1223884 CHEMBL57734 CHEMBL1223830 CHEMBL60934 CHEMBL59175
75 . 1 23 25 1.83 N(-C-C)-C-C-C-N-c1:n:c2:c:c:c:c:c:2:n:1-C-c1:c:c:c:c:c:1
## Total: 75/123.1s (0.6/s) Complete: 73/63.1s (1.2/s) Incomplete: 0/0.0s Fail: 2 Kill: 0
#   query=CHEMBL1507792 num hits=6 minimum score=0.81 
#  Using CHEMBL1507792 CHEMBL1540709 CHEMBL1360741 CHEMBL1301599 CHEMBL1510038 CHEMBL1613405
76 . 1 24 26 0.23 S=C(-N-c1:c:c:c:c:c:1)-N1-C-C-N(-C-C=C-c2:c:c:c:c:c:2)-C-C-1
#   query=CHEMBL1626337 num hits=100 minimum score=0.84 
#  Using CHEMBL1626337 CHEMBL1443519 CHEMBL1400156 CHEMBL581244 CHEMBL531273 CHEMBL1615697 CHEMBL530738 CHEMBL533847 CHEMBL1312574 CHEMBL1359668 CHEMBL1546204 CHEMBL1566310 CHEMBL1482173 CHEMBL1540920 CHEMBL1573597 CHEMBL1725628 CHEMBL1494514 CHEMBL125858 CHEMBL265802 CHEMBL454875 CHEMBL454618 CHEMBL454360 CHEMBL476540 CHEMBL610800 CHEMBL390173 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL394317 CHEMBL394318 CHEMBL409245 CHEMBL449636 CHEMBL452819 CHEMBL459041 CHEMBL459042 CHEMBL507338 CHEMBL527429 CHEMBL409210 CHEMBL406900 CHEMBL240194 CHEMBL1269163 CHEMBL1573053 CHEMBL454359 CHEMBL514758 CHEMBL519254 CHEMBL521395 CHEMBL602443 CHEMBL602444 CHEMBL607340 CHEMBL1077671 CHEMBL507712 CHEMBL1077672 CHEMBL303615 CHEMBL1077164 CHEMBL469027 CHEMBL514366 CHEMBL511773 CHEMBL558934 CHEMBL1077162 CHEMBL540945 CHEMBL237792 CHEMBL258170 CHEMBL266586 CHEMBL414762 CHEMBL442127 CHEMBL438913
77 . 1 4 3 0.09 c(:c):c:c
#   query=CHEMBL1426980 num hits=5 minimum score=0.91 
#  Using CHEMBL1426980 CHEMBL1367779 CHEMBL1501071 CHEMBL1429374 CHEMBL1447602
78 . 1 18 20 0.31 s1:c:c:c:c:1-c1:n:n:c(-N-C-C):c2:c:c:c:c:c:2:1
#   query=CHEMBL134572 num hits=98 minimum score=0.81 
#  Using CHEMBL134572 CHEMBL334643 CHEMBL422085 CHEMBL334330 CHEMBL135390 CHEMBL236488 CHEMBL244621 CHEMBL397034 CHEMBL341429 CHEMBL436999 CHEMBL244801 CHEMBL237555 CHEMBL269365 CHEMBL326525 CHEMBL428202 CHEMBL37708 CHEMBL391160 CHEMBL134942 CHEMBL437367 CHEMBL235459 CHEMBL244832 CHEMBL392858 CHEMBL394622 CHEMBL393524 CHEMBL389966 CHEMBL391161 CHEMBL235675 CHEMBL245041 CHEMBL395563 CHEMBL394103 CHEMBL396200 CHEMBL429821 CHEMBL236490 CHEMBL245241 CHEMBL243133 CHEMBL396867 CHEMBL394721 CHEMBL395564 CHEMBL237761 CHEMBL235240 CHEMBL390901 CHEMBL389760 CHEMBL392857 CHEMBL428204 CHEMBL438857 CHEMBL391903 CHEMBL245242 CHEMBL134541 CHEMBL237800 CHEMBL390017 CHEMBL409214 CHEMBL391112 CHEMBL395800 CHEMBL427694 CHEMBL340970 CHEMBL398163 CHEMBL395801 CHEMBL237770 CHEMBL298373 CHEMBL341207 CHEMBL336129 CHEMBL134322 CHEMBL242274 CHEMBL236919 CHEMBL395962 CHEMBL335773 CHEMBL396658 CHEMBL397579 CHEMBL437956 CHEMBL236698 CHEMBL235204 CHEMBL391309 CHEMBL244565 CHEMBL397512 CHEMBL336954 CHEMBL396661 CHEMBL237762 CHEMBL397151 CHEMBL397281 CHEMBL396659 CHEMBL236697 CHEMBL341445 CHEMBL242676 CHEMBL393649 CHEMBL391573 CHEMBL436628 CHEMBL393451 CHEMBL397511 CHEMBL237763 CHEMBL391526 CHEMBL397149 CHEMBL391572 CHEMBL397150 CHEMBL238008 CHEMBL393650 CHEMBL336944 CHEMBL238009 CHEMBL336845
79 . 1 24 27 10.38 N1-c2:c:c:c:c:c:2-C(-c2:c:c:c(-C(-O)=O):c:c:2)=N-c2:c:c:c:c:c-1:2
#   query=CHEMBL186264 num hits=14 minimum score=0.82 
#  Using CHEMBL186264 CHEMBL189774 CHEMBL188753 CHEMBL187330 CHEMBL189122 CHEMBL366114 CHEMBL189517 CHEMBL365904 CHEMBL186042 CHEMBL187818 CHEMBL362752 CHEMBL188011 CHEMBL362091 CHEMBL188714
80 . 1 18 19 0.17 S1-c2:c:c(-O-C):c(-O-C):c:c:2-C-C-1-C(-C-C-C)=O
#   query=CHEMBL1076349 num hits=11 minimum score=0.81 
#  Using CHEMBL1076349 CHEMBL1081540 CHEMBL1076329 CHEMBL1079403 CHEMBL1079404 CHEMBL1688539 CHEMBL1076316 CHEMBL92985 CHEMBL242541 CHEMBL329672 CHEMBL1076333
81 . 1 17 19 0.25 N(-c1:c:c:c:c:c:1)-c1:n:c:n:c2:c:c:c:c:c:2:1
#   query=CHEMBL1429042 num hits=3 minimum score=0.84 
#  Using CHEMBL1429042 CHEMBL1566722 CHEMBL30323
82 . 1 19 21 0.22 Cl-c1:c:c:c2:c(-N-N-c3:c:c:c:c:c:3):c:c:n:c:2:c:1
#   query=CHEMBL1496959 num hits=3 minimum score=0.82 
#  Using CHEMBL1496959 CHEMBL1412911 CHEMBL1341532
83 . 1 19 21 0.18 S1-C(-C(-N=C-1-N1-C-C-N(-C)-C-C-1)=O)=C-c1:o:c:c:c:1
#   query=CHEMBL1346702 num hits=15 minimum score=0.80 
#  Using CHEMBL1346702 CHEMBL1401072 CHEMBL1875494 CHEMBL1548413 CHEMBL532504 CHEMBL1419150 CHEMBL1414619 CHEMBL1699019 CHEMBL1873631 CHEMBL1580154 CHEMBL1451789 CHEMBL1374705 CHEMBL1603191 CHEMBL1479902 CHEMBL1330778
84 . 1 20 22 0.36 N1(-C-C)-C-N=C(-N-c2:n:c3:c:c:c:c:c:3:c(-C):n:2)-N-C-1
#   query=CHEMBL1877604 num hits=8 minimum score=0.80 
#  Using CHEMBL1877604 CHEMBL1883026 CHEMBL1896697 CHEMBL1893624 CHEMBL1885251 CHEMBL1897458 CHEMBL1725301 CHEMBL1886204
85 . 1 13 14 0.07 S(-C)-c1:n:c:n:c2:n(-C-C):c:n:c:2:1
#   query=CHEMBL297333 num hits=24 minimum score=0.80 
#  Using CHEMBL297333 CHEMBL1335686 CHEMBL451369 CHEMBL298000 CHEMBL44629 CHEMBL1578952 CHEMBL1490762 CHEMBL1714538 CHEMBL1450818 CHEMBL47113 CHEMBL45055 CHEMBL1520674 CHEMBL1488703 CHEMBL47683 CHEMBL1875316 CHEMBL1567317 CHEMBL478705 CHEMBL45855 CHEMBL46066 CHEMBL476645 CHEMBL188122 CHEMBL476282 CHEMBL1557663 CHEMBL1446397
86 . 1 15 16 0.09 N(-c1:c:c:c:c:c:1)-C(-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1834460 num hits=100 minimum score=0.94 
#  Using CHEMBL1834460 CHEMBL1834459 CHEMBL1834268 CHEMBL1834269 CHEMBL1834267 CHEMBL1834264 CHEMBL1834265 CHEMBL1834270 CHEMBL1834273 CHEMBL1834271 CHEMBL1834263 CHEMBL1834266 CHEMBL1834458 CHEMBL1834272 CHEMBL36506 CHEMBL1200730 CHEMBL1394425 CHEMBL1097292 CHEMBL1097291 CHEMBL1097289 CHEMBL1097290 CHEMBL1097288 CHEMBL1097287 CHEMBL1276304 CHEMBL1797186 CHEMBL1275883 CHEMBL1275843 CHEMBL1275900 CHEMBL1275897 CHEMBL1276309 CHEMBL1187863 CHEMBL1187512 CHEMBL498890 CHEMBL499474 CHEMBL1187552 CHEMBL1187355 CHEMBL1360944 CHEMBL1610129 CHEMBL524689 CHEMBL525264 CHEMBL508136 CHEMBL268154 CHEMBL500136 CHEMBL1288711 CHEMBL502056 CHEMBL1185421 CHEMBL265312 CHEMBL302129 CHEMBL347064 CHEMBL384108 CHEMBL449226 CHEMBL508944 CHEMBL510609 CHEMBL510266 CHEMBL525573 CHEMBL538943 CHEMBL538135 CHEMBL553869 CHEMBL1187864 CHEMBL1187447 CHEMBL449190 CHEMBL454043 CHEMBL413675 CHEMBL1185881 CHEMBL502900 CHEMBL299922 CHEMBL455251 CHEMBL505964 CHEMBL502757 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564
87 . 1 6 5 0.15 C(-C)(-C)-C-C-C
#   query=CHEMBL376730 num hits=6 minimum score=0.84 
#  Using CHEMBL376730 CHEMBL221845 CHEMBL220761 CHEMBL375010 CHEMBL220966 CHEMBL220870
88 . 1 17 18 0.05 s1:n:n:c(-C(-O-c2:c:c:c:c:c:2)-C(-N-C)=O):c:1
#   query=CHEMBL1552152 num hits=88 minimum score=0.80 
#  Using CHEMBL1552152 CHEMBL1455215 CHEMBL1475531 CHEMBL1513432 CHEMBL1513527 CHEMBL1322889 CHEMBL1326206 CHEMBL1555349 CHEMBL1592374 CHEMBL1903327 CHEMBL1355920 CHEMBL1413840 CHEMBL1363256 CHEMBL1376789 CHEMBL1442581 CHEMBL1518569 CHEMBL1450336 CHEMBL1482765 CHEMBL1515446 CHEMBL1513316 CHEMBL1325602 CHEMBL1395783 CHEMBL1553767 CHEMBL1553885 CHEMBL1514394 CHEMBL1482910 CHEMBL1365684 CHEMBL1527274 CHEMBL1395583 CHEMBL1338161 CHEMBL1606102 CHEMBL1314586 CHEMBL1552481 CHEMBL1590476 CHEMBL1436744 CHEMBL1494953 CHEMBL1474913 CHEMBL1434455 CHEMBL1395271 CHEMBL1354750 CHEMBL1881457 CHEMBL1474399 CHEMBL1397691 CHEMBL1356455 CHEMBL1605167 CHEMBL1479558 CHEMBL1603055 CHEMBL1355773 CHEMBL1493499 CHEMBL1559641 CHEMBL1474155 CHEMBL1901180 CHEMBL1515515 CHEMBL1523219 CHEMBL1534992 CHEMBL1590870 CHEMBL1590930 CHEMBL283433 CHEMBL1357318 CHEMBL599665 CHEMBL599664 CHEMBL597011 CHEMBL597206 CHEMBL268501 CHEMBL599868 CHEMBL599229 CHEMBL599467 CHEMBL599227 CHEMBL590954 CHEMBL608721 CHEMBL592176 CHEMBL591241 CHEMBL599228 CHEMBL599025 CHEMBL599869 CHEMBL590710 CHEMBL598646 CHEMBL591193 CHEMBL598445 CHEMBL597811 CHEMBL589977 CHEMBL599040 CHEMBL604302 CHEMBL267786 CHEMBL610511 CHEMBL597812 CHEMBL599857 CHEMBL599858
89 . 1 19 21 0.75 O=c1:n:c(-c2:c:c:c:c:c:2):c2:c:c:c:c:c:2:n:1-C-C
#   query=CHEMBL1560249 num hits=100 minimum score=0.85 
#  Using CHEMBL1560249 CHEMBL1325820 CHEMBL1433807 CHEMBL1552215 CHEMBL1555288 CHEMBL1436461 CHEMBL1356401 CHEMBL1447168 CHEMBL1331963 CHEMBL1371425 CHEMBL1482619 CHEMBL1317469 CHEMBL1444994 CHEMBL1476402 CHEMBL1555339 CHEMBL1435846 CHEMBL1593910 CHEMBL1437376 CHEMBL1445129 CHEMBL1594817 CHEMBL1473208 CHEMBL1535985 CHEMBL1395866 CHEMBL1412165 CHEMBL1365673 CHEMBL1474513 CHEMBL1479492 CHEMBL1596294 CHEMBL1318644 CHEMBL1882957 CHEMBL1556209 CHEMBL1593099 CHEMBL1715623 CHEMBL1698962 CHEMBL1568736 CHEMBL1581047 CHEMBL1512556 CHEMBL1316497 CHEMBL1495970 CHEMBL1323329 CHEMBL1889883 CHEMBL1872403 CHEMBL1395208 CHEMBL1375055 CHEMBL1358794 CHEMBL1450398 CHEMBL1512124 CHEMBL1334150 CHEMBL1591666 CHEMBL1437074 CHEMBL1493181 CHEMBL1476802 CHEMBL1502293 CHEMBL1473087 CHEMBL1355546 CHEMBL1550942 CHEMBL1398833 CHEMBL1357320 CHEMBL1397784 CHEMBL1572761 CHEMBL1392010 CHEMBL1396681 CHEMBL1553521 CHEMBL1408637 CHEMBL1424088 CHEMBL1394236 CHEMBL1605983 CHEMBL1319259 CHEMBL1363852 CHEMBL1355914 CHEMBL1584268 CHEMBL1313541 CHEMBL1900096 CHEMBL1535258 CHEMBL1528763 CHEMBL1475980 CHEMBL1892798 CHEMBL1360707 CHEMBL1354500 CHEMBL1548228 CHEMBL1707987 CHEMBL1385139 CHEMBL1870822 CHEMBL1479850 CHEMBL1564586 CHEMBL599915 CHEMBL1709790 CHEMBL1434969 CHEMBL1729567 CHEMBL1902453 CHEMBL1355265 CHEMBL1371393 CHEMBL1404868 CHEMBL1564787 CHEMBL1728871 CHEMBL1729355 CHEMBL1560794 CHEMBL1195243 CHEMBL608550 CHEMBL1895009
90 . 1 9 9 0.12 n(:c:c):c1:c:c:c:c:c:1
#   query=CHEMBL573784 num hits=2 minimum score=0.83 
#  Using CHEMBL573784 CHEMBL444505
91 . 1 17 17 0.03 O-C(-C-C-c1:c:c:c(-O):c(-C-C=C(-C)-C):c:1)=O
#   query=CHEMBL321253 num hits=6 minimum score=0.86 
#  Using CHEMBL321253 CHEMBL113303 CHEMBL265564 CHEMBL113566 CHEMBL113367 CHEMBL113495
92 . 1 24 25 0.08 N-C(-C(-C-C-C-C-C-C-O-c1:c:c:c(-c2:c:c:c:c:c:2):c:c:1)=O)=O
#   query=CHEMBL1587600 num hits=4 minimum score=0.83 
#  Using CHEMBL1587600 CHEMBL1577811 CHEMBL1406898 CHEMBL1522967
93 . 1 17 18 0.08 N1(-C-C-N(-C)-C-C-1)-C(-C=C-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1529305 num hits=13 minimum score=0.82 
#  Using CHEMBL1529305 CHEMBL80533 CHEMBL78640 CHEMBL1715643 CHEMBL1610623 CHEMBL1889944 CHEMBL80858 CHEMBL76545 CHEMBL1376090 CHEMBL1337003 CHEMBL1367881 CHEMBL1324611 CHEMBL1877473
94 . 1 18 19 0.10 N(-C-c1:c:c:c:c:c:1)-C(-C-C-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1412891 num hits=100 minimum score=0.86 
#  Using CHEMBL1412891 CHEMBL1436349 CHEMBL1515378 CHEMBL1559919 CHEMBL1734792 CHEMBL1583974 CHEMBL1562374 CHEMBL1382859 CHEMBL1401409 CHEMBL1476141 CHEMBL1493431 CHEMBL1407036 CHEMBL1410803 CHEMBL1609668 CHEMBL1367553 CHEMBL1898983 CHEMBL1368224 CHEMBL1582571 CHEMBL1514781 CHEMBL1430708 CHEMBL1352824 CHEMBL1879364 CHEMBL1352456 CHEMBL1609625 CHEMBL1360318 CHEMBL1371699 CHEMBL1422524 CHEMBL1336332 CHEMBL1337154 CHEMBL1476933 CHEMBL1426703 CHEMBL1565928 CHEMBL1573330 CHEMBL1598182 CHEMBL1320051 CHEMBL1521567 CHEMBL1706337 CHEMBL1880802 CHEMBL1595953 CHEMBL1418155 CHEMBL1461674 CHEMBL1406757 CHEMBL1702761 CHEMBL1476121 CHEMBL1485673 CHEMBL1736176 CHEMBL1533566 CHEMBL1574126 CHEMBL1344028 CHEMBL1524645 CHEMBL1315515 CHEMBL1538665 CHEMBL1326593 CHEMBL1552548 CHEMBL1475149 CHEMBL1395174 CHEMBL1434355 CHEMBL1553971 CHEMBL1356499 CHEMBL1316025 CHEMBL1409759 CHEMBL1371550 CHEMBL1554517 CHEMBL1523214 CHEMBL1406427 CHEMBL1316027 CHEMBL1356940 CHEMBL1322198 CHEMBL1321433 CHEMBL1514543 CHEMBL1319061 CHEMBL1559128 CHEMBL1591035 CHEMBL1527663 CHEMBL1522590 CHEMBL1554119 CHEMBL1512964 CHEMBL1568421 CHEMBL1589855 CHEMBL1523692 CHEMBL1324580 CHEMBL1593151 CHEMBL1514555 CHEMBL1437067 CHEMBL1315327 CHEMBL1866769 CHEMBL1384117 CHEMBL1397484 CHEMBL1473851 CHEMBL1540644 CHEMBL1515545 CHEMBL1398717 CHEMBL1356942 CHEMBL1317517 CHEMBL1573195 CHEMBL1434089 CHEMBL1326990 CHEMBL1318645 CHEMBL1414014 CHEMBL1376500
95 . 1 17 19 0.67 s1:c2:c:c:c:c:c:2:c2:c(:n(-C-C):n:c(-C):c:1:2)=O
#   query=CHEMBL308924 num hits=2 minimum score=0.82 
#  Using CHEMBL308924 CHEMBL306462
96 . 1 15 16 0.07 N12-C-C-C-C(-C(-C(-C-2)=C(-O)-O-C-C)=O)-C-1
#   query=CHEMBL1456124 num hits=100 minimum score=0.91 
#  Using CHEMBL1456124 CHEMBL60169 CHEMBL70783 CHEMBL1541 CHEMBL1210885 CHEMBL54324 CHEMBL1210886 CHEMBL69723 CHEMBL55252 CHEMBL293043 CHEMBL433277 CHEMBL54607 CHEMBL69387 CHEMBL1205228 CHEMBL416841 CHEMBL308936 CHEMBL304364 CHEMBL306969 CHEMBL55283 CHEMBL558692 CHEMBL70784 CHEMBL54772 CHEMBL67120 CHEMBL355297 CHEMBL299551 CHEMBL1672 CHEMBL56619 CHEMBL83679 CHEMBL417755 CHEMBL53564 CHEMBL1210969 CHEMBL1210887 CHEMBL582912 CHEMBL291734 CHEMBL302722 CHEMBL53736 CHEMBL351081 CHEMBL53624 CHEMBL297912 CHEMBL299747 CHEMBL70167 CHEMBL432869 CHEMBL21109 CHEMBL65904 CHEMBL54887 CHEMBL1296 CHEMBL505125 CHEMBL430793 CHEMBL291389 CHEMBL55650 CHEMBL293051 CHEMBL52661 CHEMBL1010 CHEMBL102 CHEMBL1210970 CHEMBL55985 CHEMBL302343 CHEMBL130494 CHEMBL70079 CHEMBL63210 CHEMBL91133 CHEMBL431849 CHEMBL431163 CHEMBL330253 CHEMBL46829 CHEMBL304588 CHEMBL14703 CHEMBL573073 CHEMBL67550 CHEMBL63256 CHEMBL186 CHEMBL388266 CHEMBL91357 CHEMBL88210 CHEMBL92215 CHEMBL303107 CHEMBL313391 CHEMBL314764 CHEMBL67544 CHEMBL314785 CHEMBL66055 CHEMBL165156 CHEMBL313083 CHEMBL201 CHEMBL1200768 CHEMBL1615782 CHEMBL87984 CHEMBL89681 CHEMBL88723 CHEMBL89594 CHEMBL92213 CHEMBL66500 CHEMBL92386 CHEMBL315085 CHEMBL419626 CHEMBL430960 CHEMBL89553 CHEMBL84618 CHEMBL89077 CHEMBL305090
97 . 1 23 25 0.55 S1-C-C(-C)=C(-N2-C(-C(-N-C(-C-c3:n:c(-N):s:c:3)=O)-C-1-2)=O)-C(-O)=O
#   query=CHEMBL1494629 num hits=3 minimum score=0.96 
#  Using CHEMBL1494629 CHEMBL1584098 CHEMBL1490120
98 . 1 20 21 0.04 S1-C(-c2:c:c:c(-C):c:c:2)=N-N-C-1-C(-O)-C(-O)-C(-O)-C-O
#   query=CHEMBL1486340 num hits=2 minimum score=0.81 
#  Using CHEMBL1486340 CHEMBL1452458
99 . 1 19 20 0.08 N(-N=C-c1:c:c(-N(-O)=O):c:c:c:1-O)-c1:c:c:c:c:c:1
#   query=CHEMBL211403 num hits=2 minimum score=1.00 
#  Using CHEMBL211403 CHEMBL1615485
100 . 1 15 15 0.01 O-N(-N1-C-C-N(-C(-O-C-C)=O)-C-C-1)=N-O
## Total: 100/138.3s (0.7/s) Complete: 98/78.3s (1.3/s) Incomplete: 0/0.0s Fail: 2 Kill: 0
#   query=CHEMBL1391359 num hits=26 minimum score=0.80 
#  Using CHEMBL1391359 CHEMBL1429455 CHEMBL1503032 CHEMBL483788 CHEMBL1452178 CHEMBL1530513 CHEMBL1326811 CHEMBL1535468 CHEMBL1440688 CHEMBL1562551 CHEMBL1528622 CHEMBL1481968 CHEMBL1457248 CHEMBL1892567 CHEMBL1538700 CHEMBL1728877 CHEMBL1561287 CHEMBL1897177 CHEMBL1906566 CHEMBL1891990 CHEMBL1415226 CHEMBL1480724 CHEMBL1717973 CHEMBL1388190 CHEMBL1414231 CHEMBL1607184
101 . 1 13 14 0.11 O=C-C-S-c1:n:c:n:c2:s:c:c:c:2:1
#   query=CHEMBL348321 num hits=35 minimum score=0.80 
#  Using CHEMBL348321 CHEMBL157311 CHEMBL157860 CHEMBL171968 CHEMBL157602 CHEMBL156001 CHEMBL173588 CHEMBL367568 CHEMBL119136 CHEMBL315765 CHEMBL8284 CHEMBL176527 CHEMBL176339 CHEMBL157749 CHEMBL174863 CHEMBL157134 CHEMBL174384 CHEMBL347231 CHEMBL172386 CHEMBL263010 CHEMBL157608 CHEMBL175863 CHEMBL83149 CHEMBL239402 CHEMBL157848 CHEMBL351799 CHEMBL118960 CHEMBL345161 CHEMBL122368 CHEMBL157231 CHEMBL428184 CHEMBL96856 CHEMBL368580 CHEMBL87203 CHEMBL574792
102 . 1 16 16 0.12 N(-C(-C-C)=O)-C(-C-c1:c:c:c:c:c:1)-C(-N)=O
#   query=CHEMBL1578524 num hits=11 minimum score=0.81 
#  Using CHEMBL1578524 CHEMBL1416774 CHEMBL1371441 CHEMBL1519317 CHEMBL1869740 CHEMBL1388483 CHEMBL524888 CHEMBL1876575 CHEMBL1356526 CHEMBL1598669 CHEMBL1612904
103 . 1 16 17 0.17 O=C(-N-C-C)-C-n1:c2:c:c:c:c:c:2:n:c:1-C
#   query=CHEMBL39432 num hits=100 minimum score=0.81 
#  Using CHEMBL39432 CHEMBL288239 CHEMBL39749 CHEMBL36939 CHEMBL37639 CHEMBL286794 CHEMBL298253 CHEMBL289762 CHEMBL49823 CHEMBL289715 CHEMBL38339 CHEMBL38281 CHEMBL36862 CHEMBL286159 CHEMBL286693 CHEMBL284340 CHEMBL285282 CHEMBL287546 CHEMBL37083 CHEMBL296549 CHEMBL39592 CHEMBL287818 CHEMBL286390 CHEMBL289393 CHEMBL297493 CHEMBL284941 CHEMBL284942 CHEMBL286304 CHEMBL287520 CHEMBL289934 CHEMBL288513 CHEMBL420503 CHEMBL37472 CHEMBL290331 CHEMBL37947 CHEMBL37701 CHEMBL116517 CHEMBL288254 CHEMBL416964 CHEMBL290809 CHEMBL288261 CHEMBL416783 CHEMBL287923 CHEMBL289907 CHEMBL21291 CHEMBL289350 CHEMBL264852 CHEMBL416612 CHEMBL36900 CHEMBL38093 CHEMBL37118 CHEMBL37313 CHEMBL366576 CHEMBL39747 CHEMBL37593 CHEMBL290362 CHEMBL40052 CHEMBL277389 CHEMBL37618 CHEMBL36437 CHEMBL39526 CHEMBL286671 CHEMBL406250 CHEMBL290254 CHEMBL36581 CHEMBL291004 CHEMBL431321 CHEMBL39979 CHEMBL37033 CHEMBL286672 CHEMBL324293 CHEMBL288045 CHEMBL286596 CHEMBL36380 CHEMBL120610 CHEMBL35860 CHEMBL290074 CHEMBL446395 CHEMBL305228 CHEMBL422772 CHEMBL73225 CHEMBL89794 CHEMBL432093 CHEMBL84734 CHEMBL87991 CHEMBL68317 CHEMBL443792 CHEMBL85771 CHEMBL284136 CHEMBL35980 CHEMBL87919 CHEMBL312930 CHEMBL308649 CHEMBL166604 CHEMBL85294 CHEMBL287220 CHEMBL286531 CHEMBL285417 CHEMBL305125 CHEMBL21145
104 . 1 16 16 0.31 O-C-C(-N-C(-N-C-C)=O)-C-c1:c:c:c:c:c:1
#   query=CHEMBL1408591 num hits=7 minimum score=0.80 
#  Using CHEMBL1408591 CHEMBL1902218 CHEMBL1875623 CHEMBL1882574 CHEMBL1381301 CHEMBL1715377 CHEMBL1312635
105 . 1 22 23 0.06 N(-c1:c:n:n(-C-C-C-C(-O)=O):c:1)-C(-C-O-c1:c:c:c:c:c:1)=O
#   query=CHEMBL518634 num hits=53 minimum score=0.80 
#  Using CHEMBL518634 CHEMBL1704815 CHEMBL1418700 CHEMBL1863627 CHEMBL1512923 CHEMBL1450804 CHEMBL1354429 CHEMBL1289297 CHEMBL1601491 CHEMBL1357844 CHEMBL1414606 CHEMBL1881312 CHEMBL1900006 CHEMBL1370187 CHEMBL1479444 CHEMBL1481311 CHEMBL1555193 CHEMBL1727704 CHEMBL1289296 CHEMBL1511961 CHEMBL1332947 CHEMBL1342771 CHEMBL1351937 CHEMBL1289184 CHEMBL1608094 CHEMBL1723564 CHEMBL1563817 CHEMBL1426733 CHEMBL1891265 CHEMBL1721231 CHEMBL1573236 CHEMBL1871908 CHEMBL1289185 CHEMBL1382308 CHEMBL1452360 CHEMBL1556846 CHEMBL1356447 CHEMBL1597220 CHEMBL579962 CHEMBL286765 CHEMBL1718066 CHEMBL1902037 CHEMBL1373306 CHEMBL1733744 CHEMBL1370621 CHEMBL1442605 CHEMBL1340038 CHEMBL1716087 CHEMBL1729770 CHEMBL1530841 CHEMBL1592166 CHEMBL1889334 CHEMBL1513879
106 . 1 13 14 0.10 S1(-N=C(-N-C)-c2:c:c:c:c:c-1:2)(=O)=O
#   query=CHEMBL132029 num hits=100 minimum score=0.88 
#  Using CHEMBL132029 CHEMBL424455 CHEMBL334504 CHEMBL134518 CHEMBL319468 CHEMBL336998 CHEMBL133985 CHEMBL102213 CHEMBL132716 CHEMBL16727 CHEMBL317640 CHEMBL131907 CHEMBL105611 CHEMBL133948 CHEMBL105127 CHEMBL278417 CHEMBL275425 CHEMBL319240 CHEMBL105145 CHEMBL106221 CHEMBL105186 CHEMBL104979 CHEMBL104920 CHEMBL58039 CHEMBL336843 CHEMBL16739 CHEMBL279145 CHEMBL16998 CHEMBL418175 CHEMBL135090 CHEMBL1256651 CHEMBL59568 CHEMBL107237 CHEMBL104819 CHEMBL61546 CHEMBL132145 CHEMBL132015 CHEMBL321371 CHEMBL317454 CHEMBL135683 CHEMBL131873 CHEMBL339837 CHEMBL293380 CHEMBL105210 CHEMBL105366 CHEMBL337621 CHEMBL132601 CHEMBL104810 CHEMBL424642 CHEMBL105030 CHEMBL335162 CHEMBL133480 CHEMBL277562 CHEMBL58941 CHEMBL417628 CHEMBL444598 CHEMBL135013 CHEMBL318758 CHEMBL107109 CHEMBL59027 CHEMBL319440 CHEMBL133506 CHEMBL418295 CHEMBL293779 CHEMBL133484 CHEMBL102357 CHEMBL134575 CHEMBL318536 CHEMBL60539 CHEMBL134205 CHEMBL104327 CHEMBL104764 CHEMBL102968 CHEMBL431420 CHEMBL275189 CHEMBL134335 CHEMBL334659 CHEMBL335674 CHEMBL104268 CHEMBL16556 CHEMBL322445 CHEMBL104091 CHEMBL105120 CHEMBL1275685 CHEMBL558934 CHEMBL540945 CHEMBL1868687 CHEMBL1496822 CHEMBL56873 CHEMBL505579 CHEMBL555254 CHEMBL592603 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449
107 . 1 5 4 0.07 c(-C)(:c):c:c
#   query=CHEMBL1087235 num hits=6 minimum score=0.92 
#  Using CHEMBL1087235 CHEMBL1088424 CHEMBL1080322 CHEMBL1087236 CHEMBL1080323 CHEMBL1088423
108 . 1 25 29 2.54 O1-C-C-C(-n2:c(:n:c3:c:n:c(-n4:c5:c:c:c:c:c:5:n:c:4):n:c:2:3)=O)-C-C-1
#   query=CHEMBL1631985 num hits=100 minimum score=0.84 
#  Using CHEMBL1631985 CHEMBL1631992 CHEMBL1631988 CHEMBL1631982 CHEMBL1631991 CHEMBL1631986 CHEMBL1631987 CHEMBL289977 CHEMBL1631989 CHEMBL44902 CHEMBL46507 CHEMBL45306 CHEMBL45397 CHEMBL47385 CHEMBL47056 CHEMBL1631983 CHEMBL1631984 CHEMBL297552 CHEMBL296517 CHEMBL297234 CHEMBL345400 CHEMBL362818 CHEMBL184509 CHEMBL184617 CHEMBL186031 CHEMBL187962 CHEMBL365478 CHEMBL1631993 CHEMBL184211 CHEMBL45044 CHEMBL1651276 CHEMBL594962 CHEMBL1086401 CHEMBL297529 CHEMBL298249 CHEMBL319287 CHEMBL595208 CHEMBL183943 CHEMBL185759 CHEMBL187229 CHEMBL361363 CHEMBL361488 CHEMBL182932 CHEMBL183944 CHEMBL94510 CHEMBL92193 CHEMBL94460 CHEMBL317730 CHEMBL419512 CHEMBL1631990 CHEMBL327396 CHEMBL595898 CHEMBL1631994 CHEMBL593783 CHEMBL593800 CHEMBL595673 CHEMBL595899 CHEMBL304722 CHEMBL1336025 CHEMBL1088341 CHEMBL595907 CHEMBL233061 CHEMBL36327 CHEMBL126079 CHEMBL478577 CHEMBL47496 CHEMBL1631995 CHEMBL159433 CHEMBL559294 CHEMBL1093050 CHEMBL1651275 CHEMBL297348 CHEMBL188006 CHEMBL1091803 CHEMBL551312 CHEMBL556277 CHEMBL238174 CHEMBL187025 CHEMBL186867 CHEMBL185319 CHEMBL47386 CHEMBL596326 CHEMBL159706 CHEMBL594033 CHEMBL604377 CHEMBL1631996 CHEMBL159691 CHEMBL465620 CHEMBL365877 CHEMBL491542 CHEMBL80941 CHEMBL314509 CHEMBL96336 CHEMBL352134 CHEMBL349338 CHEMBL183463 CHEMBL1631997 CHEMBL184443 CHEMBL595906 CHEMBL1631998
109 . 1 18 20 0.79 O1-c2:c:c:c:c:c:2-C-C(-O)-C-1-c1:c:c:c(-O):c:c:1
#   query=CHEMBL1360358 num hits=45 minimum score=0.80 
#  Using CHEMBL1360358 CHEMBL1882457 CHEMBL1475545 CHEMBL1406085 CHEMBL1492407 CHEMBL227491 CHEMBL571380 CHEMBL576687 CHEMBL1434292 CHEMBL209737 CHEMBL1488802 CHEMBL1338100 CHEMBL1558183 CHEMBL1531792 CHEMBL378695 CHEMBL1311675 CHEMBL1542822 CHEMBL197229 CHEMBL1577467 CHEMBL1347921 CHEMBL570847 CHEMBL576111 CHEMBL570013 CHEMBL571597 CHEMBL1707734 CHEMBL209480 CHEMBL1469448 CHEMBL1460332 CHEMBL1505508 CHEMBL571589 CHEMBL1320222 CHEMBL571374 CHEMBL1599499 CHEMBL1394448 CHEMBL570930 CHEMBL571813 CHEMBL572224 CHEMBL1369708 CHEMBL577756 CHEMBL1736540 CHEMBL378877 CHEMBL1704484 CHEMBL572223 CHEMBL576310 CHEMBL1540185
110 . 1 17 19 0.35 O=C1-N-c2:c:c:c:c:c:2-C-1=N-c1:c:c:c:c:c:1
#   query=CHEMBL1650166 num hits=14 minimum score=0.81 
#  Using CHEMBL1650166 CHEMBL1650167 CHEMBL1650168 CHEMBL1650169 CHEMBL1650170 CHEMBL1650171 CHEMBL197750 CHEMBL200436 CHEMBL229059 CHEMBL198017 CHEMBL200652 CHEMBL197730 CHEMBL198221 CHEMBL202341
111 . 1 21 23 0.32 N-c1:n:c(-c2:c:c:c:c:c:2):c:c(-c2:c:c:c:c:c:2-O-C):n:1
#   query=CHEMBL446402 num hits=100 minimum score=0.87 
#  Using CHEMBL446402 CHEMBL55548 CHEMBL56850 CHEMBL56245 CHEMBL57416 CHEMBL416672 CHEMBL53734 CHEMBL56930 CHEMBL59202 CHEMBL293289 CHEMBL58831 CHEMBL56212 CHEMBL294400 CHEMBL56765 CHEMBL55700 CHEMBL300113 CHEMBL57289 CHEMBL54359 CHEMBL54431 CHEMBL300761 CHEMBL56215 CHEMBL55717 CHEMBL291465 CHEMBL449039 CHEMBL55896 CHEMBL417773 CHEMBL55066 CHEMBL300758 CHEMBL55995 CHEMBL275102 CHEMBL300591 CHEMBL56071 CHEMBL58939 CHEMBL56220 CHEMBL441979 CHEMBL57025 CHEMBL301021 CHEMBL294489 CHEMBL417928 CHEMBL56796 CHEMBL443263 CHEMBL55381 CHEMBL55713 CHEMBL301837 CHEMBL54816 CHEMBL417942 CHEMBL57447 CHEMBL301194 CHEMBL59307 CHEMBL57809 CHEMBL58771 CHEMBL57834 CHEMBL299466 CHEMBL430769 CHEMBL56648 CHEMBL294424 CHEMBL52023 CHEMBL55124 CHEMBL430751 CHEMBL300501 CHEMBL51920 CHEMBL53395 CHEMBL53820 CHEMBL299891 CHEMBL291703 CHEMBL299510 CHEMBL55850 CHEMBL417589 CHEMBL344460 CHEMBL1163210 CHEMBL266880 CHEMBL415777 CHEMBL414522 CHEMBL436898 CHEMBL437607 CHEMBL468719 CHEMBL1207498 CHEMBL1165669 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL414770 CHEMBL412044 CHEMBL386908 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL415378 CHEMBL413822 CHEMBL407705 CHEMBL386208 CHEMBL406224 CHEMBL406174 CHEMBL411198 CHEMBL413217 CHEMBL1681929 CHEMBL1697757 CHEMBL384837 CHEMBL479913
112 . 1 6 5 0.12 c(-C)(:c:c):c:c
#   query=CHEMBL1301589 num hits=8 minimum score=0.81 
#  Using CHEMBL1301589 CHEMBL1471462 CHEMBL1570077 CHEMBL1388415 CHEMBL1565906 CHEMBL1588100 CHEMBL1534141 CHEMBL1385552
113 . 1 14 14 0.06 N(-C-C)-C(-c1:n:o:c(-c:c:c:c):c:1)=O
#   query=CHEMBL1179879 num hits=42 minimum score=0.80 
#  Using CHEMBL1179879 CHEMBL103361 CHEMBL1184042 CHEMBL329756 CHEMBL1179882 CHEMBL103398 CHEMBL1179876 CHEMBL103325 CHEMBL1183812 CHEMBL319090 CHEMBL1179905 CHEMBL103945 CHEMBL1179804 CHEMBL1185530 CHEMBL1183864 CHEMBL1179781 CHEMBL100760 CHEMBL419536 CHEMBL321586 CHEMBL99697 CHEMBL1179780 CHEMBL99694 CHEMBL1179857 CHEMBL1179826 CHEMBL1183793 CHEMBL102793 CHEMBL1179859 CHEMBL102068 CHEMBL318014 CHEMBL102870 CHEMBL1183841 CHEMBL320591 CHEMBL1179761 CHEMBL98673 CHEMBL1179871 CHEMBL1179875 CHEMBL103182 CHEMBL103302 CHEMBL1179807 CHEMBL100873 CHEMBL1183847 CHEMBL320840
114 . 1 18 19 0.11 n1(-C-C(-N)=O):c(-C):c:c(-c2:c:c:c:c:c:2):c:c:1-C
#   query=CHEMBL1364465 num hits=100 minimum score=0.92 
#  Using CHEMBL1364465 CHEMBL1512149 CHEMBL1700824 CHEMBL1591769 CHEMBL1598006 CHEMBL1472793 CHEMBL1476393 CHEMBL1324206 CHEMBL1518796 CHEMBL1448833 CHEMBL1395668 CHEMBL1513362 CHEMBL1396317 CHEMBL1473350 CHEMBL263314 CHEMBL263589 CHEMBL374959 CHEMBL405058 CHEMBL414466 CHEMBL525264 CHEMBL413404 CHEMBL384588 CHEMBL268154 CHEMBL407604 CHEMBL415829 CHEMBL1207517 CHEMBL1697757 CHEMBL268413 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL499925 CHEMBL440258 CHEMBL1187863 CHEMBL1187512 CHEMBL1207820 CHEMBL413403 CHEMBL218775 CHEMBL263464 CHEMBL266042 CHEMBL268828 CHEMBL292396 CHEMBL386533 CHEMBL386790 CHEMBL404974 CHEMBL412043 CHEMBL409616 CHEMBL409245 CHEMBL406741 CHEMBL437228 CHEMBL437993 CHEMBL440071 CHEMBL442520 CHEMBL441012 CHEMBL441178 CHEMBL438458 CHEMBL438056 CHEMBL452819 CHEMBL454725 CHEMBL459041 CHEMBL505509 CHEMBL498890 CHEMBL505204 CHEMBL499474 CHEMBL1187552 CHEMBL1207775
115 . 1 6 5 0.09 C(-C-C)-C-C-C
#   query=CHEMBL1543239 num hits=47 minimum score=0.80 
#  Using CHEMBL1543239 CHEMBL1564604 CHEMBL1333113 CHEMBL1350875 CHEMBL1733981 CHEMBL1418291 CHEMBL1306995 CHEMBL1726004 CHEMBL1442753 CHEMBL1581876 CHEMBL1542440 CHEMBL1429309 CHEMBL1352028 CHEMBL1585356 CHEMBL1574728 CHEMBL1386162 CHEMBL1570592 CHEMBL1708106 CHEMBL1312460 CHEMBL1388717 CHEMBL1305097 CHEMBL1346443 CHEMBL1487888 CHEMBL1463785 CHEMBL1452123 CHEMBL1601749 CHEMBL1415303 CHEMBL1581054 CHEMBL1597376 CHEMBL1722670 CHEMBL1431035 CHEMBL1869310 CHEMBL1335746 CHEMBL1521235 CHEMBL1404247 CHEMBL1558895 CHEMBL1542785 CHEMBL1540906 CHEMBL1440077 CHEMBL1483859 CHEMBL552151 CHEMBL1716552 CHEMBL1593487 CHEMBL1580108 CHEMBL1733778 CHEMBL1440363 CHEMBL1321273
116 . 1 15 16 0.19 n1(-C):c(:c:c(-O-C-C):c2:c:c:c:c:c:1:2)=O
#   query=CHEMBL14150 num hits=100 minimum score=0.83 
#  Using CHEMBL14150 CHEMBL14263 CHEMBL237057 CHEMBL394389 CHEMBL261622 CHEMBL335490 CHEMBL412235 CHEMBL384301 CHEMBL268363 CHEMBL384237 CHEMBL421247 CHEMBL502738 CHEMBL66706 CHEMBL429876 CHEMBL237056 CHEMBL417440 CHEMBL510763 CHEMBL103214 CHEMBL431829 CHEMBL236213 CHEMBL391340 CHEMBL103089 CHEMBL383747 CHEMBL1164157 CHEMBL87296 CHEMBL237272 CHEMBL1288848 CHEMBL1886354 CHEMBL1415934 CHEMBL436397 CHEMBL274040 CHEMBL237901 CHEMBL452348 CHEMBL105553 CHEMBL1790357 CHEMBL1790335 CHEMBL336087 CHEMBL59076 CHEMBL321332 CHEMBL607041 CHEMBL607040 CHEMBL607039 CHEMBL446668 CHEMBL499996 CHEMBL500805 CHEMBL122159 CHEMBL420792 CHEMBL315506 CHEMBL410083 CHEMBL1795028 CHEMBL106124 CHEMBL435482 CHEMBL384485 CHEMBL77260 CHEMBL408282 CHEMBL263369 CHEMBL584203 CHEMBL431987 CHEMBL329638 CHEMBL55073 CHEMBL1363082 CHEMBL265574 CHEMBL126161 CHEMBL610192 CHEMBL449233 CHEMBL273225 CHEMBL260724 CHEMBL277132 CHEMBL437820 CHEMBL1171596 CHEMBL443312 CHEMBL495997 CHEMBL411486 CHEMBL217049 CHEMBL324699 CHEMBL410152 CHEMBL99392 CHEMBL372401 CHEMBL436918 CHEMBL76972 CHEMBL452372 CHEMBL315635 CHEMBL432575 CHEMBL414477 CHEMBL315927 CHEMBL1161991 CHEMBL1241221 CHEMBL228599 CHEMBL389498 CHEMBL282972 CHEMBL80694 CHEMBL376719 CHEMBL217722 CHEMBL131558 CHEMBL243200 CHEMBL1161419 CHEMBL264249 CHEMBL266015 CHEMBL260414 CHEMBL1161990
117 . 1 18 17 0.67 N(-C(-C-N-C(-C)=O)=O)-C(-C-C)-C(-N-C(-C)-C=O)=O
#   query=CHEMBL461747 num hits=100 minimum score=0.80 
#  Using CHEMBL461747 CHEMBL459873 CHEMBL461558 CHEMBL462196 CHEMBL518819 CHEMBL451793 CHEMBL451798 CHEMBL451794 CHEMBL507711 CHEMBL461934 CHEMBL508869 CHEMBL461933 CHEMBL461560 CHEMBL461385 CHEMBL459682 CHEMBL461384 CHEMBL500750 CHEMBL462197 CHEMBL451797 CHEMBL1187863 CHEMBL1187512 CHEMBL498890 CHEMBL499474 CHEMBL1187552 CHEMBL1187355 CHEMBL1360944 CHEMBL1610129 CHEMBL439257 CHEMBL509289 CHEMBL1077164 CHEMBL266880 CHEMBL415777 CHEMBL414522 CHEMBL436898 CHEMBL437607 CHEMBL1207498 CHEMBL524689 CHEMBL525264 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL414770 CHEMBL412044 CHEMBL508136 CHEMBL386908 CHEMBL268154 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL415378 CHEMBL500136 CHEMBL413822 CHEMBL407705 CHEMBL386208 CHEMBL406224 CHEMBL406174 CHEMBL411198 CHEMBL413217 CHEMBL1288711 CHEMBL502056 CHEMBL1185421 CHEMBL34536 CHEMBL34316 CHEMBL265312 CHEMBL284830 CHEMBL302129 CHEMBL347064 CHEMBL384108 CHEMBL407287 CHEMBL449226 CHEMBL508944 CHEMBL510609 CHEMBL510266 CHEMBL525573 CHEMBL538943 CHEMBL538135 CHEMBL553869 CHEMBL1187864 CHEMBL1187447 CHEMBL449190 CHEMBL1207455 CHEMBL454043 CHEMBL413675 CHEMBL1185881 CHEMBL502900 CHEMBL299922 CHEMBL455251 CHEMBL505964 CHEMBL502757 CHEMBL1685072 CHEMBL1077163 CHEMBL603051 CHEMBL1609155 CHEMBL1711887 CHEMBL1889313 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510
118 . 1 5 4 0.09 C(-C)(-C)-C-C
#   query=CHEMBL1336167 num hits=100 minimum score=0.83 
#  Using CHEMBL1336167 CHEMBL1557360 CHEMBL1517671 CHEMBL1471594 CHEMBL1305046 CHEMBL1549414 CHEMBL1487133 CHEMBL1447549 CHEMBL1539062 CHEMBL1272150 CHEMBL1322017 CHEMBL1794183 CHEMBL1479864 CHEMBL1403286 CHEMBL1272096 CHEMBL1526078 CHEMBL1874811 CHEMBL1367637 CHEMBL1505545 CHEMBL1364830 CHEMBL1438844 CHEMBL1389998 CHEMBL1869540 CHEMBL1329645 CHEMBL1548013 CHEMBL1478862 CHEMBL1882031 CHEMBL1420158 CHEMBL1324366 CHEMBL1570445 CHEMBL1732762 CHEMBL1891490 CHEMBL1420756 CHEMBL1898682 CHEMBL1386294 CHEMBL1343018 CHEMBL1903957 CHEMBL1894277 CHEMBL1325214 CHEMBL1487085 CHEMBL1578777 CHEMBL1501986 CHEMBL1440079 CHEMBL1534080 CHEMBL1878089 CHEMBL1720765 CHEMBL1872097 CHEMBL1307561 CHEMBL1398869 CHEMBL1506196 CHEMBL1507866 CHEMBL1390506 CHEMBL1506546 CHEMBL1453097 CHEMBL1493649 CHEMBL1496956 CHEMBL1905709 CHEMBL1729508 CHEMBL1361289 CHEMBL1608692 CHEMBL1560747 CHEMBL1371512 CHEMBL1392655 CHEMBL1404800 CHEMBL1524007 CHEMBL1491756 CHEMBL1472395 CHEMBL1457154 CHEMBL1405072 CHEMBL1544488 CHEMBL1343944 CHEMBL1511765 CHEMBL1547558 CHEMBL1477191 CHEMBL1303002 CHEMBL1413229 CHEMBL1299336 CHEMBL1462429 CHEMBL1722297 CHEMBL1272151 CHEMBL1272308 CHEMBL1310609 CHEMBL1424385 CHEMBL1415956 CHEMBL1489397 CHEMBL1446240 CHEMBL1413954 CHEMBL1272044 CHEMBL1272309 CHEMBL1271649 CHEMBL1488271 CHEMBL1272043 CHEMBL1902477 CHEMBL1271489 CHEMBL1872526 CHEMBL1400517 CHEMBL1271760 CHEMBL1352501 CHEMBL1271702 CHEMBL1272205
119 . 1 15 15 0.17 S(-c1:n:n:c(-c(:c:c):c-C):n:1-C)-C-C=O
#   query=CHEMBL1835542 num hits=9 minimum score=0.80 
#  Using CHEMBL1835542 CHEMBL1627573 CHEMBL1835541 CHEMBL1835631 CHEMBL1835543 CHEMBL43326 CHEMBL1080760 CHEMBL1627935 CHEMBL595896
120 . 1 19 20 0.66 N-c1:c:c(-C-C-C-C2-C-C-C-C-2-C-C-C):c:c:c:1-O
#   query=CHEMBL1346488 num hits=22 minimum score=0.80 
#  Using CHEMBL1346488 CHEMBL1507603 CHEMBL1895340 CHEMBL1328949 CHEMBL1464506 CHEMBL1589685 CHEMBL1457655 CHEMBL1430223 CHEMBL1418609 CHEMBL1428360 CHEMBL1866484 CHEMBL1571773 CHEMBL1390946 CHEMBL1481370 CHEMBL1300375 CHEMBL1432971 CHEMBL1715293 CHEMBL1719538 CHEMBL1903311 CHEMBL1729666 CHEMBL1701126 CHEMBL1705285
121 . 1 15 16 0.13 N1(-C-C)-C-C-C(-O-c2:c:c:c:c:c:2)-C-C-1
#   query=CHEMBL497810 num hits=17 minimum score=0.80 
#  Using CHEMBL497810 CHEMBL410462 CHEMBL495538 CHEMBL495747 CHEMBL523892 CHEMBL496357 CHEMBL495537 CHEMBL523930 CHEMBL495555 CHEMBL496367 CHEMBL269834 CHEMBL496983 CHEMBL412279 CHEMBL409891 CHEMBL496368 CHEMBL409733 CHEMBL259245
122 . 1 15 16 0.13 n1:c:c:c(-C-O-c2:c:c:c:c:c:2):c:c:1-C
#   query=CHEMBL240571 num hits=79 minimum score=0.80 
#  Using CHEMBL240571 CHEMBL240568 CHEMBL391056 CHEMBL240364 CHEMBL240780 CHEMBL427860 CHEMBL400412 CHEMBL240572 CHEMBL235556 CHEMBL467771 CHEMBL525177 CHEMBL386771 CHEMBL496710 CHEMBL270015 CHEMBL402058 CHEMBL524443 CHEMBL212192 CHEMBL497746 CHEMBL215905 CHEMBL251587 CHEMBL257447 CHEMBL402017 CHEMBL467588 CHEMBL212303 CHEMBL404069 CHEMBL215659 CHEMBL468579 CHEMBL498150 CHEMBL406309 CHEMBL402787 CHEMBL401250 CHEMBL211564 CHEMBL256686 CHEMBL272538 CHEMBL272956 CHEMBL467586 CHEMBL467772 CHEMBL212897 CHEMBL252180 CHEMBL215601 CHEMBL215906 CHEMBL252622 CHEMBL400934 CHEMBL209954 CHEMBL251594 CHEMBL266647 CHEMBL214000 CHEMBL404854 CHEMBL213389 CHEMBL384636 CHEMBL467587 CHEMBL400933 CHEMBL251983 CHEMBL240357 CHEMBL213264 CHEMBL401465 CHEMBL213122 CHEMBL249571 CHEMBL412023 CHEMBL251966 CHEMBL400738 CHEMBL248435 CHEMBL402043 CHEMBL214756 CHEMBL253028 CHEMBL213935 CHEMBL125492 CHEMBL402060 CHEMBL262321 CHEMBL385437 CHEMBL521715 CHEMBL377480 CHEMBL429314 CHEMBL468636 CHEMBL236063 CHEMBL401466 CHEMBL400786 CHEMBL249370 CHEMBL403967
123 . 1 26 28 2.05 Cl-c1:c:c:c(-C-C-C(-N2-C-C-N(-c3:c:c:c:c:c:3-C(-N)-C)-C-C-2)=O):c:c:1
#   query=CHEMBL1493110 num hits=50 minimum score=0.80 
#  Using CHEMBL1493110 CHEMBL1307679 CHEMBL1417009 CHEMBL1313102 CHEMBL1522624 CHEMBL1502812 CHEMBL1535548 CHEMBL1403821 CHEMBL1599264 CHEMBL1468115 CHEMBL1304863 CHEMBL1449900 CHEMBL1459459 CHEMBL1383600 CHEMBL1508828 CHEMBL1605645 CHEMBL1883826 CHEMBL1348450 CHEMBL1595697 CHEMBL1414173 CHEMBL1544600 CHEMBL1518453 CHEMBL1579569 CHEMBL1335759 CHEMBL1505310 CHEMBL1361679 CHEMBL1501156 CHEMBL1421283 CHEMBL1541641 CHEMBL1586787 CHEMBL1422074 CHEMBL1726342 CHEMBL1437852 CHEMBL1575348 CHEMBL1321165 CHEMBL1423025 CHEMBL1421585 CHEMBL1584520 CHEMBL1432719 CHEMBL1406080 CHEMBL1531408 CHEMBL1521884 CHEMBL1721984 CHEMBL1387489 CHEMBL1491179 CHEMBL1423680 CHEMBL1339779 CHEMBL1516400 CHEMBL1376233 CHEMBL1563148
124 . 1 15 15 0.18 O=C(-N-C-C)-C-n1:n:c(-C-C):c(-C-C):c:1
#   query=CHEMBL1396278 num hits=100 minimum score=0.85 
#  Using CHEMBL1396278 CHEMBL1513574 CHEMBL1398337 CHEMBL1864430 CHEMBL1903694 CHEMBL1302499 CHEMBL1385757 CHEMBL1881742 CHEMBL1885594 CHEMBL1357373 CHEMBL1879943 CHEMBL1348150 CHEMBL1445704 CHEMBL1882352 CHEMBL1317299 CHEMBL1699278 CHEMBL1880056 CHEMBL1353648 CHEMBL49879 CHEMBL372745 CHEMBL1471793 CHEMBL1878679 CHEMBL1890944 CHEMBL1523252 CHEMBL1438557 CHEMBL1717345 CHEMBL1433579 CHEMBL1882344 CHEMBL1304725 CHEMBL1395768 CHEMBL1897687 CHEMBL49724 CHEMBL1897415 CHEMBL1538012 CHEMBL1406407 CHEMBL1390173 CHEMBL1502130 CHEMBL1417678 CHEMBL1540144 CHEMBL1597102 CHEMBL1890929 CHEMBL1879753 CHEMBL1546829 CHEMBL1500990 CHEMBL1587622 CHEMBL1390499 CHEMBL1469132 CHEMBL1726733 CHEMBL1444541 CHEMBL1597404 CHEMBL1726260 CHEMBL1864868 CHEMBL1339405 CHEMBL1715404 CHEMBL1903496 CHEMBL1723712 CHEMBL1305820 CHEMBL1885599 CHEMBL1707586 CHEMBL1717230 CHEMBL1724352 CHEMBL1702044 CHEMBL1881297 CHEMBL1453875 CHEMBL1385283 CHEMBL1302843 CHEMBL1491200 CHEMBL1438883 CHEMBL1585930 CHEMBL1301905 CHEMBL1865598 CHEMBL300517 CHEMBL1736453 CHEMBL1870008 CHEMBL1582139 CHEMBL1869966 CHEMBL1883661 CHEMBL223029 CHEMBL1523524 CHEMBL1516279 CHEMBL1367326 CHEMBL1317254 CHEMBL295546 CHEMBL1475700 CHEMBL50165 CHEMBL1886435 CHEMBL45797 CHEMBL199864 CHEMBL199863 CHEMBL198339 CHEMBL308433 CHEMBL1444055 CHEMBL1897967 CHEMBL1496492 CHEMBL299218 CHEMBL333434 CHEMBL516159 CHEMBL225189 CHEMBL1592736 CHEMBL1504606
125 . 1 21 23 1.81 N1(-C-C)-C(-C(-N-C-1=O)(-c1:c:c:c:c:c:1)-c1:c:c:c:c:c:1)=O
## Total: 125/149.7s (0.8/s) Complete: 123/89.7s (1.4/s) Incomplete: 0/0.0s Fail: 2 Kill: 0
#   query=CHEMBL1323993 num hits=100 minimum score=0.82 
#  Using CHEMBL1323993 CHEMBL1893615 CHEMBL1506293 CHEMBL1371668 CHEMBL1506372 CHEMBL1418878 CHEMBL1501493 CHEMBL1370248 CHEMBL1326465 CHEMBL1439801 CHEMBL1545851 CHEMBL1547405 CHEMBL1399160 CHEMBL1330609 CHEMBL1430696 CHEMBL1323302 CHEMBL1327557 CHEMBL1369204 CHEMBL1385434 CHEMBL1552377 CHEMBL261687 CHEMBL1501852 CHEMBL1608487 CHEMBL1566902 CHEMBL1453072 CHEMBL1433149 CHEMBL1468617 CHEMBL1482721 CHEMBL1339072 CHEMBL1494988 CHEMBL1867135 CHEMBL1731343 CHEMBL1729933 CHEMBL1471024 CHEMBL1489515 CHEMBL1598798 CHEMBL1330081 CHEMBL1609188 CHEMBL1517209 CHEMBL1720600 CHEMBL1704950 CHEMBL1383179 CHEMBL1328525 CHEMBL1353275 CHEMBL1351812 CHEMBL1333121 CHEMBL1416399 CHEMBL1338019 CHEMBL1315393 CHEMBL1497652 CHEMBL1504682 CHEMBL1733219 CHEMBL1380553 CHEMBL1471826 CHEMBL1341949 CHEMBL1605982 CHEMBL1705129 CHEMBL1520000 CHEMBL1397578 CHEMBL1350293 CHEMBL1589917 CHEMBL1411235 CHEMBL1449462 CHEMBL1500246 CHEMBL1588138 CHEMBL1562630 CHEMBL1334688 CHEMBL1326176 CHEMBL1336522 CHEMBL1873529 CHEMBL1470170 CHEMBL1899523 CHEMBL1886073 CHEMBL1452916 CHEMBL1500461 CHEMBL1611195 CHEMBL1572344 CHEMBL1375401 CHEMBL1705952 CHEMBL1405632 CHEMBL1328452 CHEMBL1899904 CHEMBL1606786 CHEMBL1437150 CHEMBL1485075 CHEMBL1534953 CHEMBL1493167 CHEMBL1601881 CHEMBL1534471 CHEMBL1600122 CHEMBL1717019 CHEMBL1430437 CHEMBL1446091 CHEMBL1580432 CHEMBL1588939 CHEMBL1557318 CHEMBL1540361 CHEMBL1330483 CHEMBL1348133 CHEMBL1521555
126 . 1 17 17 0.36 S(-N(-C-C)-C-C-C)(-c1:c:c:c:c(:n):c:1:n)(=O)=O
#   query=CHEMBL463629 num hits=100 minimum score=0.94 
#  Using CHEMBL463629 CHEMBL459694 CHEMBL463630 CHEMBL459693 CHEMBL463685 CHEMBL517616 CHEMBL463434 CHEMBL463886 CHEMBL462844 CHEMBL462845 CHEMBL516514 CHEMBL518679 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL449636 CHEMBL459042 CHEMBL507338 CHEMBL527429 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL268814 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL409046 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL413230 CHEMBL436898 CHEMBL437607 CHEMBL454044 CHEMBL468719 CHEMBL467872 CHEMBL1207498 CHEMBL524689 CHEMBL525264 CHEMBL1165669 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL438542 CHEMBL413404 CHEMBL414770 CHEMBL412044 CHEMBL508136 CHEMBL384588 CHEMBL386908 CHEMBL385985 CHEMBL268154 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL407604 CHEMBL415378 CHEMBL500136 CHEMBL413822 CHEMBL407705 CHEMBL386208 CHEMBL406224 CHEMBL406174 CHEMBL411198
127 . 1 5 4 0.08 c(-C)(:c):c:c
#   query=CHEMBL592286 num hits=100 minimum score=0.84 
#  Using CHEMBL592286 CHEMBL602948 CHEMBL591577 CHEMBL600482 CHEMBL591580 CHEMBL592285 CHEMBL592529 CHEMBL592528 CHEMBL591107 CHEMBL591581 CHEMBL591345 CHEMBL594131 CHEMBL590870 CHEMBL591344 CHEMBL591108 CHEMBL592046 CHEMBL591343 CHEMBL593900 CHEMBL604873 CHEMBL591106 CHEMBL600483 CHEMBL591812 CHEMBL590869 CHEMBL589852 CHEMBL593660 CHEMBL592049 CHEMBL604260 CHEMBL604681 CHEMBL591816 CHEMBL594429 CHEMBL592766 CHEMBL601518 CHEMBL596211 CHEMBL592530 CHEMBL591817 CHEMBL589615 CHEMBL596506 CHEMBL594238 CHEMBL601519 CHEMBL594672 CHEMBL606975 CHEMBL590585 CHEMBL595140 CHEMBL594430 CHEMBL594237 CHEMBL595371 CHEMBL595856 CHEMBL592050 CHEMBL590736 CHEMBL604067 CHEMBL599352 CHEMBL602932 CHEMBL595385 CHEMBL602130 CHEMBL595372 CHEMBL604689 CHEMBL596508 CHEMBL594929 CHEMBL593505 CHEMBL1771784 CHEMBL608388 CHEMBL593984 CHEMBL593065 CHEMBL611942 CHEMBL594004 CHEMBL596525 CHEMBL594692 CHEMBL594434 CHEMBL604169 CHEMBL595141 CHEMBL593771 CHEMBL593299 CHEMBL609869 CHEMBL594464 CHEMBL594432 CHEMBL606247 CHEMBL1771786 CHEMBL1771785 CHEMBL594010 CHEMBL599144 CHEMBL596436 CHEMBL608399 CHEMBL608133 CHEMBL1761246 CHEMBL1761249 CHEMBL1761248 CHEMBL1761255 CHEMBL1761247 CHEMBL593997 CHEMBL1761251 CHEMBL1761245 CHEMBL599345 CHEMBL1761252 CHEMBL593758 CHEMBL594015 CHEMBL1761253 CHEMBL1761254 CHEMBL1761256 CHEMBL1761244 CHEMBL1761250
128 . 1 16 17 0.37 n1(-C-C):c:c(-C(-O)=O):c(:c2:c:c:c:c:c:1:2)=O
#   query=CHEMBL1502981 num hits=4 minimum score=0.82 
#  Using CHEMBL1502981 CHEMBL1326579 CHEMBL1376071 CHEMBL1413880
129 . 1 21 23 0.19 S(-N1-C-C-N(-c2:n:c:c:c:c:2)-C-C-1)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL314644 num hits=25 minimum score=0.80 
#  Using CHEMBL314644 CHEMBL309322 CHEMBL84498 CHEMBL265780 CHEMBL82368 CHEMBL50073 CHEMBL298633 CHEMBL51623 CHEMBL50516 CHEMBL53920 CHEMBL50036 CHEMBL51822 CHEMBL296157 CHEMBL51006 CHEMBL296822 CHEMBL79493 CHEMBL47226 CHEMBL51210 CHEMBL298170 CHEMBL50745 CHEMBL300679 CHEMBL300091 CHEMBL50189 CHEMBL46944 CHEMBL50694
130 . 1 20 22 0.53 N1(-C-C-C2-N-C(-C(-C)-C-1-2)=O)-C(-O-C-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1258809 num hits=7 minimum score=0.80 
#  Using CHEMBL1258809 CHEMBL483847 CHEMBL1258808 CHEMBL1317869 CHEMBL1257538 CHEMBL1257423 CHEMBL1241095
131 . 1 19 21 0.24 N(-c1:c:c:c:c:c:1)-c1:n:c:n:c(-c2:c:c:c:c:c:2):c:1
#   query=CHEMBL1317644 num hits=100 minimum score=0.81 
#  Using CHEMBL1317644 CHEMBL1545148 CHEMBL1729948 CHEMBL1302794 CHEMBL1368724 CHEMBL1511675 CHEMBL1868695 CHEMBL1730527 CHEMBL1730207 CHEMBL1901814 CHEMBL1560222 CHEMBL1882376 CHEMBL1356369 CHEMBL1894397 CHEMBL1732024 CHEMBL1366018 CHEMBL1877373 CHEMBL1325252 CHEMBL1629952 CHEMBL1591970 CHEMBL1473850 CHEMBL1395148 CHEMBL1608696 CHEMBL1599107 CHEMBL576362 CHEMBL1708788 CHEMBL1629954 CHEMBL1436013 CHEMBL1410764 CHEMBL1476790 CHEMBL1339128 CHEMBL1512692 CHEMBL1496103 CHEMBL1590419 CHEMBL1445470 CHEMBL1473541 CHEMBL1318469 CHEMBL1325076 CHEMBL1318046 CHEMBL1439110 CHEMBL1397569 CHEMBL1598487 CHEMBL1415506 CHEMBL1514806 CHEMBL1605522 CHEMBL1514570 CHEMBL1553936 CHEMBL1599945 CHEMBL1565613 CHEMBL1395970 CHEMBL1514008 CHEMBL1443277 CHEMBL1366422 CHEMBL1470593 CHEMBL1471302 CHEMBL1356931 CHEMBL1552504 CHEMBL1480128 CHEMBL1453152 CHEMBL1351706 CHEMBL1358039 CHEMBL1514852 CHEMBL1629951 CHEMBL1475859 CHEMBL1466536 CHEMBL1708255 CHEMBL1318086 CHEMBL1317007 CHEMBL1594006 CHEMBL1373929 CHEMBL1732869 CHEMBL1315510 CHEMBL1898542 CHEMBL1612646 CHEMBL1705036 CHEMBL1492436 CHEMBL1631212 CHEMBL513652 CHEMBL467445 CHEMBL510163 CHEMBL553245 CHEMBL1376757 CHEMBL452819 CHEMBL459041 CHEMBL195703 CHEMBL505068 CHEMBL254791 CHEMBL1364349 CHEMBL1714298 CHEMBL1730242 CHEMBL346879 CHEMBL356473 CHEMBL373910 CHEMBL454044 CHEMBL1681929 CHEMBL1697757 CHEMBL56873 CHEMBL259632 CHEMBL344583 CHEMBL476540
132 . 1 4 3 0.07 c(:c):c:c
#   query=CHEMBL1878427 num hits=100 minimum score=0.81 
#  Using CHEMBL1878427 CHEMBL1902202 CHEMBL1704337 CHEMBL1893663 CHEMBL1874866 CHEMBL1878979 CHEMBL1871862 CHEMBL1864181 CHEMBL1880915 CHEMBL1356152 CHEMBL1709839 CHEMBL1397842 CHEMBL1397503 CHEMBL1709135 CHEMBL1734480 CHEMBL1161978 CHEMBL1323990 CHEMBL1608803 CHEMBL1714298 CHEMBL1730242 CHEMBL459275 CHEMBL517479 CHEMBL519884 CHEMBL1731007 CHEMBL438542 CHEMBL1681929 CHEMBL1697757 CHEMBL1185860 CHEMBL446009 CHEMBL504215 CHEMBL1808803 CHEMBL525255 CHEMBL1808808 CHEMBL526001 CHEMBL1628226 CHEMBL499674 CHEMBL450894 CHEMBL1437761 CHEMBL1209725 CHEMBL479913 CHEMBL610475 CHEMBL1376757 CHEMBL1524547 CHEMBL1590414 CHEMBL1715009 CHEMBL1733007 CHEMBL560238 CHEMBL1356876 CHEMBL1315981 CHEMBL1363456 CHEMBL1396153 CHEMBL1474709 CHEMBL1533889 CHEMBL1595203 CHEMBL1701985 CHEMBL1712778 CHEMBL1723490 CHEMBL221752 CHEMBL413191 CHEMBL375782 CHEMBL176537 CHEMBL515179 CHEMBL1868756 CHEMBL1310961 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499
133 . 1 5 4 0.10 c(-C)(:c):c:c
#   query=CHEMBL1420530 num hits=8 minimum score=0.80 
#  Using CHEMBL1420530 CHEMBL1491268 CHEMBL1533719 CHEMBL1349966 CHEMBL1503141 CHEMBL1331496 CHEMBL1566306 CHEMBL1471336
134 . 1 18 19 0.06 N(-C#N)(-c1:n:c(-C):c:c(-C):n:1)-C-c1:c:c:c:c:c:1
#   query=CHEMBL314618 num hits=85 minimum score=0.80 
#  Using CHEMBL314618 CHEMBL286759 CHEMBL84358 CHEMBL83783 CHEMBL312702 CHEMBL83495 CHEMBL83793 CHEMBL79468 CHEMBL82471 CHEMBL23456 CHEMBL82094 CHEMBL84534 CHEMBL82052 CHEMBL445364 CHEMBL313624 CHEMBL180330 CHEMBL210810 CHEMBL312102 CHEMBL382002 CHEMBL378109 CHEMBL381183 CHEMBL210493 CHEMBL207385 CHEMBL23401 CHEMBL207156 CHEMBL209348 CHEMBL286378 CHEMBL314269 CHEMBL179469 CHEMBL589923 CHEMBL209246 CHEMBL1422416 CHEMBL23678 CHEMBL1865013 CHEMBL263503 CHEMBL283950 CHEMBL1868968 CHEMBL79826 CHEMBL84217 CHEMBL80045 CHEMBL1317138 CHEMBL1358559 CHEMBL1473066 CHEMBL1899575 CHEMBL1601993 CHEMBL1513587 CHEMBL1529742 CHEMBL82106 CHEMBL1400877 CHEMBL366121 CHEMBL314697 CHEMBL79337 CHEMBL81097 CHEMBL231564 CHEMBL85059 CHEMBL1877498 CHEMBL83800 CHEMBL84522 CHEMBL419108 CHEMBL84101 CHEMBL315349 CHEMBL431798 CHEMBL1554239 CHEMBL210282 CHEMBL1318663 CHEMBL442271 CHEMBL24273 CHEMBL79797 CHEMBL80022 CHEMBL229996 CHEMBL378773 CHEMBL1870401 CHEMBL1551519 CHEMBL1454750 CHEMBL1433632 CHEMBL377202 CHEMBL363741 CHEMBL338559 CHEMBL1437120 CHEMBL209671 CHEMBL1398382 CHEMBL1317139 CHEMBL209228 CHEMBL396244 CHEMBL1328687
135 . 1 18 20 0.42 S(-c1:c:c:c:c:c:1)-c1:c2:c:c:c:c:c:2:n:c:1-C=O
#   query=CHEMBL452117 num hits=13 minimum score=0.80 
#  Using CHEMBL452117 CHEMBL500857 CHEMBL458035 CHEMBL459379 CHEMBL501597 CHEMBL460007 CHEMBL509963 CHEMBL460094 CHEMBL460016 CHEMBL446985 CHEMBL445476 CHEMBL457955 CHEMBL387631
136 . 1 11 12 0.06 n1(-C):c2:c:c:c:c:c:2:n:c:1-C
#   query=CHEMBL537001 num hits=3 minimum score=0.82 
#  Using CHEMBL537001 CHEMBL540890 CHEMBL536537
137 . 1 18 20 0.23 N1(-C-C-N(-C)-C-C-1)-C1-C-C-c2:c:c:c:c:c:2-C-1=O
#   query=CHEMBL1490377 num hits=100 minimum score=0.82 
#  Using CHEMBL1490377 CHEMBL1607984 CHEMBL1411799 CHEMBL1325194 CHEMBL1594330 CHEMBL1531020 CHEMBL1542794 CHEMBL1452139 CHEMBL1451987 CHEMBL1554503 CHEMBL1443851 CHEMBL1727022 CHEMBL1368926 CHEMBL1434959 CHEMBL1890381 CHEMBL1723400 CHEMBL1356825 CHEMBL1417752 CHEMBL1411351 CHEMBL1612823 CHEMBL467423 CHEMBL1307475 CHEMBL1445054 CHEMBL1354250 CHEMBL1378733 CHEMBL1478890 CHEMBL1343554 CHEMBL1480654 CHEMBL1496020 CHEMBL1525262 CHEMBL1479004 CHEMBL1440612 CHEMBL1866862 CHEMBL1361762 CHEMBL1490721 CHEMBL1576132 CHEMBL1718336 CHEMBL1369930 CHEMBL1372082 CHEMBL1323433 CHEMBL1331708 CHEMBL448847 CHEMBL1324010 CHEMBL1341227 CHEMBL1885776 CHEMBL1459796 CHEMBL1584289 CHEMBL1330065 CHEMBL1725045 CHEMBL1306686 CHEMBL589687 CHEMBL590203 CHEMBL1540099 CHEMBL1415771 CHEMBL1327439 CHEMBL1468835 CHEMBL1429472 CHEMBL1484143 CHEMBL1438339 CHEMBL1541479 CHEMBL1396928 CHEMBL1583953 CHEMBL1613690 CHEMBL1610251 CHEMBL1373371 CHEMBL1900128 CHEMBL1545467 CHEMBL1389029 CHEMBL1395535 CHEMBL1391126 CHEMBL1371356 CHEMBL1518716 CHEMBL1409276 CHEMBL1541779 CHEMBL1574998 CHEMBL1429289 CHEMBL1595952 CHEMBL1572746 CHEMBL1313908 CHEMBL1515016 CHEMBL1424468 CHEMBL1600119 CHEMBL1371264 CHEMBL1326803 CHEMBL1494575 CHEMBL1485434 CHEMBL1359872 CHEMBL1350028 CHEMBL1311691 CHEMBL1341253 CHEMBL1382597 CHEMBL1510344 CHEMBL1723641 CHEMBL1581440 CHEMBL1609431 CHEMBL1348055 CHEMBL1326325 CHEMBL1323159 CHEMBL1437418 CHEMBL1380450
138 . 1 13 13 0.18 n1:c(-C):c(-C(-C)=O):c(-C):c:1-C(-O)=O
#   query=CHEMBL447883 num hits=3 minimum score=0.82 
#  Using CHEMBL447883 CHEMBL486244 CHEMBL487870
139 . 1 14 15 0.03 n1:c:c(-C#C-c2:c:c:c:c:c:2):c:n:c:1
#   query=CHEMBL1278036 num hits=19 minimum score=0.82 
#  Using CHEMBL1278036 CHEMBL1278035 CHEMBL1275633 CHEMBL1277326 CHEMBL1310216 CHEMBL1278130 CHEMBL1258388 CHEMBL470700 CHEMBL1258954 CHEMBL470710 CHEMBL1258839 CHEMBL1258718 CHEMBL1258610 CHEMBL1258500 CHEMBL512350 CHEMBL1258499 CHEMBL1258611 CHEMBL1258955 CHEMBL470709
140 . 1 20 23 0.88 n1:n:c2:n(:c3:c:c:c:c:c:3:n:c:2-C):c:1-c1:c:c:c:c:c:1
#   query=CHEMBL552501 num hits=2 minimum score=0.92 
#  Using CHEMBL552501 CHEMBL561836
141 . 1 27 29 0.27 S(-N-C-C)(-c1:c:c:c(-N-C(-C-c2:n:n:c(:c3:c:c:c:c:c:3:2)=O)=O):c:c:1)(=O)=O
#   query=CHEMBL1526716 num hits=100 minimum score=0.84 
#  Using CHEMBL1526716 CHEMBL1441140 CHEMBL1705975 CHEMBL1421647 CHEMBL1302888 CHEMBL1866621 CHEMBL1407329 CHEMBL1876557 CHEMBL1741734 CHEMBL1703004 CHEMBL1902970 CHEMBL1905198 CHEMBL1423555 CHEMBL1500880 CHEMBL1720969 CHEMBL1580086 CHEMBL1725169 CHEMBL1879181 CHEMBL1559694 CHEMBL1877011 CHEMBL1383145 CHEMBL1461184 CHEMBL1451612 CHEMBL1903084 CHEMBL1589620 CHEMBL1420973 CHEMBL1703333 CHEMBL1705286 CHEMBL1548287 CHEMBL1887635 CHEMBL1573199 CHEMBL1893442 CHEMBL1328331 CHEMBL1887989 CHEMBL1391755 CHEMBL1485950 CHEMBL1508772 CHEMBL1428914 CHEMBL1878984 CHEMBL1469089 CHEMBL1727214 CHEMBL1583168 CHEMBL1365930 CHEMBL1385592 CHEMBL1882868 CHEMBL1310823 CHEMBL1898893 CHEMBL1724665 CHEMBL1303944 CHEMBL1901756 CHEMBL1877211 CHEMBL1578979 CHEMBL1881593 CHEMBL1713813 CHEMBL1540375 CHEMBL1384231 CHEMBL1303576 CHEMBL1882809 CHEMBL1898459 CHEMBL1494292 CHEMBL1896091 CHEMBL1888494 CHEMBL1566774 CHEMBL1794090 CHEMBL1432730 CHEMBL1864255 CHEMBL1881246 CHEMBL1904036 CHEMBL1898630 CHEMBL1876944 CHEMBL1311059 CHEMBL1731111 CHEMBL1451403 CHEMBL1883069 CHEMBL1603554 CHEMBL1536021 CHEMBL1306208 CHEMBL1386746 CHEMBL1381539 CHEMBL1448481 CHEMBL1561397 CHEMBL1870719 CHEMBL1898011 CHEMBL1870947 CHEMBL1373510 CHEMBL1539437 CHEMBL1888664 CHEMBL1882484 CHEMBL1885076 CHEMBL1307892 CHEMBL1868240 CHEMBL1428379 CHEMBL1897632 CHEMBL1389170 CHEMBL1525201 CHEMBL1735659 CHEMBL1326456 CHEMBL1903610 CHEMBL1405216 CHEMBL1385358
142 . 1 19 19 0.37 s1:n:n:c(-C(-N(-C-C)-C(-c:c:c)-C(-N-C-C)=O)=O):c:1
#   query=CHEMBL1474153 num hits=100 minimum score=0.89 
#  Using CHEMBL1474153 CHEMBL1311442 CHEMBL1886844 CHEMBL1556574 CHEMBL1358400 CHEMBL1891219 CHEMBL1885181 CHEMBL1396078 CHEMBL1611124 CHEMBL1511054 CHEMBL1340435 CHEMBL1890327 CHEMBL1895242 CHEMBL1326871 CHEMBL1719773 CHEMBL1544091 CHEMBL1571063 CHEMBL1344199 CHEMBL1905286 CHEMBL1885936 CHEMBL1578744 CHEMBL1495737 CHEMBL1421418 CHEMBL1879435 CHEMBL1307479 CHEMBL1398408 CHEMBL1560558 CHEMBL1353839 CHEMBL1889619 CHEMBL1419589 CHEMBL1455648 CHEMBL1464377 CHEMBL1897194 CHEMBL1336276 CHEMBL1429031 CHEMBL1368314 CHEMBL1530597 CHEMBL1593615 CHEMBL1532184 CHEMBL1872645 CHEMBL1382710 CHEMBL1732308 CHEMBL1546349 CHEMBL1360000 CHEMBL1590174 CHEMBL1523598 CHEMBL1377349 CHEMBL1327664 CHEMBL1441351 CHEMBL1369890 CHEMBL1726461 CHEMBL1553865 CHEMBL1726684 CHEMBL1472981 CHEMBL1705332 CHEMBL1558711 CHEMBL1365396 CHEMBL1893499 CHEMBL1483488 CHEMBL1733931 CHEMBL581681 CHEMBL1434572 CHEMBL1437068 CHEMBL1513639 CHEMBL1525382 CHEMBL1466383 CHEMBL1896127 CHEMBL1552868 CHEMBL1451137 CHEMBL1409529 CHEMBL1529552 CHEMBL1562447 CHEMBL1336387 CHEMBL1409749 CHEMBL1448225 CHEMBL1305456 CHEMBL1447405 CHEMBL1315849 CHEMBL1472875 CHEMBL1515021 CHEMBL1593894 CHEMBL1527184 CHEMBL1573676 CHEMBL1398058 CHEMBL1394262 CHEMBL1506167 CHEMBL1490452 CHEMBL1900146 CHEMBL1335708 CHEMBL1887066 CHEMBL1304471 CHEMBL1592809 CHEMBL1473153 CHEMBL1413814 CHEMBL1430381 CHEMBL1591266 CHEMBL1331198 CHEMBL1901112 CHEMBL602220 CHEMBL1318370
143 . 1 19 20 0.32 S(-N-C-C)(-c1:c:c:c2:n(-C-C=O):c(:o:c:2:c:1)=O)(=O)=O
#   query=CHEMBL306291 num hits=16 minimum score=0.82 
#  Using CHEMBL73627 CHEMBL73634 CHEMBL306291 CHEMBL450348 CHEMBL550911 CHEMBL1688688 CHEMBL1688689 CHEMBL1688690 CHEMBL1739858 CHEMBL102487 CHEMBL229457 CHEMBL102276 CHEMBL75214 CHEMBL1688687 CHEMBL103941 CHEMBL317697
144 . 1 10 9 0.02 N(-C-C-C-C-C-C)-C(-N)=N
#   query=CHEMBL1505672 num hits=10 minimum score=0.80 
#  Using CHEMBL1505672 CHEMBL1324788 CHEMBL1411864 CHEMBL1575532 CHEMBL1438122 CHEMBL1585643 CHEMBL1403221 CHEMBL1349695 CHEMBL1342448 CHEMBL1471921
145 . 1 19 20 0.22 o1:c:c:c:c:1-c1:n:c(-n:c:c:c):n:c(-C(-F)(-F)-F):c:1
#   query=CHEMBL1432592 num hits=2 minimum score=0.82 
#  Using CHEMBL1432592 CHEMBL1715548
146 . 1 22 23 0.04 s1:c:c:c:c:1-C(-O-N-C(-C-C(-N-c1:c:c:c(-F):c:c:1)=O)=N)=O
#   query=CHEMBL1458595 num hits=2 minimum score=0.92 
#  Using CHEMBL1458595 CHEMBL1725756
147 . 1 23 26 0.30 S(-c1:n:n:n:n:1-C1-C-C2-C=C-C-1-C-2)-C-C(-N-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1720832 num hits=9 minimum score=0.82 
#  Using CHEMBL1720832 CHEMBL1903758 CHEMBL1903527 CHEMBL1356465 CHEMBL1896077 CHEMBL1305688 CHEMBL1895872 CHEMBL1418266 CHEMBL1509835
148 . 1 18 19 0.09 S1(-C-C-C(-N-C(-C=C-c2:c:c:c:c:c:2)=O)-C-1)(=O)=O
#   query=CHEMBL99251 num hits=18 minimum score=0.80 
#  Using CHEMBL99251 CHEMBL316507 CHEMBL318434 CHEMBL327726 CHEMBL97984 CHEMBL329271 CHEMBL98661 CHEMBL100202 CHEMBL321558 CHEMBL97992 CHEMBL99014 CHEMBL87923 CHEMBL100880 CHEMBL317067 CHEMBL101932 CHEMBL98772 CHEMBL502303 CHEMBL573205
149 . 1 26 26 0.22 N(-C-C)-C(-C(-C)-C(-N)-C=C-C(-C)=C-C(-C)-C(-O-C)-C-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1561780 num hits=22 minimum score=0.80 
#  Using CHEMBL1561780 CHEMBL1710839 CHEMBL1424683 CHEMBL1318100 CHEMBL1326068 CHEMBL252142 CHEMBL1538470 CHEMBL251945 CHEMBL252959 CHEMBL252143 CHEMBL1719756 CHEMBL253352 CHEMBL429491 CHEMBL1345660 CHEMBL253351 CHEMBL251944 CHEMBL251943 CHEMBL1343356 CHEMBL401272 CHEMBL252957 CHEMBL253350 CHEMBL1484641
150 . 1 13 14 0.12 s1:c2:c:c:c:c:c:2:n:c:1-N-C-C-C
## Total: 150/155.4s (1.0/s) Complete: 148/95.4s (1.6/s) Incomplete: 0/0.0s Fail: 2 Kill: 0
#   query=CHEMBL54177 num hits=100 minimum score=0.82 
#  Using CHEMBL54177 CHEMBL368137 CHEMBL176506 CHEMBL555549 CHEMBL176505 CHEMBL146681 CHEMBL543320 CHEMBL92560 CHEMBL145810 CHEMBL344110 CHEMBL136553 CHEMBL544263 CHEMBL557823 CHEMBL369863 CHEMBL148104 CHEMBL318714 CHEMBL422067 CHEMBL147950 CHEMBL96571 CHEMBL96800 CHEMBL329743 CHEMBL147983 CHEMBL317812 CHEMBL96665 CHEMBL92410 CHEMBL91686 CHEMBL316702 CHEMBL553505 CHEMBL146615 CHEMBL136891 CHEMBL76288 CHEMBL359025 CHEMBL343820 CHEMBL1744108 CHEMBL145940 CHEMBL96572 CHEMBL317134 CHEMBL315697 CHEMBL343211 CHEMBL344216 CHEMBL136333 CHEMBL138745 CHEMBL144528 CHEMBL94812 CHEMBL137960 CHEMBL139258 CHEMBL96618 CHEMBL73623 CHEMBL174556 CHEMBL146332 CHEMBL308123 CHEMBL329070 CHEMBL136683 CHEMBL53969 CHEMBL136630 CHEMBL342698 CHEMBL136260 CHEMBL543324 CHEMBL553385 CHEMBL1237341 CHEMBL316341 CHEMBL92240 CHEMBL91703 CHEMBL136932 CHEMBL145994 CHEMBL136340 CHEMBL1237335 CHEMBL70887 CHEMBL353255 CHEMBL92896 CHEMBL136873 CHEMBL335155 CHEMBL433602 CHEMBL96568 CHEMBL136480 CHEMBL171837 CHEMBL136562 CHEMBL73461 CHEMBL53635 CHEMBL136334 CHEMBL368187 CHEMBL173713 CHEMBL368671 CHEMBL367870 CHEMBL344680 CHEMBL174045 CHEMBL137954 CHEMBL1237319 CHEMBL147955 CHEMBL137805 CHEMBL320684 CHEMBL552679 CHEMBL136722 CHEMBL172207 CHEMBL174306 CHEMBL367663 CHEMBL544971 CHEMBL96649 CHEMBL344206 CHEMBL425498
151 . 1 17 19 0.61 N(-C)-C1-c2:c:c:c:c:c:2-C(-c2:c:c:c:c:c:2)-C-1
#   query=CHEMBL323384 num hits=100 minimum score=0.80 
#  Using CHEMBL323384 CHEMBL107659 CHEMBL1160877 CHEMBL392112 CHEMBL551714 CHEMBL452819 CHEMBL459041 CHEMBL453077 CHEMBL455592 CHEMBL521395 CHEMBL1161978 CHEMBL26648 CHEMBL277291 CHEMBL291679 CHEMBL300071 CHEMBL237792 CHEMBL266586 CHEMBL462752 CHEMBL518678 CHEMBL1831050 CHEMBL237139 CHEMBL237791 CHEMBL392612 CHEMBL392177 CHEMBL393197 CHEMBL411346 CHEMBL411154 CHEMBL444098 CHEMBL392393 CHEMBL268814 CHEMBL409046 CHEMBL413230 CHEMBL438542 CHEMBL385985 CHEMBL411973 CHEMBL472430 CHEMBL1185860 CHEMBL407287 CHEMBL454875 CHEMBL607342 CHEMBL505476 CHEMBL1207455 CHEMBL27024 CHEMBL282565 CHEMBL416192 CHEMBL461947 CHEMBL476540 CHEMBL487647 CHEMBL506688 CHEMBL519416 CHEMBL520872 CHEMBL520557 CHEMBL553245 CHEMBL610475 CHEMBL1187494 CHEMBL390173 CHEMBL453076 CHEMBL26708 CHEMBL27927 CHEMBL28116 CHEMBL27488 CHEMBL54633 CHEMBL59475 CHEMBL222647 CHEMBL282107 CHEMBL282518 CHEMBL405573 CHEMBL446399 CHEMBL280649 CHEMBL410958 CHEMBL410172 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506
152 . 1 4 3 0.08 c(:c):c:c
#   query=CHEMBL445410 num hits=100 minimum score=0.82 
#  Using CHEMBL445410 CHEMBL234871 CHEMBL245401 CHEMBL234402 CHEMBL232809 CHEMBL232810 CHEMBL428196 CHEMBL393993 CHEMBL233832 CHEMBL563452 CHEMBL233831 CHEMBL234869 CHEMBL234868 CHEMBL444630 CHEMBL242535 CHEMBL232808 CHEMBL401326 CHEMBL243818 CHEMBL233830 CHEMBL243819 CHEMBL242521 CHEMBL242736 CHEMBL247396 CHEMBL438485 CHEMBL233640 CHEMBL559064 CHEMBL233641 CHEMBL242324 CHEMBL395307 CHEMBL428392 CHEMBL428398 CHEMBL242523 CHEMBL243817 CHEMBL248193 CHEMBL242737 CHEMBL242325 CHEMBL390222 CHEMBL438329 CHEMBL244231 CHEMBL247201 CHEMBL243398 CHEMBL266664 CHEMBL247222 CHEMBL396536 CHEMBL242735 CHEMBL400689 CHEMBL390024 CHEMBL395894 CHEMBL248910 CHEMBL247426 CHEMBL396027 CHEMBL396372 CHEMBL399532 CHEMBL390627 CHEMBL248720 CHEMBL400893 CHEMBL247590 CHEMBL243399 CHEMBL248719 CHEMBL249114 CHEMBL559063 CHEMBL242754 CHEMBL247588 CHEMBL398951 CHEMBL248911 CHEMBL242949 CHEMBL389378 CHEMBL247649 CHEMBL398754 CHEMBL249282 CHEMBL243188 CHEMBL248007 CHEMBL398465 CHEMBL247827 CHEMBL247459 CHEMBL248008 CHEMBL550479 CHEMBL401177 CHEMBL399215 CHEMBL549525 CHEMBL248668 CHEMBL400797 CHEMBL249283 CHEMBL413581 CHEMBL245602 CHEMBL248190 CHEMBL251755 CHEMBL245600 CHEMBL248002 CHEMBL391989 CHEMBL245601 CHEMBL400740 CHEMBL242537 CHEMBL559621 CHEMBL560749 CHEMBL247460 CHEMBL247237 CHEMBL248212 CHEMBL429294 CHEMBL550617
153 . 1 17 19 0.94 n1:n:c(-c(:c):c:c:c):c2-C-c3:c:c:c:c:c:3-c:1:2
#   query=CHEMBL260402 num hits=18 minimum score=0.81 
#  Using CHEMBL260402 CHEMBL261039 CHEMBL406436 CHEMBL259660 CHEMBL681 CHEMBL261771 CHEMBL261038 CHEMBL406747 CHEMBL263127 CHEMBL261379 CHEMBL407094 CHEMBL260871 CHEMBL408404 CHEMBL23497 CHEMBL441731 CHEMBL385026 CHEMBL1270361 CHEMBL1788123
154 . 1 15 15 0.10 O-C(-c1:n(-C(-C)-c(:c):c:c:c):c:n:c:1)=O
#   query=CHEMBL476205 num hits=18 minimum score=0.82 
#  Using CHEMBL476205 CHEMBL67493 CHEMBL1134 CHEMBL109873 CHEMBL109747 CHEMBL109458 CHEMBL119221 CHEMBL117000 CHEMBL120782 CHEMBL122587 CHEMBL149390 CHEMBL151895 CHEMBL307346 CHEMBL1095390 CHEMBL1095391 CHEMBL476206 CHEMBL478266 CHEMBL478475
155 . 1 12 11 0.04 N(-C)(-C)(-C)-C-C-C-C-C-C-C-C
#   query=CHEMBL1094532 num hits=50 minimum score=0.80 
#  Using CHEMBL1094532 CHEMBL1094225 CHEMBL1095513 CHEMBL1099011 CHEMBL1095163 CHEMBL1094198 CHEMBL1095164 CHEMBL1094533 CHEMBL1094226 CHEMBL1078698 CHEMBL1097786 CHEMBL1095162 CHEMBL1099197 CHEMBL1095673 CHEMBL1097785 CHEMBL1078176 CHEMBL1097784 CHEMBL1801950 CHEMBL1077368 CHEMBL1099196 CHEMBL1094233 CHEMBL1078263 CHEMBL1078776 CHEMBL1078955 CHEMBL1078360 CHEMBL1098879 CHEMBL1079687 CHEMBL1801948 CHEMBL1079688 CHEMBL1097653 CHEMBL1801949 CHEMBL1097699 CHEMBL1097700 CHEMBL1097999 CHEMBL1096417 CHEMBL1082034 CHEMBL1079085 CHEMBL1082035 CHEMBL1668418 CHEMBL1096740 CHEMBL1097413 CHEMBL468117 CHEMBL1077610 CHEMBL1077390 CHEMBL1098081 CHEMBL1081136 CHEMBL1095165 CHEMBL1097698 CHEMBL1096741 CHEMBL1077981
156 . 1 18 18 0.21 O(-C-C)-C(-c1:c(-C=C-C-C-C-C):c:c:c:c:1-O)=O
#   query=CHEMBL1529929 num hits=100 minimum score=0.85 
#  Using CHEMBL1532295 CHEMBL1529929 CHEMBL1305661 CHEMBL1397545 CHEMBL1437004 CHEMBL1597755 CHEMBL1396678 CHEMBL1475330 CHEMBL1363702 CHEMBL1572467 CHEMBL1389359 CHEMBL1457218 CHEMBL1373260 CHEMBL1471749 CHEMBL1460766 CHEMBL1537581 CHEMBL1546943 CHEMBL1489667 CHEMBL1405334 CHEMBL1435307 CHEMBL1492349 CHEMBL1536670 CHEMBL1395273 CHEMBL1518919 CHEMBL1435085 CHEMBL1418443 CHEMBL1493404 CHEMBL1324613 CHEMBL1320297 CHEMBL1343451 CHEMBL1389602 CHEMBL1563633 CHEMBL1413973 CHEMBL1566065 CHEMBL1370084 CHEMBL1561259 CHEMBL1735712 CHEMBL1477364 CHEMBL1472816 CHEMBL1329825 CHEMBL1554103 CHEMBL1511242 CHEMBL1321550 CHEMBL1489210 CHEMBL1459725 CHEMBL1606730 CHEMBL1885940 CHEMBL1596087 CHEMBL1520272 CHEMBL1869481 CHEMBL1723515 CHEMBL1582754 CHEMBL1731793 CHEMBL1325674 CHEMBL1377024 CHEMBL1484421 CHEMBL1895987 CHEMBL1323860 CHEMBL1514169 CHEMBL1608370 CHEMBL1582743 CHEMBL1317164 CHEMBL1345959 CHEMBL1434909 CHEMBL1554561 CHEMBL1551843 CHEMBL1440947 CHEMBL1709913 CHEMBL1447266 CHEMBL580956 CHEMBL1525211 CHEMBL1875843 CHEMBL1324609 CHEMBL1721963 CHEMBL1590199 CHEMBL1904534 CHEMBL1395424 CHEMBL1507255 CHEMBL1904151 CHEMBL1873590 CHEMBL1889249 CHEMBL1308833 CHEMBL1892862 CHEMBL1551033 CHEMBL590419 CHEMBL1315854 CHEMBL1406278 CHEMBL1435148 CHEMBL1368952 CHEMBL1903113 CHEMBL1609151 CHEMBL1424180 CHEMBL1452161 CHEMBL1478181 CHEMBL1698514 CHEMBL1384986 CHEMBL1725162 CHEMBL1438368 CHEMBL1308327 CHEMBL1600616
157 . 1 20 21 0.39 N1(-C-C)-C(-C-C(-N-C)=O)-C(-N(-c2:c:c:c:c:c:2)-C-1=O)=O
#   query=CHEMBL515866 num hits=81 minimum score=0.80 
#  Using CHEMBL515866 CHEMBL470231 CHEMBL1717484 CHEMBL1705887 CHEMBL609006 CHEMBL474692 CHEMBL514490 CHEMBL515090 CHEMBL1316845 CHEMBL471671 CHEMBL470232 CHEMBL472856 CHEMBL1896513 CHEMBL595268 CHEMBL595035 CHEMBL591093 CHEMBL1429696 CHEMBL596401 CHEMBL1727918 CHEMBL1711850 CHEMBL1731911 CHEMBL511150 CHEMBL1703607 CHEMBL1365607 CHEMBL1709851 CHEMBL1706037 CHEMBL611937 CHEMBL1493864 CHEMBL1729677 CHEMBL1726900 CHEMBL1733355 CHEMBL594553 CHEMBL1438812 CHEMBL593166 CHEMBL1866691 CHEMBL1436771 CHEMBL1876189 CHEMBL1724545 CHEMBL1877891 CHEMBL1700593 CHEMBL1905137 CHEMBL1557068 CHEMBL1476554 CHEMBL1552524 CHEMBL1512798 CHEMBL1476776 CHEMBL1895532 CHEMBL1475883 CHEMBL1412357 CHEMBL475500 CHEMBL1727142 CHEMBL1713908 CHEMBL1396493 CHEMBL593622 CHEMBL1901183 CHEMBL1710068 CHEMBL1397084 CHEMBL1903624 CHEMBL584224 CHEMBL1357477 CHEMBL1717784 CHEMBL1865716 CHEMBL591795 CHEMBL1309464 CHEMBL1736805 CHEMBL1376637 CHEMBL1720131 CHEMBL1877682 CHEMBL1357710 CHEMBL1304568 CHEMBL602105 CHEMBL602591 CHEMBL593625 CHEMBL1719223 CHEMBL1431295 CHEMBL1872544 CHEMBL1435036 CHEMBL1712767 CHEMBL1518605 CHEMBL1359115 CHEMBL1520041
158 . 1 15 15 0.17 S(-N(-C)-C)(-c1:c:c:c:c(-N-C=O):c:1)(=O)=O
#   query=CHEMBL99773 num hits=100 minimum score=0.93 
#  Using CHEMBL99773 CHEMBL316911 CHEMBL329498 CHEMBL317334 CHEMBL316463 CHEMBL95440 CHEMBL318850 CHEMBL1185688 CHEMBL99481 CHEMBL318009 CHEMBL1206856 CHEMBL317335 CHEMBL320371 CHEMBL98318 CHEMBL317090 CHEMBL317745 CHEMBL139742 CHEMBL139794 CHEMBL317357 CHEMBL336917 CHEMBL341755 CHEMBL98990 CHEMBL139007 CHEMBL327732 CHEMBL98874 CHEMBL138884 CHEMBL139480 CHEMBL319603 CHEMBL100159 CHEMBL100150 CHEMBL538366 CHEMBL330219 CHEMBL317069 CHEMBL99070 CHEMBL431037 CHEMBL99385 CHEMBL319811 CHEMBL100251 CHEMBL420826 CHEMBL239177 CHEMBL1681929 CHEMBL316666 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL1269163 CHEMBL392612 CHEMBL392611 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL268814 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL409046 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL413230 CHEMBL436898 CHEMBL437607 CHEMBL454044 CHEMBL468719 CHEMBL467872
159 . 1 5 4 0.12 c(-C)(:c):c:c
#   query=CHEMBL341071 num hits=74 minimum score=0.80 
#  Using CHEMBL341071 CHEMBL338035 CHEMBL339445 CHEMBL124867 CHEMBL125843 CHEMBL126505 CHEMBL129270 CHEMBL210626 CHEMBL239282 CHEMBL126547 CHEMBL421088 CHEMBL391553 CHEMBL261693 CHEMBL209027 CHEMBL348961 CHEMBL387518 CHEMBL339561 CHEMBL1302598 CHEMBL239489 CHEMBL126504 CHEMBL127757 CHEMBL126799 CHEMBL341240 CHEMBL127982 CHEMBL127517 CHEMBL339429 CHEMBL340701 CHEMBL126133 CHEMBL338094 CHEMBL339565 CHEMBL127983 CHEMBL340239 CHEMBL339794 CHEMBL125044 CHEMBL126561 CHEMBL339027 CHEMBL127622 CHEMBL126830 CHEMBL340028 CHEMBL339626 CHEMBL127774 CHEMBL127182 CHEMBL124935 CHEMBL127751 CHEMBL126681 CHEMBL127347 CHEMBL123894 CHEMBL127880 CHEMBL341073 CHEMBL438825 CHEMBL125094 CHEMBL127758 CHEMBL125921 CHEMBL127518 CHEMBL127966 CHEMBL124461 CHEMBL392621 CHEMBL123803 CHEMBL339535 CHEMBL126886 CHEMBL128029 CHEMBL126027 CHEMBL127717 CHEMBL339470 CHEMBL126419 CHEMBL239490 CHEMBL127077 CHEMBL125540 CHEMBL420523 CHEMBL339739 CHEMBL125520 CHEMBL209413 CHEMBL339107 CHEMBL123895
160 . 1 14 16 0.33 O=C1-c2:c:c:c:c:c:2-c2:n:n:c:c:c-1:2
#   query=CHEMBL1418043 num hits=7 minimum score=0.81 
#  Using CHEMBL1418043 CHEMBL1710850 CHEMBL1399736 CHEMBL1523090 CHEMBL1422580 CHEMBL1339196 CHEMBL1365329
161 . 1 20 21 0.14 n1:n:c(-c2:c:c:c:c:c:2):o:c:1-C-O-C(-c(:c:c):c:c)=O
#   query=CHEMBL1607821 num hits=30 minimum score=0.80 
#  Using CHEMBL1607821 CHEMBL1742047 CHEMBL1421645 CHEMBL1404016 CHEMBL1335102 CHEMBL1314770 CHEMBL1477579 CHEMBL1529556 CHEMBL1483818 CHEMBL1570511 CHEMBL1504821 CHEMBL1868175 CHEMBL1406128 CHEMBL1869420 CHEMBL1887823 CHEMBL1868910 CHEMBL1899883 CHEMBL1730687 CHEMBL1487576 CHEMBL1567724 CHEMBL1741712 CHEMBL1513176 CHEMBL1466085 CHEMBL1319177 CHEMBL1900343 CHEMBL1319298 CHEMBL1352467 CHEMBL1502786 CHEMBL1874549 CHEMBL1716059
162 . 1 14 14 0.07 O-N(-c1:c(-C):n:n(-C-C(-N)=O):c:1-C)=O
#   query=CHEMBL165777 num hits=3 minimum score=0.80 
#  Using CHEMBL165777 CHEMBL353572 CHEMBL165970
163 . 1 18 18 0.05 P(-O)(-O)(-c1:c:c:c(-C(-N)(-C)-C(-O)=O):c:c:1-O-C)=O
#   query=CHEMBL477844 num hits=2 minimum score=0.90 
#  Using CHEMBL477844 CHEMBL509997
164 . 1 18 18 0.04 Cl-C-C(-O)-C-n1:c:n:c(-N(-C-C)-C-C):c:1-N(-O)=O
#   query=CHEMBL322946 num hits=64 minimum score=0.80 
#  Using CHEMBL322946 CHEMBL109052 CHEMBL313609 CHEMBL66061 CHEMBL106923 CHEMBL67513 CHEMBL106979 CHEMBL106053 CHEMBL90477 CHEMBL321435 CHEMBL108152 CHEMBL108641 CHEMBL323494 CHEMBL327808 CHEMBL430684 CHEMBL432398 CHEMBL109062 CHEMBL327786 CHEMBL69139 CHEMBL108741 CHEMBL106922 CHEMBL107939 CHEMBL110172 CHEMBL109057 CHEMBL70033 CHEMBL321600 CHEMBL108914 CHEMBL110484 CHEMBL320180 CHEMBL419368 CHEMBL109096 CHEMBL262661 CHEMBL323174 CHEMBL324011 CHEMBL110338 CHEMBL110483 CHEMBL107651 CHEMBL109058 CHEMBL110675 CHEMBL105948 CHEMBL109043 CHEMBL110374 CHEMBL106141 CHEMBL109149 CHEMBL110450 CHEMBL322596 CHEMBL108876 CHEMBL65882 CHEMBL107034 CHEMBL107261 CHEMBL326891 CHEMBL110087 CHEMBL106201 CHEMBL108913 CHEMBL110620 CHEMBL68378 CHEMBL110499 CHEMBL66447 CHEMBL110173 CHEMBL108703 CHEMBL108736 CHEMBL323400 CHEMBL106498 CHEMBL68848
165 . 1 16 18 0.40 O(-C)-c1:c:c:c2-N=C3-N-C(-C-N-3-C-c:2:c:1)=O
#   query=CHEMBL1416467 num hits=3 minimum score=0.84 
#  Using CHEMBL1416467 CHEMBL1466499 CHEMBL1448708
166 . 1 16 17 0.08 S-C(-N1-C-C-C-C-C-1-C)=N-C-c1:o:c:c:c:1
#   query=CHEMBL534552 num hits=19 minimum score=0.80 
#  Using CHEMBL534552 CHEMBL528240 CHEMBL548033 CHEMBL587584 CHEMBL533381 CHEMBL547317 CHEMBL548809 CHEMBL530890 CHEMBL588875 CHEMBL531793 CHEMBL589024 CHEMBL529056 CHEMBL597344 CHEMBL529408 CHEMBL588224 CHEMBL586426 CHEMBL531747 CHEMBL533736 CHEMBL581951
167 . 1 23 25 0.33 O=C(-N-C)-N-C1-C-C-N(-c2:n:c(-N-c3:c:c:c:c:c:3):n:c:c:2)-C-1
#   query=CHEMBL100058 num hits=2 minimum score=0.83 
#  Using CHEMBL100058 CHEMBL103509
168 . 1 30 30 0.04 S(-C-C-C-C(-N-O)=O)-C-C(-N-C(-C-C-c:c:c:c:c)=O)-C(-N-C-c1:c:c:c:c:c:1)=O
#   query=CHEMBL112773 num hits=100 minimum score=0.84 
#  Using CHEMBL112773 CHEMBL110074 CHEMBL113967 CHEMBL325350 CHEMBL324077 CHEMBL110698 CHEMBL323945 CHEMBL110069 CHEMBL325237 CHEMBL332718 CHEMBL109499 CHEMBL109845 CHEMBL420307 CHEMBL112631 CHEMBL323621 CHEMBL113228 CHEMBL324591 CHEMBL110646 CHEMBL114185 CHEMBL325993 CHEMBL1195243 CHEMBL504478 CHEMBL507246 CHEMBL608550 CHEMBL508498 CHEMBL268814 CHEMBL409046 CHEMBL413230 CHEMBL524689 CHEMBL508136 CHEMBL385985 CHEMBL500136 CHEMBL411973 CHEMBL1288711 CHEMBL1185421 CHEMBL153664 CHEMBL265312 CHEMBL384108 CHEMBL436308 CHEMBL449226 CHEMBL446009 CHEMBL508944 CHEMBL504215 CHEMBL510266 CHEMBL525573 CHEMBL525255 CHEMBL526532 CHEMBL526001 CHEMBL538135 CHEMBL553869 CHEMBL1187864 CHEMBL1187447 CHEMBL449190 CHEMBL499674 CHEMBL450894 CHEMBL454043 CHEMBL413675 CHEMBL1185881 CHEMBL505688 CHEMBL502900 CHEMBL299922 CHEMBL455251 CHEMBL505964 CHEMBL502757 CHEMBL504496 CHEMBL306155 CHEMBL505510 CHEMBL504039 CHEMBL442722 CHEMBL507238 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500
169 . 1 5 4 0.10 c(-C)(:c):c:c
#   query=CHEMBL1585139 num hits=2 minimum score=0.82 
#  Using CHEMBL1585139 CHEMBL1515303
170 . 1 21 22 0.08 N(-C-c1:o:c:c:c:1)-C(-C-O-C(-c1:c:c:c:c(-O-C):c:1)=O)=O
#   query=CHEMBL1582693 num hits=2 minimum score=0.90 
#  Using CHEMBL1582693 CHEMBL1444163
171 . 1 16 18 0.17 O=C(-N)-N-C(-C)-C12-C-C3-C-C(-C-C(-C-3)-C-2)-C-1
#   query=CHEMBL361265 num hits=56 minimum score=0.82 
#  Using CHEMBL361265 CHEMBL370950 CHEMBL372708 CHEMBL190363 CHEMBL191172 CHEMBL373086 CHEMBL370516 CHEMBL425722 CHEMBL191384 CHEMBL189421 CHEMBL363253 CHEMBL362932 CHEMBL190250 CHEMBL363556 CHEMBL364637 CHEMBL372035 CHEMBL190597 CHEMBL191581 CHEMBL363355 CHEMBL191465 CHEMBL191021 CHEMBL191269 CHEMBL425553 CHEMBL370477 CHEMBL190859 CHEMBL190380 CHEMBL364053 CHEMBL362934 CHEMBL190591 CHEMBL365191 CHEMBL424815 CHEMBL370960 CHEMBL370899 CHEMBL363254 CHEMBL365146 CHEMBL191376 CHEMBL188499 CHEMBL189852 CHEMBL371113 CHEMBL190457 CHEMBL191543 CHEMBL189841 CHEMBL190742 CHEMBL189538 CHEMBL364940 CHEMBL189223 CHEMBL370889 CHEMBL191536 CHEMBL191204 CHEMBL365963 CHEMBL189993 CHEMBL364757 CHEMBL191498 CHEMBL363155 CHEMBL425902 CHEMBL189931
172 . 1 18 20 0.34 S1-c2:c:c:c:c:c:2-N-C-1=C(-C#N)-c1:n:c:n:c:c:1
#   query=CHEMBL1890282 num hits=34 minimum score=0.80 
#  Using CHEMBL1890282 CHEMBL1343013 CHEMBL1557553 CHEMBL1528227 CHEMBL1330255 CHEMBL1440211 CHEMBL1524567 CHEMBL1459799 CHEMBL1472132 CHEMBL1477493 CHEMBL1588090 CHEMBL1537184 CHEMBL1350834 CHEMBL1547909 CHEMBL1588567 CHEMBL1715872 CHEMBL1370176 CHEMBL1733040 CHEMBL1331088 CHEMBL1893192 CHEMBL1353164 CHEMBL1511110 CHEMBL1900437 CHEMBL1382780 CHEMBL1524694 CHEMBL1414833 CHEMBL1387827 CHEMBL1725737 CHEMBL1498769 CHEMBL1876439 CHEMBL1794188 CHEMBL1867038 CHEMBL1534697 CHEMBL1523773
173 . 1 22 22 0.14 S(-N-C-C(-N(-C-C)-C-C(-N-C-C)=O)=O)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL571367 num hits=100 minimum score=0.92 
#  Using CHEMBL571367 CHEMBL571366 CHEMBL584745 CHEMBL585754 CHEMBL569819 CHEMBL572042 CHEMBL584331 CHEMBL454044 CHEMBL1868687 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL268814 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL409046 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL413230 CHEMBL436898 CHEMBL437607 CHEMBL468719 CHEMBL467872 CHEMBL1207498 CHEMBL524689 CHEMBL525264 CHEMBL1165669 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL438542 CHEMBL413404 CHEMBL414770 CHEMBL412044 CHEMBL508136 CHEMBL384588 CHEMBL386908 CHEMBL385985 CHEMBL268154 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL407604 CHEMBL415378 CHEMBL500136 CHEMBL413822 CHEMBL407705 CHEMBL386208 CHEMBL406224 CHEMBL406174 CHEMBL411198 CHEMBL415829 CHEMBL413217 CHEMBL411973 CHEMBL1207517 CHEMBL1288711 CHEMBL1681929 CHEMBL1697757 CHEMBL407287
174 . 1 5 4 0.08 c(-C)(:c):c:c
#   query=CHEMBL279268 num hits=27 minimum score=0.81 
#  Using CHEMBL279268 CHEMBL18251 CHEMBL18040 CHEMBL275664 CHEMBL381680 CHEMBL18498 CHEMBL280009 CHEMBL18316 CHEMBL277118 CHEMBL278231 CHEMBL273340 CHEMBL18089 CHEMBL416363 CHEMBL273815 CHEMBL18867 CHEMBL278738 CHEMBL18312 CHEMBL18790 CHEMBL18254 CHEMBL19056 CHEMBL297772 CHEMBL275650 CHEMBL295640 CHEMBL43442 CHEMBL277519 CHEMBL321217 CHEMBL288423
175 . 1 16 17 0.29 S(-C)-c1:c:c:c(-C2-C-O-C-C=2-c:c:c):c:c:1
## Total: 175/160.8s (1.1/s) Complete: 173/100.8s (1.7/s) Incomplete: 0/0.0s Fail: 2 Kill: 0
#   query=CHEMBL1585715 num hits=17 minimum score=0.80 
#  Using CHEMBL1585715 CHEMBL1585411 CHEMBL1454276 CHEMBL1589098 CHEMBL1498081 CHEMBL1407310 CHEMBL1535091 CHEMBL1391355 CHEMBL1539043 CHEMBL1551015 CHEMBL1522129 CHEMBL1549607 CHEMBL1352060 CHEMBL1565942 CHEMBL1448381 CHEMBL1427447 CHEMBL1360534
176 . 1 15 15 0.11 O=C1-N-C(-S-C)=C(-C#N)-C(-c:c:c:c)-C-1
#   query=CHEMBL1554251 num hits=100 minimum score=0.93 
#  Using CHEMBL1554251 CHEMBL1354889 CHEMBL1868823 CHEMBL1551252 CHEMBL1610537 CHEMBL1704041 CHEMBL1874310 CHEMBL1357176 CHEMBL1608874 CHEMBL1429706 CHEMBL1709774 CHEMBL576169 CHEMBL1885049 CHEMBL1317925 CHEMBL1457512 CHEMBL1512094 CHEMBL1512651 CHEMBL1355332 CHEMBL1517156 CHEMBL1437178 CHEMBL1551137 CHEMBL1356886 CHEMBL1564890 CHEMBL1872482 CHEMBL1733043 CHEMBL1396138 CHEMBL1437506 CHEMBL1881895 CHEMBL1473918 CHEMBL1894880 CHEMBL1475290 CHEMBL584836 CHEMBL1712670 CHEMBL1516775 CHEMBL1511093 CHEMBL1703149 CHEMBL1595486 CHEMBL1536103 CHEMBL1514384 CHEMBL1514193 CHEMBL1569455 CHEMBL1491270 CHEMBL1516101 CHEMBL1395898 CHEMBL1434440 CHEMBL1518319 CHEMBL1371087 CHEMBL1494920 CHEMBL1316003 CHEMBL1513663 CHEMBL1711720 CHEMBL1494970 CHEMBL597665 CHEMBL1402370 CHEMBL1573544 CHEMBL1319879 CHEMBL1874150 CHEMBL1358299 CHEMBL1487072 CHEMBL1553202 CHEMBL1707125 CHEMBL1558212 CHEMBL1553761 CHEMBL1473680 CHEMBL1314664 CHEMBL1371982 CHEMBL1474871 CHEMBL1357702 CHEMBL1864838 CHEMBL1362827 CHEMBL1355875 CHEMBL1399340 CHEMBL1397081 CHEMBL1441168 CHEMBL1870700 CHEMBL1354793 CHEMBL1475775 CHEMBL1592205 CHEMBL1903480 CHEMBL583900 CHEMBL1898822 CHEMBL1324601 CHEMBL1884715 CHEMBL1714716 CHEMBL1401132 CHEMBL1395705 CHEMBL1394308 CHEMBL1416778 CHEMBL1701800 CHEMBL1475655 CHEMBL1369363 CHEMBL1535883 CHEMBL1869223 CHEMBL1397661 CHEMBL1732373 CHEMBL1324870 CHEMBL1436486 CHEMBL1563635 CHEMBL1436825 CHEMBL1531444
177 . 1 18 20 0.54 S(-C-C)-C1-N2-C(-c3:c:c:c:c:c:3-N=1)=N-C(-C)-C-2=O
#   query=CHEMBL7120 num hits=42 minimum score=0.81 
#  Using CHEMBL7120 CHEMBL414184 CHEMBL6914 CHEMBL266874 CHEMBL7029 CHEMBL6844 CHEMBL7299 CHEMBL266474 CHEMBL6952 CHEMBL267877 CHEMBL266902 CHEMBL6599 CHEMBL6673 CHEMBL7016 CHEMBL6803 CHEMBL267637 CHEMBL7245 CHEMBL6510 CHEMBL7167 CHEMBL414010 CHEMBL6765 CHEMBL6982 CHEMBL7343 CHEMBL267241 CHEMBL7436 CHEMBL7361 CHEMBL415478 CHEMBL6748 CHEMBL203751 CHEMBL266472 CHEMBL266574 CHEMBL7051 CHEMBL6518 CHEMBL6819 CHEMBL7048 CHEMBL6932 CHEMBL7349 CHEMBL265622 CHEMBL7152 CHEMBL7205 CHEMBL6637 CHEMBL6925
178 . 1 12 13 0.11 n1:c(-C):c:o:c:1-c1:c:c:c:c:c:1
#   query=CHEMBL1550007 num hits=100 minimum score=0.85 
#  Using CHEMBL1550007 CHEMBL1505633 CHEMBL1331900 CHEMBL1494314 CHEMBL1880896 CHEMBL1335740 CHEMBL1332676 CHEMBL1741515 CHEMBL1741546 CHEMBL1566107 CHEMBL1363177 CHEMBL589422 CHEMBL1380695 CHEMBL1607205 CHEMBL1374152 CHEMBL1597865 CHEMBL1425696 CHEMBL1301309 CHEMBL1479245 CHEMBL1500935 CHEMBL1344904 CHEMBL1414413 CHEMBL1559062 CHEMBL1568546 CHEMBL1556150 CHEMBL534338 CHEMBL1333381 CHEMBL1556594 CHEMBL1573836 CHEMBL1464202 CHEMBL1568758 CHEMBL1568978 CHEMBL602160 CHEMBL1555853 CHEMBL1516857 CHEMBL1602613 CHEMBL604309 CHEMBL1400292 CHEMBL1556505 CHEMBL1313258 CHEMBL1343885 CHEMBL1346923 CHEMBL1570841 CHEMBL1329630 CHEMBL1485774 CHEMBL1373869 CHEMBL1363697 CHEMBL1309601 CHEMBL1490192 CHEMBL1347072 CHEMBL1565251 CHEMBL1531124 CHEMBL1402982 CHEMBL1871856 CHEMBL1339554 CHEMBL1432340 CHEMBL1432269 CHEMBL1329561 CHEMBL1875227 CHEMBL1331915 CHEMBL1301917 CHEMBL1431846 CHEMBL1339251 CHEMBL1372655 CHEMBL1424630 CHEMBL1608136 CHEMBL1706984 CHEMBL1378473 CHEMBL1460229 CHEMBL1559203 CHEMBL1736266 CHEMBL1360790 CHEMBL1881526 CHEMBL1477153 CHEMBL1528386 CHEMBL1426509 CHEMBL1584151 CHEMBL1420679 CHEMBL1490379 CHEMBL1353373 CHEMBL1448661 CHEMBL1428080 CHEMBL1324803 CHEMBL1533827 CHEMBL1312834 CHEMBL1366357 CHEMBL1544012 CHEMBL1525581 CHEMBL1466145 CHEMBL499925 CHEMBL263464 CHEMBL268828 CHEMBL386533 CHEMBL386790 CHEMBL412043 CHEMBL406741 CHEMBL437228 CHEMBL437993 CHEMBL441178 CHEMBL438458
179 . 1 7 6 0.08 N(-C)-C(-C)-C-C-C
#   query=CHEMBL250547 num hits=100 minimum score=0.85 
#  Using CHEMBL250547 CHEMBL249689 CHEMBL249084 CHEMBL250342 CHEMBL249286 CHEMBL250545 CHEMBL249487 CHEMBL248903 CHEMBL248904 CHEMBL248905 CHEMBL249079 CHEMBL250138 CHEMBL249727 CHEMBL400479 CHEMBL251305 CHEMBL249935 CHEMBL398318 CHEMBL249078 CHEMBL248714 CHEMBL249690 CHEMBL247736 CHEMBL248142 CHEMBL247737 CHEMBL392624 CHEMBL392625 CHEMBL248143 CHEMBL247939 CHEMBL247940 CHEMBL248349 CHEMBL392418 CHEMBL403345 CHEMBL250717 CHEMBL245279 CHEMBL391345 CHEMBL402715 CHEMBL245281 CHEMBL393874 CHEMBL394082 CHEMBL245487 CHEMBL245488 CHEMBL392018 CHEMBL250330 CHEMBL401265 CHEMBL249692 CHEMBL249898 CHEMBL539414 CHEMBL251743 CHEMBL251536 CHEMBL249693 CHEMBL392230 CHEMBL399019 CHEMBL398817 CHEMBL250515 CHEMBL250738 CHEMBL246092 CHEMBL251535 CHEMBL248709 CHEMBL400333 CHEMBL251329 CHEMBL251139 CHEMBL251129 CHEMBL1356152 CHEMBL1590414 CHEMBL1397503 CHEMBL1709135 CHEMBL1734480 CHEMBL344583 CHEMBL1705327 CHEMBL394317 CHEMBL394318 CHEMBL240194 CHEMBL1709839 CHEMBL1711419 CHEMBL162790 CHEMBL1358491 CHEMBL1395811 CHEMBL1399936 CHEMBL1702938 CHEMBL1698586 CHEMBL1705182 CHEMBL1437527 CHEMBL1714298 CHEMBL1730242 CHEMBL1396296 CHEMBL1395314 CHEMBL1395449 CHEMBL1709290 CHEMBL266880 CHEMBL415777 CHEMBL414522 CHEMBL436898 CHEMBL437607 CHEMBL1207498 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL438542 CHEMBL414770 CHEMBL412044
180 . 1 6 5 0.08 c(-C)(:c:c):c:c
#   query=CHEMBL1479679 num hits=23 minimum score=0.80 
#  Using CHEMBL1479679 CHEMBL1333382 CHEMBL1437584 CHEMBL1601350 CHEMBL1398008 CHEMBL1612903 CHEMBL1316483 CHEMBL1568754 CHEMBL1436972 CHEMBL1611932 CHEMBL410433 CHEMBL1436447 CHEMBL34940 CHEMBL598141 CHEMBL1302494 CHEMBL284809 CHEMBL1488040 CHEMBL1432937 CHEMBL1361174 CHEMBL1470317 CHEMBL1553483 CHEMBL1345975 CHEMBL411258
181 . 1 15 17 0.23 n1:c2:c:c:c:c:c:2:o:c:1-c1:c:c:c:c:c:1
#   query=CHEMBL1531250 num hits=100 minimum score=0.83 
#  Using CHEMBL1531250 CHEMBL186873 CHEMBL478775 CHEMBL275097 CHEMBL206497 CHEMBL1330951 CHEMBL11943 CHEMBL206717 CHEMBL473329 CHEMBL515559 CHEMBL1209678 CHEMBL516695 CHEMBL473335 CHEMBL187892 CHEMBL448891 CHEMBL465823 CHEMBL320397 CHEMBL516562 CHEMBL215264 CHEMBL487387 CHEMBL215382 CHEMBL217319 CHEMBL217322 CHEMBL473537 CHEMBL215533 CHEMBL522746 CHEMBL215115 CHEMBL1209607 CHEMBL191133 CHEMBL214934 CHEMBL1201306 CHEMBL73846 CHEMBL215037 CHEMBL11697 CHEMBL214933 CHEMBL453544 CHEMBL215466 CHEMBL1417461 CHEMBL611481 CHEMBL468974 CHEMBL475059 CHEMBL510812 CHEMBL1556795 CHEMBL463527 CHEMBL462956 CHEMBL473544 CHEMBL163257 CHEMBL363210 CHEMBL575101 CHEMBL351903 CHEMBL473545 CHEMBL519380 CHEMBL163200 CHEMBL514015 CHEMBL350936 CHEMBL514625 CHEMBL516374 CHEMBL468804 CHEMBL163197 CHEMBL457373 CHEMBL611749 CHEMBL1080836 CHEMBL351597 CHEMBL463528 CHEMBL1314982 CHEMBL351886 CHEMBL203883 CHEMBL427583 CHEMBL358914 CHEMBL205317 CHEMBL1444787 CHEMBL162373 CHEMBL163464 CHEMBL1080297 CHEMBL573174 CHEMBL1080838 CHEMBL532583 CHEMBL351820 CHEMBL215366 CHEMBL165903 CHEMBL480663 CHEMBL162153 CHEMBL433532 CHEMBL162806 CHEMBL163370 CHEMBL1080296 CHEMBL216040 CHEMBL1080839 CHEMBL350075 CHEMBL153077 CHEMBL473746 CHEMBL163084 CHEMBL306962 CHEMBL153440 CHEMBL465824 CHEMBL513084 CHEMBL77608 CHEMBL1270255 CHEMBL449980 CHEMBL510729
182 . 1 13 13 0.29 N(-C)(-C-C)-C-C-c1:c:c:c:c(-O):c:1
#   query=CHEMBL83218 num hits=19 minimum score=0.81 
#  Using CHEMBL83218 CHEMBL83958 CHEMBL309737 CHEMBL80007 CHEMBL81167 CHEMBL79769 CHEMBL79756 CHEMBL83992 CHEMBL79593 CHEMBL310632 CHEMBL419478 CHEMBL79285 CHEMBL83938 CHEMBL310095 CHEMBL312401 CHEMBL81983 CHEMBL83781 CHEMBL366983 CHEMBL309918
183 . 1 15 16 0.09 N1(-C-C)-C-C-C(-C-c2:c:c:c:c:c:2)-C-C-1
#   query=CHEMBL1387840 num hits=100 minimum score=0.90 
#  Using CHEMBL1387840 CHEMBL1721611 CHEMBL1444710 CHEMBL1311581 CHEMBL1544666 CHEMBL1701419 CHEMBL1485468 CHEMBL1377390 CHEMBL1585471 CHEMBL1551877 CHEMBL1711463 CHEMBL1881215 CHEMBL1495581 CHEMBL1881340 CHEMBL1723300 CHEMBL1735953 CHEMBL1368464 CHEMBL1712259 CHEMBL1538126 CHEMBL1502581 CHEMBL1699218 CHEMBL1732476 CHEMBL1356563 CHEMBL1473304 CHEMBL1335421 CHEMBL1899971 CHEMBL1477835 CHEMBL1422989 CHEMBL1718686 CHEMBL1377640 CHEMBL1559791 CHEMBL1893510 CHEMBL1379273 CHEMBL1597670 CHEMBL1505074 CHEMBL1516513 CHEMBL1903352 CHEMBL1906045 CHEMBL1498346 CHEMBL1716330 CHEMBL1736818 CHEMBL1425775 CHEMBL1588438 CHEMBL1523073 CHEMBL1574117 CHEMBL1875477 CHEMBL1543537 CHEMBL1715762 CHEMBL1701223 CHEMBL1729935 CHEMBL1496711 CHEMBL1383494 CHEMBL1735643 CHEMBL1883344 CHEMBL1897276 CHEMBL1362532 CHEMBL1894404 CHEMBL1870922 CHEMBL1592628 CHEMBL1897293 CHEMBL1456935 CHEMBL1726058 CHEMBL1701997 CHEMBL1354695 CHEMBL1717759 CHEMBL1716007 CHEMBL1339248 CHEMBL1324323 CHEMBL1400737 CHEMBL1730282 CHEMBL1387538 CHEMBL1725234 CHEMBL1869083 CHEMBL1721553 CHEMBL1884714 CHEMBL1370558 CHEMBL1885939 CHEMBL1396972 CHEMBL1730366 CHEMBL1866804 CHEMBL1874071 CHEMBL1491224 CHEMBL1736189 CHEMBL1319790 CHEMBL1591759 CHEMBL1459810 CHEMBL1872166 CHEMBL1332502 CHEMBL1387613 CHEMBL1515244 CHEMBL1475249 CHEMBL1871735 CHEMBL1533926 CHEMBL1421329 CHEMBL1354830 CHEMBL1495118 CHEMBL1552174 CHEMBL1723935 CHEMBL1589135 CHEMBL1417279
184 . 1 19 19 0.25 S(-N-C)(-c1:c(-C(-N(-C-C)-C-C)=O):c(-C):n:c:1-C)(=O)=O
#   query=CHEMBL1205265 num hits=16 minimum score=0.80 
#  Using CHEMBL72021 CHEMBL1205265 CHEMBL306281 CHEMBL307687 CHEMBL70596 CHEMBL1205242 CHEMBL73579 CHEMBL1205271 CHEMBL76189 CHEMBL72106 CHEMBL1205266 CHEMBL73337 CHEMBL421116 CHEMBL73100 CHEMBL308548 CHEMBL308156
185 . 1 22 22 0.16 Cl-c1:c:c(-C(-N-C-C)=O):c:c:c:1-N-C(-C(-O)(-C)-C(-F)(-F)-F)=O
#   query=CHEMBL1401542 num hits=3 minimum score=0.81 
#  Using CHEMBL1401542 CHEMBL1406948 CHEMBL1592887
186 . 1 21 23 0.22 O(-C)-c1:c:c:c(-N-c2:n:c:c:c(-c3:c:c:c:c:c:3):n:2):c:c:1
#   query=CHEMBL469873 num hits=66 minimum score=0.80 
#  Using CHEMBL469873 CHEMBL470694 CHEMBL19344 CHEMBL19068 CHEMBL298285 CHEMBL173039 CHEMBL347351 CHEMBL44877 CHEMBL155707 CHEMBL155870 CHEMBL256448 CHEMBL451723 CHEMBL422186 CHEMBL19844 CHEMBL512542 CHEMBL534720 CHEMBL160919 CHEMBL453038 CHEMBL463514 CHEMBL214426 CHEMBL1873441 CHEMBL459909 CHEMBL122757 CHEMBL1078444 CHEMBL215029 CHEMBL367394 CHEMBL174984 CHEMBL440709 CHEMBL333438 CHEMBL212389 CHEMBL54051 CHEMBL1467614 CHEMBL451988 CHEMBL49995 CHEMBL122990 CHEMBL235212 CHEMBL453292 CHEMBL451987 CHEMBL121964 CHEMBL1467387 CHEMBL120278 CHEMBL251624 CHEMBL379930 CHEMBL354234 CHEMBL1407 CHEMBL251625 CHEMBL451722 CHEMBL452500 CHEMBL212388 CHEMBL123596 CHEMBL453293 CHEMBL157948 CHEMBL512940 CHEMBL308351 CHEMBL37986 CHEMBL452762 CHEMBL510364 CHEMBL507843 CHEMBL114853 CHEMBL594798 CHEMBL165787 CHEMBL349696 CHEMBL215370 CHEMBL1187350 CHEMBL1375576 CHEMBL350850
187 . 1 18 19 0.51 N(-C-C-c1:c:c:c:c:c:1)-C-C-c1:c:c:c:c(-O):c:1
#   query=CHEMBL1683389 num hits=57 minimum score=0.80 
#  Using CHEMBL1683389 CHEMBL1683380 CHEMBL1683390 CHEMBL1683392 CHEMBL1683382 CHEMBL1683391 CHEMBL1683383 CHEMBL1683393 CHEMBL1683385 CHEMBL1683381 CHEMBL1683388 CHEMBL1683394 CHEMBL1683386 CHEMBL1683395 CHEMBL1683387 CHEMBL1683400 CHEMBL1683402 CHEMBL1681805 CHEMBL1683384 CHEMBL1683401 CHEMBL1683396 CHEMBL1683398 CHEMBL1683399 CHEMBL1683397 CHEMBL1800880 CHEMBL1683403 CHEMBL1683352 CHEMBL1683357 CHEMBL1683356 CHEMBL1683358 CHEMBL1683359 CHEMBL1683360 CHEMBL1683353 CHEMBL1683365 CHEMBL1683355 CHEMBL1800884 CHEMBL1683364 CHEMBL1683362 CHEMBL1683369 CHEMBL1683368 CHEMBL1683373 CHEMBL1683371 CHEMBL1683374 CHEMBL1683367 CHEMBL1683372 CHEMBL1683366 CHEMBL1683377 CHEMBL1683363 CHEMBL1800879 CHEMBL1683351 CHEMBL1800885 CHEMBL1800888 CHEMBL1683361 CHEMBL1683370 CHEMBL1800883 CHEMBL1800887 CHEMBL1683354
188 . 1 20 21 0.43 N(-C-C)(-C-C)-C-c1:c:c(-C(-O)=O):c(:n2:c:c:c:c:c:2:1)=O
#   query=CHEMBL287438 num hits=10 minimum score=0.80 
#  Using CHEMBL287438 CHEMBL26308 CHEMBL26531 CHEMBL26312 CHEMBL44993 CHEMBL25787 CHEMBL284423 CHEMBL26885 CHEMBL1651881 CHEMBL25750
189 . 1 14 13 0.04 N(-C-C(-N)-C=O)-C(-C=C-C(-O-C)=O)=O
#   query=CHEMBL102702 num hits=26 minimum score=0.80 
#  Using CHEMBL102702 CHEMBL191747 CHEMBL193716 CHEMBL1761594 CHEMBL1761589 CHEMBL77968 CHEMBL194709 CHEMBL1761598 CHEMBL1761597 CHEMBL1761601 CHEMBL1642214 CHEMBL1761590 CHEMBL73263 CHEMBL61802 CHEMBL1287924 CHEMBL1761591 CHEMBL308044 CHEMBL1761592 CHEMBL475135 CHEMBL322446 CHEMBL102557 CHEMBL103174 CHEMBL195572 CHEMBL103062 CHEMBL73262 CHEMBL491081
190 . 1 18 19 0.27 O(-C)-c1:c:c(-C=C-c2:c:c:c:c:c:2):c:c:c:1-O-C
#   query=CHEMBL1862983 num hits=8 minimum score=0.80 
#  Using CHEMBL1862983 CHEMBL1863284 CHEMBL1863384 CHEMBL1863293 CHEMBL1863458 CHEMBL1862931 CHEMBL1862879 CHEMBL1862870
191 . 1 18 19 0.25 s1:c:c:c:c:1-C(-O)(-c1:c:c:c:c:c:1)-c(:c):c:n:c
#   query=CHEMBL1589902 num hits=100 minimum score=0.89 
#  Using CHEMBL1589902 CHEMBL1553591 CHEMBL1356149 CHEMBL1564565 CHEMBL1356741 CHEMBL1568995 CHEMBL1474476 CHEMBL1590357 CHEMBL1337155 CHEMBL1317654 CHEMBL1398024 CHEMBL1372005 CHEMBL1556702 CHEMBL1606131 CHEMBL1599851 CHEMBL1483489 CHEMBL1474447 CHEMBL1493679 CHEMBL1448727 CHEMBL1397447 CHEMBL1424820 CHEMBL1345259 CHEMBL1327181 CHEMBL1314510 CHEMBL1316638 CHEMBL1526224 CHEMBL1318858 CHEMBL1323982 CHEMBL1357576 CHEMBL1557904 CHEMBL1436963 CHEMBL1434951 CHEMBL1488425 CHEMBL1474794 CHEMBL1399777 CHEMBL1316985 CHEMBL1548525 CHEMBL1378264 CHEMBL1474038 CHEMBL1433597 CHEMBL1477936 CHEMBL1450737 CHEMBL1458615 CHEMBL1316175 CHEMBL1612373 CHEMBL1544222 CHEMBL1503220 CHEMBL1533675 CHEMBL1357374 CHEMBL1398918 CHEMBL1317127 CHEMBL1594768 CHEMBL1565930 CHEMBL1598367 CHEMBL1401213 CHEMBL1357209 CHEMBL1300146 CHEMBL1475286 CHEMBL1551736 CHEMBL1473936 CHEMBL1560060 CHEMBL1523514 CHEMBL1513749 CHEMBL1610816 CHEMBL1490318 CHEMBL1527227 CHEMBL1331186 CHEMBL1318539 CHEMBL1310088 CHEMBL1521153 CHEMBL1341391 CHEMBL1593403 CHEMBL1321234 CHEMBL1389040 CHEMBL1553866 CHEMBL1433794 CHEMBL1473373 CHEMBL1387363 CHEMBL1485548 CHEMBL1354920 CHEMBL1376442 CHEMBL1434345 CHEMBL1513661 CHEMBL1306779 CHEMBL1552796 CHEMBL1430566 CHEMBL1357242 CHEMBL1553029 CHEMBL1492156 CHEMBL1439296 CHEMBL1529544 CHEMBL1495057 CHEMBL1360374 CHEMBL1517857 CHEMBL1317596 CHEMBL1355616 CHEMBL1475007 CHEMBL1558579 CHEMBL1436911 CHEMBL1379727
192 . 1 20 22 1.49 S1-c2:c:c:c:c:c:2-C(-N(-C-C)-c2:c:c(-C=O):c:c:c-1:2)=O
#   query=CHEMBL131286 num hits=20 minimum score=0.80 
#  Using CHEMBL131286 CHEMBL130831 CHEMBL337002 CHEMBL340599 CHEMBL340542 CHEMBL128292 CHEMBL131318 CHEMBL445124 CHEMBL132009 CHEMBL129684 CHEMBL340929 CHEMBL466450 CHEMBL467067 CHEMBL512430 CHEMBL511397 CHEMBL1812978 CHEMBL410710 CHEMBL240913 CHEMBL241340 CHEMBL1812976
193 . 1 13 14 0.27 n1(-C):c:c(-C=C-C):c2:c:c:c:c:c:1:2
#   query=CHEMBL117020 num hits=100 minimum score=0.91 
#  Using CHEMBL117020 CHEMBL117890 CHEMBL323835 CHEMBL324074 CHEMBL1315946 CHEMBL1600280 CHEMBL1403878 CHEMBL428303 CHEMBL266272 CHEMBL8530 CHEMBL1511665 CHEMBL266593 CHEMBL130670 CHEMBL8716 CHEMBL1466256 CHEMBL133265 CHEMBL8851 CHEMBL8864 CHEMBL132622 CHEMBL282534 CHEMBL282621 CHEMBL109658 CHEMBL1205537 CHEMBL283005 CHEMBL406975 CHEMBL354225 CHEMBL28740 CHEMBL1200672 CHEMBL1201204 CHEMBL89198 CHEMBL417786 CHEMBL415921 CHEMBL1341590 CHEMBL431225 CHEMBL8502 CHEMBL263250 CHEMBL313205 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL139453 CHEMBL452819 CHEMBL459041 CHEMBL409210 CHEMBL406900 CHEMBL1709839 CHEMBL1711419 CHEMBL48208 CHEMBL241293 CHEMBL1397503 CHEMBL1688834 CHEMBL1709135 CHEMBL1734480 CHEMBL49789 CHEMBL330059 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL268814 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL409046 CHEMBL414466 CHEMBL415777
194 . 1 4 3 0.10 c(:c):c:c
#   query=CHEMBL48083 num hits=2 minimum score=0.82 
#  Using CHEMBL48083 CHEMBL45780
195 . 1 8 8 0.05 O(-C)-c1:c:c:c:c:c:1
#   query=CHEMBL1383719 num hits=100 minimum score=0.81 
#  Using CHEMBL1383719 CHEMBL1503468 CHEMBL1393465 CHEMBL1701017 CHEMBL1353549 CHEMBL1502678 CHEMBL1506144 CHEMBL1608034 CHEMBL1429466 CHEMBL1541633 CHEMBL1299946 CHEMBL1560143 CHEMBL1330821 CHEMBL1379127 CHEMBL1309201 CHEMBL1561263 CHEMBL1878093 CHEMBL1395638 CHEMBL1517239 CHEMBL1423628 CHEMBL1446200 CHEMBL1464637 CHEMBL1535657 CHEMBL1382589 CHEMBL1342286 CHEMBL1901185 CHEMBL1741987 CHEMBL1611766 CHEMBL1373074 CHEMBL1556361 CHEMBL1446885 CHEMBL1568117 CHEMBL1335412 CHEMBL1333015 CHEMBL1443810 CHEMBL1378474 CHEMBL1303483 CHEMBL1444033 CHEMBL1588377 CHEMBL1450089 CHEMBL1600131 CHEMBL1563315 CHEMBL1404847 CHEMBL1439601 CHEMBL1309558 CHEMBL1308912 CHEMBL1610306 CHEMBL1455052 CHEMBL1538770 CHEMBL1387914 CHEMBL1529735 CHEMBL1452179 CHEMBL1339267 CHEMBL1504064 CHEMBL1445660 CHEMBL1572198 CHEMBL1575087 CHEMBL1387364 CHEMBL1565636 CHEMBL1387338 CHEMBL1408486 CHEMBL1418014 CHEMBL1464889 CHEMBL1458747 CHEMBL609171 CHEMBL1187863 CHEMBL1187512 CHEMBL498890 CHEMBL499474 CHEMBL1077165 CHEMBL1187552 CHEMBL1187355 CHEMBL504478 CHEMBL507246 CHEMBL1269163 CHEMBL1360944 CHEMBL1610129 CHEMBL1581740 CHEMBL1688834 CHEMBL1630366 CHEMBL1630368 CHEMBL1630369 CHEMBL1630367 CHEMBL376524 CHEMBL467872 CHEMBL524689 CHEMBL525264 CHEMBL508136 CHEMBL268154 CHEMBL500136 CHEMBL1288711 CHEMBL1697757 CHEMBL1868687 CHEMBL502056 CHEMBL1185421 CHEMBL265312 CHEMBL302129 CHEMBL347064 CHEMBL384108 CHEMBL449226
196 . 1 5 4 0.14 c(-C)(:c):c:c
#   query=CHEMBL30415 num hits=2 minimum score=0.85 
#  Using CHEMBL30415 CHEMBL73653
197 . 1 25 25 0.03 N(-C(-C-C(-O)=O)-C(-C-O-C(-C-C-c1:c:c:c:c:c:1)=O)=O)-C(-O-C-C)=O
#   query=CHEMBL1317948 num hits=5 minimum score=0.81 
#  Using CHEMBL1317948 CHEMBL1315586 CHEMBL1495445 CHEMBL1515689 CHEMBL1529158
198 . 1 20 21 0.10 Cl-c1:c:n:c(-S-C-c2:c:c:c:c:c:2):n:c:1-C(-N-C-C)=O
#   query=CHEMBL388030 num hits=13 minimum score=0.82 
#  Using CHEMBL388030 CHEMBL234297 CHEMBL388029 CHEMBL388031 CHEMBL234296 CHEMBL234514 CHEMBL234512 CHEMBL233886 CHEMBL234513 CHEMBL234096 CHEMBL234720 CHEMBL233887 CHEMBL232237
199 . 1 28 30 0.64 O=C(-N-c1:c:c:c:n:c:1-N-C-C1-C-C-C(-c2:c:c:c:c:c:2)-C-C-1)-C-C(-F)(-F)-F
#   query=CHEMBL1224219 num hits=13 minimum score=0.84 
#  Using CHEMBL1224219 CHEMBL1224220 CHEMBL1223878 CHEMBL1224218 CHEMBL1224223 CHEMBL1224147 CHEMBL1224222 CHEMBL1224221 CHEMBL1221438 CHEMBL1224146 CHEMBL1224294 CHEMBL1224293 CHEMBL1224292
200 . 1 21 23 0.26 O(-C-c1:n:c(:c2:c:c:c:n:c:2:n:1)=O)-C-C-c1:c:c:c:c:c:1
## Total: 200/167.5s (1.2/s) Complete: 198/107.5s (1.8/s) Incomplete: 0/0.0s Fail: 2 Kill: 0
#   query=CHEMBL1382003 num hits=100 minimum score=0.90 
#  Using CHEMBL1382003 CHEMBL361399 CHEMBL182890 CHEMBL360924 CHEMBL183571 CHEMBL367581 CHEMBL367352 CHEMBL182587 CHEMBL183883 CHEMBL362261 CHEMBL180596 CHEMBL182337 CHEMBL362471 CHEMBL179945 CHEMBL183771 CHEMBL183201 CHEMBL180642 CHEMBL180595 CHEMBL183661 CHEMBL361605 CHEMBL426609 CHEMBL425170 CHEMBL361790 CHEMBL183605 CHEMBL181103 CHEMBL360152 CHEMBL360314 CHEMBL183223 CHEMBL359960 CHEMBL360282 CHEMBL182685 CHEMBL361982 CHEMBL362479 CHEMBL1467317 CHEMBL1374573 CHEMBL1492622 CHEMBL1405054 CHEMBL1584975 CHEMBL183659 CHEMBL1464595 CHEMBL266880 CHEMBL415777 CHEMBL414522 CHEMBL436898 CHEMBL437607 CHEMBL1207498 CHEMBL524689 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL414770 CHEMBL412044 CHEMBL508136 CHEMBL386908 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL415378 CHEMBL500136 CHEMBL413822 CHEMBL407705 CHEMBL386208 CHEMBL406224 CHEMBL406174 CHEMBL411198 CHEMBL413217 CHEMBL1288711 CHEMBL181185 CHEMBL1521305 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500
201 . 1 5 4 0.11 c(-C)(:c):c:c
#   query=CHEMBL181548 num hits=100 minimum score=0.90 
#  Using CHEMBL181548 CHEMBL362437 CHEMBL361099 CHEMBL182595 CHEMBL181684 CHEMBL360905 CHEMBL367371 CHEMBL182165 CHEMBL181812 CHEMBL184930 CHEMBL184850 CHEMBL185055 CHEMBL181860 CHEMBL183148 CHEMBL367583 CHEMBL407168 CHEMBL180142 CHEMBL182700 CHEMBL362697 CHEMBL183068 CHEMBL181536 CHEMBL362203 CHEMBL361782 CHEMBL185570 CHEMBL182814 CHEMBL181751 CHEMBL185292 CHEMBL182915 CHEMBL185393 CHEMBL184694 CHEMBL182567 CHEMBL361314 CHEMBL359784 CHEMBL187039 CHEMBL183845 CHEMBL360851 CHEMBL309138 CHEMBL366155 CHEMBL444614 CHEMBL189821 CHEMBL188566 CHEMBL365841 CHEMBL363269 CHEMBL364214 CHEMBL364168 CHEMBL184740 CHEMBL62533 CHEMBL303593 CHEMBL1365566 CHEMBL290762 CHEMBL330954 CHEMBL333903 CHEMBL65724 CHEMBL1516680 CHEMBL1512215 CHEMBL364987 CHEMBL1514662 CHEMBL1320066 CHEMBL1867365 CHEMBL1472790 CHEMBL1872696 CHEMBL185705 CHEMBL65078 CHEMBL1897383 CHEMBL188844 CHEMBL362305 CHEMBL305092 CHEMBL122774 CHEMBL1893501 CHEMBL292764 CHEMBL1881186 CHEMBL332369 CHEMBL1894219 CHEMBL185858 CHEMBL186033 CHEMBL366096 CHEMBL1555395 CHEMBL121116 CHEMBL1504302 CHEMBL1287877 CHEMBL1386757 CHEMBL65195 CHEMBL122988 CHEMBL121614 CHEMBL332605 CHEMBL1433951 CHEMBL331539 CHEMBL1542223 CHEMBL1547315 CHEMBL186592 CHEMBL334239 CHEMBL1378091 CHEMBL1485781 CHEMBL1888675 CHEMBL1876810 CHEMBL361509 CHEMBL1416957 CHEMBL332288 CHEMBL263492 CHEMBL1487086
202 . 1 20 21 0.84 N(-c1:n2:n:c(-C):c(-c:c:c:c):c:2:n:c(-C):c:1)(-C-C)-C-C
#   query=CHEMBL285948 num hits=100 minimum score=0.86 
#  Using CHEMBL285948 CHEMBL407310 CHEMBL287701 CHEMBL431702 CHEMBL285042 CHEMBL304327 CHEMBL285264 CHEMBL284329 CHEMBL286637 CHEMBL433497 CHEMBL313289 CHEMBL35553 CHEMBL284947 CHEMBL68317 CHEMBL32889 CHEMBL34544 CHEMBL89794 CHEMBL166604 CHEMBL166774 CHEMBL305228 CHEMBL444047 CHEMBL284136 CHEMBL35373 CHEMBL35860 CHEMBL35301 CHEMBL166936 CHEMBL286361 CHEMBL412810 CHEMBL34661 CHEMBL34019 CHEMBL312890 CHEMBL167005 CHEMBL120610 CHEMBL28742 CHEMBL73225 CHEMBL422772 CHEMBL418939 CHEMBL308649 CHEMBL85771 CHEMBL21145 CHEMBL87919 CHEMBL287220 CHEMBL68793 CHEMBL35980 CHEMBL87991 CHEMBL85294 CHEMBL304108 CHEMBL33647 CHEMBL87476 CHEMBL315174 CHEMBL223824 CHEMBL303625 CHEMBL84734 CHEMBL35642 CHEMBL308694 CHEMBL312930 CHEMBL262387 CHEMBL443792 CHEMBL432566 CHEMBL303151 CHEMBL315306 CHEMBL285417 CHEMBL87408 CHEMBL287635 CHEMBL294331 CHEMBL286531 CHEMBL103013 CHEMBL433136 CHEMBL419494 CHEMBL316433 CHEMBL304153 CHEMBL87592 CHEMBL432666 CHEMBL315177 CHEMBL315300 CHEMBL431762 CHEMBL289473 CHEMBL87142 CHEMBL421488 CHEMBL313520 CHEMBL285354 CHEMBL308271 CHEMBL1206793 CHEMBL302585 CHEMBL405765 CHEMBL85915 CHEMBL311499 CHEMBL82606 CHEMBL315639 CHEMBL305125 CHEMBL291814 CHEMBL409292 CHEMBL68086 CHEMBL431304 CHEMBL304411 CHEMBL262503 CHEMBL316147 CHEMBL34089 CHEMBL314944 CHEMBL314008
203 . 1 29 29 12.81 N1(-C-c(:c):c:c)-C(-C-c(:c:c):c:c)-C(-O)-C(-O)-C(-N(-C-C)-C-1=O)-C-c(:c:c):c:c
#   query=CHEMBL601651 num hits=35 minimum score=0.83 
#  Using CHEMBL601651 CHEMBL598070 CHEMBL600196 CHEMBL600019 CHEMBL589276 CHEMBL601653 CHEMBL602269 CHEMBL601652 CHEMBL604130 CHEMBL589521 CHEMBL600805 CHEMBL602474 CHEMBL601650 CHEMBL599996 CHEMBL603701 CHEMBL600197 CHEMBL606212 CHEMBL601424 CHEMBL598339 CHEMBL602268 CHEMBL602906 CHEMBL606421 CHEMBL602887 CHEMBL600018 CHEMBL599995 CHEMBL600017 CHEMBL600016 CHEMBL602888 CHEMBL605581 CHEMBL604330 CHEMBL611508 CHEMBL607137 CHEMBL603104 CHEMBL601217 CHEMBL600409
204 . 1 17 18 0.29 N(-c1:c(:o:c2:c:c:c:c:c:2:c:1-C)=O)(-C-C)-C-C
#   query=CHEMBL547978 num hits=17 minimum score=0.80 
#  Using CHEMBL547978 CHEMBL528237 CHEMBL588246 CHEMBL535335 CHEMBL587186 CHEMBL532272 CHEMBL532190 CHEMBL530327 CHEMBL580228 CHEMBL525696 CHEMBL580929 CHEMBL531968 CHEMBL587939 CHEMBL528255 CHEMBL527283 CHEMBL535768 CHEMBL535555
205 . 1 15 16 0.13 O=C(-N-c1:c:c:c:c:c:1)-c1:c:c:c:c:c:1
#   query=CHEMBL364519 num hits=100 minimum score=0.82 
#  Using CHEMBL364519 CHEMBL371366 CHEMBL362964 CHEMBL31687 CHEMBL193409 CHEMBL371365 CHEMBL271619 CHEMBL311423 CHEMBL194011 CHEMBL424370 CHEMBL193715 CHEMBL272665 CHEMBL437720 CHEMBL448998 CHEMBL577745 CHEMBL343582 CHEMBL58617 CHEMBL577747 CHEMBL1671883 CHEMBL408734 CHEMBL98788 CHEMBL420229 CHEMBL66245 CHEMBL195638 CHEMBL570634 CHEMBL406183 CHEMBL589468 CHEMBL602852 CHEMBL602652 CHEMBL1615933 CHEMBL501261 CHEMBL602653 CHEMBL602853 CHEMBL388409 CHEMBL171051 CHEMBL602299 CHEMBL438389 CHEMBL295073 CHEMBL191794 CHEMBL602654 CHEMBL1688441 CHEMBL1688442 CHEMBL589516 CHEMBL407117 CHEMBL557188 CHEMBL375137 CHEMBL1673379 CHEMBL219236 CHEMBL413565 CHEMBL275710 CHEMBL88570 CHEMBL406030 CHEMBL374717 CHEMBL1897916 CHEMBL589517 CHEMBL1208991 CHEMBL406886 CHEMBL262977 CHEMBL437477 CHEMBL375443 CHEMBL269086 CHEMBL41875 CHEMBL376905 CHEMBL214456 CHEMBL374494 CHEMBL374575 CHEMBL412031 CHEMBL405647 CHEMBL413916 CHEMBL425289 CHEMBL59355 CHEMBL62201 CHEMBL507340 CHEMBL219386 CHEMBL435921 CHEMBL292493 CHEMBL374120 CHEMBL59780 CHEMBL415150 CHEMBL602651 CHEMBL412008 CHEMBL413840 CHEMBL412927 CHEMBL374694 CHEMBL415216 CHEMBL41547 CHEMBL558832 CHEMBL374542 CHEMBL373600 CHEMBL58841 CHEMBL291795 CHEMBL1255988 CHEMBL84830 CHEMBL410692 CHEMBL375982 CHEMBL1076987 CHEMBL293241 CHEMBL291589 CHEMBL1673381 CHEMBL116851
206 . 1 14 13 0.41 N(-C-C-c(:c):c:c:c:c)-C-C-N-C-C
#   query=CHEMBL523963 num hits=100 minimum score=0.80 
#  Using CHEMBL523963 CHEMBL522957 CHEMBL489288 CHEMBL489289 CHEMBL490489 CHEMBL490877 CHEMBL490885 CHEMBL490290 CHEMBL491278 CHEMBL521579 CHEMBL522443 CHEMBL522975 CHEMBL489884 CHEMBL489303 CHEMBL490484 CHEMBL524093 CHEMBL522927 CHEMBL491086 CHEMBL493427 CHEMBL490291 CHEMBL489478 CHEMBL489485 CHEMBL524139 CHEMBL491468 CHEMBL522786 CHEMBL1538507 CHEMBL490681 CHEMBL451281 CHEMBL490675 CHEMBL489284 CHEMBL521649 CHEMBL114853 CHEMBL490082 CHEMBL493016 CHEMBL163197 CHEMBL489685 CHEMBL453293 CHEMBL1407 CHEMBL251625 CHEMBL451722 CHEMBL452500 CHEMBL515861 CHEMBL53483 CHEMBL470299 CHEMBL453024 CHEMBL465824 CHEMBL513084 CHEMBL251624 CHEMBL161942 CHEMBL154341 CHEMBL152096 CHEMBL215370 CHEMBL1187350 CHEMBL1360 CHEMBL1314232 CHEMBL348296 CHEMBL152865 CHEMBL486987 CHEMBL1570385 CHEMBL172163 CHEMBL539080 CHEMBL1164088 CHEMBL205855 CHEMBL1467387 CHEMBL235212 CHEMBL453292 CHEMBL451987 CHEMBL351016 CHEMBL214426 CHEMBL1164087 CHEMBL1270255 CHEMBL163257 CHEMBL518908 CHEMBL351597 CHEMBL204891 CHEMBL163200 CHEMBL350936 CHEMBL351886 CHEMBL351903 CHEMBL473746 CHEMBL463752 CHEMBL514015 CHEMBL289179 CHEMBL161924 CHEMBL473544 CHEMBL452763 CHEMBL455620 CHEMBL509109 CHEMBL512940 CHEMBL215029 CHEMBL264974 CHEMBL162373 CHEMBL163464 CHEMBL473545 CHEMBL543064 CHEMBL442717 CHEMBL1444787 CHEMBL611749 CHEMBL266528 CHEMBL190183
207 . 1 20 22 2.73 N1(-C)-C-C-c2:c:c(-O):c(-O):c:c:2-C-1-C-c1:c:c:c:c:c:1
#   query=CHEMBL407779 num hits=100 minimum score=0.86 
#  Using CHEMBL407779 CHEMBL263358 CHEMBL412513 CHEMBL262825 CHEMBL436683 CHEMBL410818 CHEMBL407681 CHEMBL216112 CHEMBL412472 CHEMBL439258 CHEMBL414468 CHEMBL407193 CHEMBL410799 CHEMBL263200 CHEMBL407615 CHEMBL437474 CHEMBL444903 CHEMBL425795 CHEMBL429381 CHEMBL415830 CHEMBL268852 CHEMBL439088 CHEMBL409206 CHEMBL405736 CHEMBL414469 CHEMBL406246 CHEMBL263488 CHEMBL411565 CHEMBL438018 CHEMBL407140 CHEMBL268095 CHEMBL263838 CHEMBL428456 CHEMBL412983 CHEMBL410798 CHEMBL413066 CHEMBL219799 CHEMBL406440 CHEMBL262309 CHEMBL437998 CHEMBL439697 CHEMBL406090 CHEMBL414344 CHEMBL412187 CHEMBL409361 CHEMBL406796 CHEMBL266652 CHEMBL409559 CHEMBL265556 CHEMBL414752 CHEMBL414249 CHEMBL437974 CHEMBL412568 CHEMBL414061 CHEMBL406337 CHEMBL412336 CHEMBL267622 CHEMBL438955 CHEMBL412749 CHEMBL268146 CHEMBL411808 CHEMBL411143 CHEMBL264012 CHEMBL412188 CHEMBL386971 CHEMBL386484 CHEMBL414899 CHEMBL266420 CHEMBL409043 CHEMBL268450 CHEMBL409044 CHEMBL414514 CHEMBL387499 CHEMBL266653 CHEMBL269516 CHEMBL435322 CHEMBL265886 CHEMBL435925 CHEMBL413698 CHEMBL269711 CHEMBL413688 CHEMBL442511 CHEMBL402671 CHEMBL386546 CHEMBL442308 CHEMBL219461 CHEMBL268813 CHEMBL411987 CHEMBL264089 CHEMBL438718 CHEMBL412500 CHEMBL266893 CHEMBL413388 CHEMBL264238 CHEMBL273567 CHEMBL434380 CHEMBL405273 CHEMBL268875 CHEMBL429527 CHEMBL265879
208 F -1 -1 -1 30.00 -
#   query=CHEMBL260907 num hits=100 minimum score=0.85 
#  Using CHEMBL260907 CHEMBL259776 CHEMBL406221 CHEMBL259407 CHEMBL261742 CHEMBL261231 CHEMBL260804 CHEMBL258785 CHEMBL260756 CHEMBL428781 CHEMBL259236 CHEMBL410043 CHEMBL258524 CHEMBL260705 CHEMBL259199 CHEMBL436700 CHEMBL258956 CHEMBL261572 CHEMBL260969 CHEMBL260022 CHEMBL260648 CHEMBL258995 CHEMBL405892 CHEMBL259626 CHEMBL407411 CHEMBL260970 CHEMBL259001 CHEMBL411442 CHEMBL261337 CHEMBL409156 CHEMBL407966 CHEMBL411868 CHEMBL260704 CHEMBL261232 CHEMBL407154 CHEMBL411104 CHEMBL260906 CHEMBL261100 CHEMBL410075 CHEMBL259408 CHEMBL260003 CHEMBL409107 CHEMBL409157 CHEMBL261149 CHEMBL260971 CHEMBL260249 CHEMBL260074 CHEMBL408717 CHEMBL261433 CHEMBL409358 CHEMBL261434 CHEMBL260023 CHEMBL260514 CHEMBL259619 CHEMBL411105 CHEMBL259625 CHEMBL261018 CHEMBL261187 CHEMBL260902 CHEMBL260073 CHEMBL260650 CHEMBL260076 CHEMBL260706 CHEMBL258525 CHEMBL260903 CHEMBL261654 CHEMBL259827 CHEMBL410042 CHEMBL261019 CHEMBL262589 CHEMBL260250 CHEMBL410722 CHEMBL261573 CHEMBL260029 CHEMBL410922 CHEMBL261099 CHEMBL261102 CHEMBL259415 CHEMBL261233 CHEMBL259414 CHEMBL260901 CHEMBL261151 CHEMBL261653 CHEMBL412153 CHEMBL261291 CHEMBL1607054 CHEMBL1343511 CHEMBL1427295 CHEMBL1351602 CHEMBL297342 CHEMBL1362536 CHEMBL1575295 CHEMBL585789 CHEMBL1363391 CHEMBL383346 CHEMBL231589 CHEMBL1589411 CHEMBL585050 CHEMBL194494 CHEMBL231587
209 . 1 21 23 1.46 O=c1:n(-c2:c:c:c:c:c:2):c(-C-N-C-C):n:c2:c:c:c:c:c:2:1
#   query=CHEMBL1364025 num hits=3 minimum score=0.84 
#  Using CHEMBL1364025 CHEMBL1878461 CHEMBL1391713
210 . 1 17 17 0.04 S(-c(:n:c):n:c:c)-C-C(-N-c1:n:o:c(-C):c:1)=O
#   query=CHEMBL1090993 num hits=100 minimum score=0.95 
#  Using CHEMBL1090993 CHEMBL1090991 CHEMBL1090994 CHEMBL1091323 CHEMBL1089289 CHEMBL1090998 CHEMBL1090992 CHEMBL1090999 CHEMBL1089288 CHEMBL1089293 CHEMBL1089294 CHEMBL1089282 CHEMBL1089292 CHEMBL1089281 CHEMBL1089286 CHEMBL1089291 CHEMBL1089296 CHEMBL1089283 CHEMBL1089280 CHEMBL1089608 CHEMBL1091047 CHEMBL1089287 CHEMBL1089284 CHEMBL1089285 CHEMBL1090021 CHEMBL1089290 CHEMBL1089609 CHEMBL1089279 CHEMBL1091331 CHEMBL1076796 CHEMBL1090995 CHEMBL1089275 CHEMBL1093955 CHEMBL1091330 CHEMBL1091340 CHEMBL1090996 CHEMBL1091333 CHEMBL1091332 CHEMBL1091327 CHEMBL1089277 CHEMBL1089278 CHEMBL1090986 CHEMBL1090997 CHEMBL1091329 CHEMBL1089276 CHEMBL1091325 CHEMBL1090987 CHEMBL1090989 CHEMBL1091328 CHEMBL1093960 CHEMBL1090988 CHEMBL1091326 CHEMBL1091324 CHEMBL1093959 CHEMBL1093953 CHEMBL1090372 CHEMBL1089273 CHEMBL1093954 CHEMBL1093961 CHEMBL1093949 CHEMBL1093956 CHEMBL1093952 CHEMBL1093957 CHEMBL1093958 CHEMBL1076795 CHEMBL1093948 CHEMBL1093950 CHEMBL1093951 CHEMBL1089274 CHEMBL1093946 CHEMBL1093945 CHEMBL367349 CHEMBL397622 CHEMBL1091339 CHEMBL236055 CHEMBL1091338 CHEMBL238408 CHEMBL1091337 CHEMBL397816 CHEMBL1091335 CHEMBL266880 CHEMBL415777 CHEMBL414522 CHEMBL436898 CHEMBL437607 CHEMBL1207498 CHEMBL524689 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL414770 CHEMBL412044 CHEMBL508136 CHEMBL386908 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL415378 CHEMBL500136
211 . 1 7 7 0.15 c1(-C):c:c:c:c:c:1
#   query=CHEMBL14683 num hits=3 minimum score=0.83 
#  Using CHEMBL14683 CHEMBL14801 CHEMBL14797
212 . 1 13 15 0.10 o1:c:c:n:c:1-C1-C2-C-C-N(-C-C-2)-C-1
#   query=CHEMBL340222 num hits=2 minimum score=0.86 
#  Using CHEMBL340222 CHEMBL121751
213 . 1 22 22 0.07 N(-C(-c1:c:c:c(-O-C-C-C-C-C-C):c:c:1)=O)-C(-C-C)-C-C-C
#   query=CHEMBL569319 num hits=100 minimum score=0.81 
#  Using CHEMBL569319 CHEMBL569679 CHEMBL569617 CHEMBL569053 CHEMBL569681 CHEMBL569884 CHEMBL568824 CHEMBL569764 CHEMBL569732 CHEMBL569781 CHEMBL569910 CHEMBL569909 CHEMBL566720 CHEMBL570423 CHEMBL569911 CHEMBL569127 CHEMBL569912 CHEMBL569913 CHEMBL569915 CHEMBL568250 CHEMBL565470 CHEMBL598998 CHEMBL570093 CHEMBL569629 CHEMBL570028 CHEMBL570045 CHEMBL569742 CHEMBL571929 CHEMBL570154 CHEMBL570128 CHEMBL567271 CHEMBL570151 CHEMBL570263 CHEMBL565409 CHEMBL569914 CHEMBL570256 CHEMBL571584 CHEMBL565836 CHEMBL567280 CHEMBL570238 CHEMBL567416 CHEMBL570153 CHEMBL565363 CHEMBL565974 CHEMBL567189 CHEMBL567883 CHEMBL570155 CHEMBL568059 CHEMBL571599 CHEMBL566520 CHEMBL567468 CHEMBL567915 CHEMBL567064 CHEMBL569988 CHEMBL567709 CHEMBL570242 CHEMBL570275 CHEMBL566745 CHEMBL570385 CHEMBL569995 CHEMBL570064 CHEMBL566599 CHEMBL570152 CHEMBL567740 CHEMBL570386 CHEMBL570289 CHEMBL570387 CHEMBL568211 CHEMBL567561 CHEMBL567133 CHEMBL566913 CHEMBL552921 CHEMBL591619 CHEMBL552971 CHEMBL555342 CHEMBL591593 CHEMBL592163 CHEMBL560748 CHEMBL562405 CHEMBL592531 CHEMBL591691 CHEMBL559340 CHEMBL557535 CHEMBL602294 CHEMBL599637 CHEMBL592810 CHEMBL596961 CHEMBL592671 CHEMBL552972 CHEMBL540672 CHEMBL592885 CHEMBL577844 CHEMBL592581 CHEMBL592577 CHEMBL590939 CHEMBL578076 CHEMBL591367 CHEMBL592535 CHEMBL599397 CHEMBL592650
214 . 1 28 29 0.67 N1(-C-C-N-C-C-1)-C(-C(-N-C(-c(:n:c-c1:c:c:c:c:c:1):c:c)=O)-C-C-C(-O)=O)=O
#   query=CHEMBL33240 num hits=5 minimum score=0.81 
#  Using CHEMBL33240 CHEMBL542633 CHEMBL538500 CHEMBL188289 CHEMBL553081
215 . 1 14 15 0.04 s1:c:c:c:c:1-C(-N-c1:c:c:c:c:c:1)=N
#   query=CHEMBL269660 num hits=22 minimum score=0.80 
#  Using CHEMBL269660 CHEMBL63202 CHEMBL31577 CHEMBL104714 CHEMBL292329 CHEMBL303898 CHEMBL63205 CHEMBL18496 CHEMBL13607 CHEMBL118257 CHEMBL322906 CHEMBL143795 CHEMBL145067 CHEMBL444338 CHEMBL147260 CHEMBL67793 CHEMBL63844 CHEMBL154745 CHEMBL326824 CHEMBL142322 CHEMBL80375 CHEMBL155896
216 . 1 12 13 0.12 O-C-C-n1:c2:c:c:n:c:c:2:n:c:1
#   query=CHEMBL319090 num hits=64 minimum score=0.80 
#  Using CHEMBL319090 CHEMBL1183812 CHEMBL103325 CHEMBL1179876 CHEMBL102793 CHEMBL1179857 CHEMBL99694 CHEMBL329756 CHEMBL1179780 CHEMBL1184042 CHEMBL102870 CHEMBL318014 CHEMBL1179859 CHEMBL102068 CHEMBL1179826 CHEMBL1183793 CHEMBL321586 CHEMBL1183864 CHEMBL103945 CHEMBL103361 CHEMBL98673 CHEMBL1179905 CHEMBL1179879 CHEMBL419536 CHEMBL1179761 CHEMBL99697 CHEMBL1185530 CHEMBL100873 CHEMBL100760 CHEMBL1179781 CHEMBL1179807 CHEMBL1179804 CHEMBL316875 CHEMBL103302 CHEMBL1183758 CHEMBL320591 CHEMBL1179875 CHEMBL1183841 CHEMBL103182 CHEMBL1179871 CHEMBL323550 CHEMBL320840 CHEMBL1183898 CHEMBL1183847 CHEMBL317015 CHEMBL1183760 CHEMBL420096 CHEMBL319486 CHEMBL318047 CHEMBL1185537 CHEMBL318969 CHEMBL103398 CHEMBL1183820 CHEMBL1198554 CHEMBL317328 CHEMBL1183808 CHEMBL1183775 CHEMBL1179882 CHEMBL317249 CHEMBL1183771 CHEMBL102904 CHEMBL1179861 CHEMBL100860 CHEMBL1179806
217 . 1 18 19 0.16 n1(-C-C(-N)=O):c(-C):c:c(-c2:c:c:c:c:c:2):c:c:1-C
#   query=CHEMBL1380450 num hits=100 minimum score=0.89 
#  Using CHEMBL1380450 CHEMBL1313908 CHEMBL1494369 CHEMBL1351567 CHEMBL1371356 CHEMBL1373371 CHEMBL1382597 CHEMBL1532686 CHEMBL1483841 CHEMBL1595952 CHEMBL1311691 CHEMBL1341253 CHEMBL1423564 CHEMBL1494575 CHEMBL1594290 CHEMBL1429289 CHEMBL1464642 CHEMBL1331708 CHEMBL1394126 CHEMBL1458443 CHEMBL1718336 CHEMBL1328771 CHEMBL1361762 CHEMBL1415771 CHEMBL1518716 CHEMBL1725045 CHEMBL1409276 CHEMBL1515016 CHEMBL1438339 CHEMBL1324010 CHEMBL1583670 CHEMBL1866862 CHEMBL1584289 CHEMBL1417752 CHEMBL1327439 CHEMBL1356825 CHEMBL1484143 CHEMBL1426542 CHEMBL1900128 CHEMBL1356829 CHEMBL1395535 CHEMBL1323433 CHEMBL1470211 CHEMBL1598986 CHEMBL1576132 CHEMBL1372082 CHEMBL1574998 CHEMBL1326325 CHEMBL1443851 CHEMBL1341227 CHEMBL1600119 CHEMBL1485434 CHEMBL1534172 CHEMBL1368926 CHEMBL1445054 CHEMBL1554092 CHEMBL1434959 CHEMBL1396928 CHEMBL1480654 CHEMBL1890381 CHEMBL1554503 CHEMBL1723641 CHEMBL1727022 CHEMBL1411351 CHEMBL1468835 CHEMBL1348055 CHEMBL1723400 CHEMBL1323159 CHEMBL1496020 CHEMBL1409327 CHEMBL1605355 CHEMBL1613690 CHEMBL1440612 CHEMBL1610251 CHEMBL1391126 CHEMBL1354250 CHEMBL1378777 CHEMBL1705617 CHEMBL1437418 CHEMBL1612823 CHEMBL1459796 CHEMBL1525262 CHEMBL1479004 CHEMBL1553188 CHEMBL1396077 CHEMBL1418436 CHEMBL1885776 CHEMBL1724076 CHEMBL1478890 CHEMBL1317775 CHEMBL1533166 CHEMBL1389029 CHEMBL1424468 CHEMBL589687 CHEMBL590203 CHEMBL1540099 CHEMBL1448054 CHEMBL1359872 CHEMBL1572746 CHEMBL1581440
218 . 1 18 19 0.42 n1:c2-C-C(-c:c:c:c)-C-C(-c:2:c(-C):c:1-C(-O)=O)=O
#   query=CHEMBL1877581 num hits=42 minimum score=0.80 
#  Using CHEMBL1877581 CHEMBL1382356 CHEMBL1320987 CHEMBL1889447 CHEMBL1728986 CHEMBL1866243 CHEMBL1301363 CHEMBL1714355 CHEMBL1587536 CHEMBL1709505 CHEMBL1736603 CHEMBL1326902 CHEMBL1333684 CHEMBL1347634 CHEMBL1453549 CHEMBL1891671 CHEMBL1471268 CHEMBL1321573 CHEMBL1698870 CHEMBL1733307 CHEMBL1301667 CHEMBL1613680 CHEMBL1548160 CHEMBL1589843 CHEMBL1417411 CHEMBL1719615 CHEMBL1874406 CHEMBL1504387 CHEMBL1564563 CHEMBL1331131 CHEMBL1509194 CHEMBL1462522 CHEMBL1381997 CHEMBL1301618 CHEMBL1533749 CHEMBL1299320 CHEMBL1536916 CHEMBL1562784 CHEMBL1899298 CHEMBL568859 CHEMBL1587809 CHEMBL1496173
219 . 1 11 11 0.08 O-N(-c1:c:n:n:c:1-C(-N)=O)=O
#   query=CHEMBL1287992 num hits=14 minimum score=0.82 
#  Using CHEMBL1287992 CHEMBL1288625 CHEMBL1287930 CHEMBL1287990 CHEMBL1287959 CHEMBL1287960 CHEMBL1288597 CHEMBL1288624 CHEMBL1288022 CHEMBL1288599 CHEMBL1288598 CHEMBL1288021 CHEMBL1288563 CHEMBL1288626
220 . 1 15 16 0.12 O1-C-C(-C-O)-C=C(-c2:c:c:c:c:c:2)-C-1=O
#   query=CHEMBL535836 num hits=55 minimum score=0.80 
#  Using CHEMBL535836 CHEMBL536972 CHEMBL539088 CHEMBL559184 CHEMBL559161 CHEMBL539603 CHEMBL212774 CHEMBL539086 CHEMBL211357 CHEMBL380293 CHEMBL538085 CHEMBL213928 CHEMBL535386 CHEMBL377656 CHEMBL535163 CHEMBL556994 CHEMBL558178 CHEMBL536290 CHEMBL534493 CHEMBL535385 CHEMBL538574 CHEMBL535617 CHEMBL379528 CHEMBL534492 CHEMBL558763 CHEMBL557987 CHEMBL536973 CHEMBL537647 CHEMBL537868 CHEMBL537646 CHEMBL557979 CHEMBL558199 CHEMBL212096 CHEMBL214136 CHEMBL379486 CHEMBL208895 CHEMBL209395 CHEMBL215486 CHEMBL377629 CHEMBL377890 CHEMBL214367 CHEMBL211561 CHEMBL188069 CHEMBL212196 CHEMBL426330 CHEMBL212095 CHEMBL214148 CHEMBL214368 CHEMBL265253 CHEMBL211082 CHEMBL380012 CHEMBL403693 CHEMBL209852 CHEMBL213780 CHEMBL210055
221 . 1 23 24 0.33 N(-C=O)-C(-C-C-C-C-N)-C(-c1:n:c(-C-c2:c:c:c:c:c:2):o:n:1)=O
#   query=CHEMBL59529 num hits=100 minimum score=0.84 
#  Using CHEMBL59529 CHEMBL53453 CHEMBL300334 CHEMBL328953 CHEMBL417770 CHEMBL55883 CHEMBL94284 CHEMBL90024 CHEMBL174082 CHEMBL172125 CHEMBL358574 CHEMBL356323 CHEMBL90745 CHEMBL145515 CHEMBL144940 CHEMBL106517 CHEMBL320293 CHEMBL432404 CHEMBL239233 CHEMBL440705 CHEMBL144374 CHEMBL93600 CHEMBL320697 CHEMBL1518231 CHEMBL342998 CHEMBL1350539 CHEMBL321229 CHEMBL107156 CHEMBL106480 CHEMBL1401831 CHEMBL316819 CHEMBL322272 CHEMBL1699436 CHEMBL1495420 CHEMBL1573497 CHEMBL1510388 CHEMBL1730519 CHEMBL1341031 CHEMBL325777 CHEMBL240295 CHEMBL1504103 CHEMBL1564235 CHEMBL323746 CHEMBL1316471 CHEMBL1364526 CHEMBL106153 CHEMBL1492290 CHEMBL1409445 CHEMBL1372711 CHEMBL1477224 CHEMBL1365333 CHEMBL108491 CHEMBL1584113 CHEMBL1716345 CHEMBL1587105 CHEMBL323473 CHEMBL1589198 CHEMBL1878360 CHEMBL1428301 CHEMBL400619 CHEMBL1698638 CHEMBL398593 CHEMBL1340653 CHEMBL324645 CHEMBL1564472 CHEMBL1581248 CHEMBL391717 CHEMBL400620 CHEMBL1381303 CHEMBL106447 CHEMBL1606445 CHEMBL1440645 CHEMBL1403683 CHEMBL1379092 CHEMBL1426646 CHEMBL1303175 CHEMBL106205 CHEMBL1895796 CHEMBL240296 CHEMBL1729829 CHEMBL106180 CHEMBL1323779 CHEMBL1334554 CHEMBL146165 CHEMBL1399961 CHEMBL1594997 CHEMBL1422908 CHEMBL157655 CHEMBL1360145 CHEMBL1411730 CHEMBL1559780 CHEMBL107349 CHEMBL1503510 CHEMBL1549835 CHEMBL1307001 CHEMBL240507 CHEMBL1451313 CHEMBL446679 CHEMBL110595 CHEMBL114770
222 . 1 12 13 0.25 O=c1:n:c(:c2:n:c:n:c:2:n:1-C)=O
#   query=CHEMBL66634 num hits=100 minimum score=0.81 
#  Using CHEMBL66634 CHEMBL68730 CHEMBL542145 CHEMBL68521 CHEMBL66461 CHEMBL422232 CHEMBL66316 CHEMBL303477 CHEMBL70081 CHEMBL303006 CHEMBL303878 CHEMBL556177 CHEMBL553546 CHEMBL13841 CHEMBL70004 CHEMBL555630 CHEMBL558422 CHEMBL553267 CHEMBL555082 CHEMBL554852 CHEMBL269447 CHEMBL302810 CHEMBL52927 CHEMBL553507 CHEMBL74176 CHEMBL544183 CHEMBL146128 CHEMBL427806 CHEMBL268518 CHEMBL73896 CHEMBL303711 CHEMBL144146 CHEMBL298665 CHEMBL73618 CHEMBL303868 CHEMBL13366 CHEMBL147319 CHEMBL13383 CHEMBL13891 CHEMBL13895 CHEMBL298631 CHEMBL540504 CHEMBL72140 CHEMBL279993 CHEMBL310457 CHEMBL510728 CHEMBL499209 CHEMBL13930 CHEMBL300493 CHEMBL1256079 CHEMBL79263 CHEMBL406000 CHEMBL51242 CHEMBL1790624 CHEMBL443084 CHEMBL81821 CHEMBL308909 CHEMBL1791163 CHEMBL51730 CHEMBL447454 CHEMBL1256080 CHEMBL120401 CHEMBL348190 CHEMBL386993 CHEMBL86410 CHEMBL510827 CHEMBL1790622 CHEMBL387807 CHEMBL264989 CHEMBL418757 CHEMBL1790625 CHEMBL81408 CHEMBL1790612 CHEMBL1790627 CHEMBL1790614 CHEMBL1791165 CHEMBL365579 CHEMBL152969 CHEMBL397926 CHEMBL308598 CHEMBL265388 CHEMBL198776 CHEMBL415562 CHEMBL1256082 CHEMBL49127 CHEMBL1790626 CHEMBL1790611 CHEMBL1790613 CHEMBL1790507 CHEMBL1790425 CHEMBL51324 CHEMBL407305 CHEMBL281971 CHEMBL1790618 CHEMBL1790621 CHEMBL503762 CHEMBL264648 CHEMBL1791164 CHEMBL414720 CHEMBL439004
223 . 1 17 16 0.25 O=C(-N-C)-C(-N-C=O)-C-c(:c):c:c:c:c:c:c
#   query=CHEMBL1376107 num hits=32 minimum score=0.80 
#  Using CHEMBL1376107 CHEMBL1724687 CHEMBL1529821 CHEMBL1322295 CHEMBL1545555 CHEMBL1547642 CHEMBL1431513 CHEMBL1334780 CHEMBL1703948 CHEMBL1344376 CHEMBL1899726 CHEMBL1307665 CHEMBL1890862 CHEMBL1713388 CHEMBL1382546 CHEMBL1457334 CHEMBL1583336 CHEMBL1876534 CHEMBL1867166 CHEMBL1477442 CHEMBL1457217 CHEMBL1889203 CHEMBL1461382 CHEMBL1557865 CHEMBL1408830 CHEMBL1897920 CHEMBL1710806 CHEMBL1880403 CHEMBL1497559 CHEMBL1901748 CHEMBL1563744 CHEMBL1461720
224 . 1 18 18 0.10 N(-c1:c:c:c:c:c:1)(-C-C(-N-C-C)=O)-C(-C-C-C)=O
#   query=CHEMBL1708150 num hits=32 minimum score=0.80 
#  Using CHEMBL1708150 CHEMBL1359275 CHEMBL1370781 CHEMBL1701236 CHEMBL1502841 CHEMBL1726106 CHEMBL1721575 CHEMBL1583961 CHEMBL1540000 CHEMBL1539179 CHEMBL1364790 CHEMBL1888807 CHEMBL1708874 CHEMBL1511132 CHEMBL1536894 CHEMBL1707595 CHEMBL1507726 CHEMBL1731350 CHEMBL1704701 CHEMBL1463348 CHEMBL1479208 CHEMBL1348262 CHEMBL1535945 CHEMBL1708902 CHEMBL1435689 CHEMBL1470673 CHEMBL1525649 CHEMBL1577349 CHEMBL1443424 CHEMBL1464315 CHEMBL1314553 CHEMBL1727810
225 . 1 15 16 0.18 N(-C-C)-C(-c1:o:c2:c:c:c:c:c:2:c:1-C)=O
## Total: 225/219.3s (1.0/s) Complete: 222/129.3s (1.7/s) Incomplete: 0/0.0s Fail: 3 Kill: 0
#   query=CHEMBL1464068 num hits=37 minimum score=0.80 
#  Using CHEMBL1464068 CHEMBL1416943 CHEMBL1407525 CHEMBL1883452 CHEMBL1506657 CHEMBL1335620 CHEMBL1723676 CHEMBL1564068 CHEMBL1384336 CHEMBL1575366 CHEMBL1591039 CHEMBL1471913 CHEMBL1899270 CHEMBL1443078 CHEMBL1590165 CHEMBL1736397 CHEMBL1565789 CHEMBL1588220 CHEMBL1347657 CHEMBL1543426 CHEMBL1386725 CHEMBL1530317 CHEMBL478261 CHEMBL1359967 CHEMBL1880154 CHEMBL1307030 CHEMBL1871189 CHEMBL1603758 CHEMBL1707844 CHEMBL1436674 CHEMBL1345768 CHEMBL1313323 CHEMBL1604743 CHEMBL1874704 CHEMBL1875952 CHEMBL1570892 CHEMBL1454932
226 . 1 17 17 0.15 S(-N(-C-C)-C-C)(-c1:c:c(-C):c:c:c:1-O-C)(=O)=O
#   query=CHEMBL1465573 num hits=3 minimum score=0.80 
#  Using CHEMBL1465573 CHEMBL1324081 CHEMBL1398789
227 . 1 16 18 0.18 S1-c2:c:c:c:c:c:2-C-C(-c2:c:c:c:c:c-1:2)=O
#   query=CHEMBL1332450 num hits=5 minimum score=0.81 
#  Using CHEMBL1332450 CHEMBL592596 CHEMBL600235 CHEMBL591126 CHEMBL1558065
228 . 1 17 17 0.12 Br-c1:c:c(:n:c:c:c):c:c(-C-N(-C-C)-C-C):c:1
#   query=CHEMBL1835863 num hits=15 minimum score=0.81 
#  Using CHEMBL1835863 CHEMBL1835864 CHEMBL1835749 CHEMBL1835750 CHEMBL1835867 CHEMBL1835751 CHEMBL1835870 CHEMBL1835868 CHEMBL1835747 CHEMBL1835869 CHEMBL1835865 CHEMBL1835866 CHEMBL1835742 CHEMBL1835748 CHEMBL1835741
229 . 1 19 21 0.24 N(-c1:c:c:c:c:c:1)-c1:n:c(-N):n(-c2:n:c:c:c:c:2):n:1
#   query=CHEMBL309720 num hits=42 minimum score=0.81 
#  Using CHEMBL309720 CHEMBL74141 CHEMBL75108 CHEMBL308166 CHEMBL78131 CHEMBL305693 CHEMBL308787 CHEMBL72932 CHEMBL311054 CHEMBL311099 CHEMBL324832 CHEMBL117351 CHEMBL116777 CHEMBL324116 CHEMBL115681 CHEMBL117797 CHEMBL119168 CHEMBL325451 CHEMBL117414 CHEMBL116781 CHEMBL323850 CHEMBL118391 CHEMBL326990 CHEMBL115642 CHEMBL326561 CHEMBL332703 CHEMBL332702 CHEMBL119131 CHEMBL324484 CHEMBL331214 CHEMBL117817 CHEMBL119294 CHEMBL51096 CHEMBL115807 CHEMBL116404 CHEMBL109051 CHEMBL328059 CHEMBL52852 CHEMBL433011 CHEMBL94189 CHEMBL328093 CHEMBL312571
230 . 1 19 21 0.32 N1(-C-C-C(-C-c2:c:c:c:c:c:2)-C-C-1)-C1-C-C-N-C-C-1
#   query=CHEMBL1210902 num hits=100 minimum score=0.92 
#  Using CHEMBL1210902 CHEMBL1210899 CHEMBL1210901 CHEMBL1210900 CHEMBL268814 CHEMBL409046 CHEMBL413230 CHEMBL385985 CHEMBL411973 CHEMBL454875 CHEMBL487840 CHEMBL607342 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL292396 CHEMBL449636 CHEMBL459042 CHEMBL507338 CHEMBL527429 CHEMBL1195243 CHEMBL608550 CHEMBL373146 CHEMBL454359 CHEMBL488505 CHEMBL514758 CHEMBL519254 CHEMBL521395 CHEMBL609744 CHEMBL607340 CHEMBL507712 CHEMBL607341 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL436898 CHEMBL437607 CHEMBL454044 CHEMBL468719 CHEMBL467872 CHEMBL1207498 CHEMBL524689 CHEMBL525264 CHEMBL1165669 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL438542 CHEMBL413404 CHEMBL414770 CHEMBL412044 CHEMBL508136 CHEMBL384588 CHEMBL386908 CHEMBL268154 CHEMBL408473 CHEMBL410987 CHEMBL500817
231 . 1 5 4 0.10 C(-C)(-C)-C-C
#   query=CHEMBL1087823 num hits=2 minimum score=0.95 
#  Using CHEMBL1087823 CHEMBL1099367
232 . 1 23 25 0.23 O-C1(-N(-N=C(-C)-C-1)-C(-S-C-c1:c:c:c:c:c:1)=S)-c1:c:c:c:c:c:1
#   query=CHEMBL1229251 num hits=100 minimum score=0.98 
#  Using CHEMBL1229251 CHEMBL1214872 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL449636 CHEMBL452819 CHEMBL459041 CHEMBL459042 CHEMBL507338 CHEMBL527429 CHEMBL453077 CHEMBL454359 CHEMBL455592 CHEMBL514758 CHEMBL519254 CHEMBL507712 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL268814 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL409046 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL413230 CHEMBL436898 CHEMBL437607 CHEMBL454044 CHEMBL468719 CHEMBL467872 CHEMBL1207498 CHEMBL524689 CHEMBL525264 CHEMBL1165669 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL438542 CHEMBL413404 CHEMBL414770 CHEMBL412044 CHEMBL508136 CHEMBL384588 CHEMBL386908 CHEMBL385985 CHEMBL268154 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL407604 CHEMBL415378 CHEMBL500136 CHEMBL413822 CHEMBL407705 CHEMBL386208 CHEMBL406224 CHEMBL406174 CHEMBL411198 CHEMBL415829 CHEMBL413217
233 . 1 6 5 0.11 C(-C)(-C)-C-C-C
#   query=CHEMBL1438657 num hits=100 minimum score=0.81 
#  Using CHEMBL1438657 CHEMBL1325938 CHEMBL1446540 CHEMBL1400165 CHEMBL1162425 CHEMBL306935 CHEMBL1447888 CHEMBL76487 CHEMBL1407641 CHEMBL75817 CHEMBL61380 CHEMBL1328892 CHEMBL457126 CHEMBL226112 CHEMBL1469441 CHEMBL225301 CHEMBL306590 CHEMBL390944 CHEMBL220091 CHEMBL226163 CHEMBL226171 CHEMBL387655 CHEMBL388141 CHEMBL226162 CHEMBL309187 CHEMBL77086 CHEMBL68711 CHEMBL304500 CHEMBL1569592 CHEMBL1399481 CHEMBL1496576 CHEMBL472786 CHEMBL1345000 CHEMBL1369966 CHEMBL1602812 CHEMBL129897 CHEMBL1558489 CHEMBL262552 CHEMBL526364 CHEMBL501954 CHEMBL265918 CHEMBL219203 CHEMBL263497 CHEMBL262828 CHEMBL263049 CHEMBL411336 CHEMBL437614 CHEMBL503005 CHEMBL504678 CHEMBL507301 CHEMBL506017 CHEMBL526160 CHEMBL406534 CHEMBL413449 CHEMBL502956 CHEMBL405501 CHEMBL499715 CHEMBL506545 CHEMBL268827 CHEMBL412211 CHEMBL510526 CHEMBL527060 CHEMBL439433 CHEMBL413071 CHEMBL408066 CHEMBL405333 CHEMBL589220 CHEMBL589254 CHEMBL499925 CHEMBL440258 CHEMBL1187863 CHEMBL1187512 CHEMBL1207820 CHEMBL413403 CHEMBL218775 CHEMBL263464 CHEMBL266042 CHEMBL268828 CHEMBL386533 CHEMBL386790 CHEMBL404974 CHEMBL412043 CHEMBL409616 CHEMBL406741 CHEMBL437228 CHEMBL437993 CHEMBL440071 CHEMBL442520 CHEMBL441012 CHEMBL441178 CHEMBL438458 CHEMBL438056 CHEMBL454725 CHEMBL505509 CHEMBL498890 CHEMBL505204 CHEMBL499474 CHEMBL1187552 CHEMBL1207775 CHEMBL1206365
234 . 1 7 6 0.12 c(-C):c:c:c:c:c
#   query=CHEMBL203870 num hits=21 minimum score=0.81 
#  Using CHEMBL203870 CHEMBL38999 CHEMBL83930 CHEMBL41397 CHEMBL381278 CHEMBL41516 CHEMBL425046 CHEMBL381279 CHEMBL381692 CHEMBL82341 CHEMBL203493 CHEMBL289810 CHEMBL203492 CHEMBL83653 CHEMBL380459 CHEMBL82403 CHEMBL203866 CHEMBL1775042 CHEMBL1432319 CHEMBL204487 CHEMBL1775044
235 . 1 12 13 0.12 N(-C)-c1:n:c:n:c2:n(-C):n:c:c:2:1
#   query=CHEMBL157994 num hits=95 minimum score=0.80 
#  Using CHEMBL157994 CHEMBL170854 CHEMBL162537 CHEMBL161732 CHEMBL162359 CHEMBL161736 CHEMBL157582 CHEMBL161662 CHEMBL161729 CHEMBL159180 CHEMBL157638 CHEMBL435656 CHEMBL352162 CHEMBL353998 CHEMBL161822 CHEMBL159511 CHEMBL423606 CHEMBL159363 CHEMBL157537 CHEMBL158820 CHEMBL161804 CHEMBL159095 CHEMBL161089 CHEMBL161513 CHEMBL348539 CHEMBL158099 CHEMBL159099 CHEMBL350987 CHEMBL440367 CHEMBL162647 CHEMBL161591 CHEMBL351670 CHEMBL367727 CHEMBL161161 CHEMBL158098 CHEMBL350328 CHEMBL159417 CHEMBL161464 CHEMBL161815 CHEMBL177650 CHEMBL160201 CHEMBL162586 CHEMBL161676 CHEMBL173875 CHEMBL161151 CHEMBL368174 CHEMBL174840 CHEMBL353544 CHEMBL176310 CHEMBL158583 CHEMBL349081 CHEMBL161654 CHEMBL161575 CHEMBL159054 CHEMBL175330 CHEMBL174584 CHEMBL177390 CHEMBL273687 CHEMBL175403 CHEMBL12304 CHEMBL176359 CHEMBL427477 CHEMBL12491 CHEMBL12403 CHEMBL12523 CHEMBL177985 CHEMBL175293 CHEMBL173648 CHEMBL25791 CHEMBL367182 CHEMBL243003 CHEMBL177682 CHEMBL243002 CHEMBL1481490 CHEMBL367726 CHEMBL177513 CHEMBL12825 CHEMBL576641 CHEMBL149319 CHEMBL396501 CHEMBL148614 CHEMBL244471 CHEMBL396991 CHEMBL241926 CHEMBL516469 CHEMBL244957 CHEMBL173999 CHEMBL368203 CHEMBL1097189 CHEMBL367478 CHEMBL242806 CHEMBL175145 CHEMBL501361 CHEMBL1778508 CHEMBL332242
236 . 1 12 13 0.25 n1(-C-C):c:c(-C):c2:c:c:c:c:c:1:2
#   query=CHEMBL1773765 num hits=100 minimum score=0.83 
#  Using CHEMBL1773765 CHEMBL1773764 CHEMBL1773652 CHEMBL1773766 CHEMBL1773767 CHEMBL1773768 CHEMBL1630652 CHEMBL1630653 CHEMBL1773655 CHEMBL1773654 CHEMBL1773653 CHEMBL1773770 CHEMBL1630651 CHEMBL1630655 CHEMBL1773769 CHEMBL1773771 CHEMBL1630654 CHEMBL1630649 CHEMBL1630650 CHEMBL1773656 CHEMBL1773763 CHEMBL1773762 CHEMBL1533795 CHEMBL1525243 CHEMBL1630656 CHEMBL1443092 CHEMBL1365583 CHEMBL1434344 CHEMBL1444261 CHEMBL1630665 CHEMBL1528690 CHEMBL1630658 CHEMBL1408951 CHEMBL1474500 CHEMBL1595047 CHEMBL1457410 CHEMBL1630668 CHEMBL1630657 CHEMBL1630659 CHEMBL1630667 CHEMBL1773772 CHEMBL43400 CHEMBL43694 CHEMBL291049 CHEMBL436348 CHEMBL176537 CHEMBL38138 CHEMBL39006 CHEMBL289818 CHEMBL290757 CHEMBL504478 CHEMBL507246 CHEMBL610762 CHEMBL241293 CHEMBL239176 CHEMBL392565 CHEMBL396688 CHEMBL173319 CHEMBL174263 CHEMBL367290 CHEMBL353930 CHEMBL396687 CHEMBL173874 CHEMBL368600 CHEMBL1163210 CHEMBL468719 CHEMBL524689 CHEMBL1165669 CHEMBL508136 CHEMBL500136 CHEMBL1288711 CHEMBL170399 CHEMBL446009 CHEMBL504215 CHEMBL525255 CHEMBL526001 CHEMBL499674 CHEMBL450894 CHEMBL367962 CHEMBL1630660 CHEMBL479913 CHEMBL172529 CHEMBL241495 CHEMBL396907 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560
237 . 1 5 4 0.09 c(-C)(:c):c:c
#   query=CHEMBL1890200 num hits=21 minimum score=0.80 
#  Using CHEMBL1890200 CHEMBL1868471 CHEMBL1311165 CHEMBL1608014 CHEMBL1365780 CHEMBL1484841 CHEMBL1377373 CHEMBL1391982 CHEMBL1402828 CHEMBL1520867 CHEMBL1554382 CHEMBL1495549 CHEMBL1384823 CHEMBL1486895 CHEMBL1322918 CHEMBL1335453 CHEMBL1879539 CHEMBL1546860 CHEMBL1466391 CHEMBL1404418 CHEMBL1567227
238 . 1 18 19 0.17 N(-C-C)-C(-c1:o:c(-C-O-c2:c:c:c:c:c:2):c:c:1)=O
#   query=CHEMBL261563 num hits=3 minimum score=0.82 
#  Using CHEMBL261563 CHEMBL438909 CHEMBL505875
239 . 1 15 16 0.06 n1(-c2:c:c:c(-C(-O)=O):c(-O):c:2):c:c:c:c:1
#   query=CHEMBL443922 num hits=22 minimum score=0.80 
#  Using CHEMBL443922 CHEMBL488912 CHEMBL257424 CHEMBL488261 CHEMBL455511 CHEMBL505091 CHEMBL488911 CHEMBL257423 CHEMBL462387 CHEMBL449048 CHEMBL455423 CHEMBL488060 CHEMBL510435 CHEMBL488435 CHEMBL487223 CHEMBL488242 CHEMBL447864 CHEMBL487053 CHEMBL451137 CHEMBL451076 CHEMBL529660 CHEMBL402057
240 . 1 16 17 0.12 O(-c1:c:c:c:c:c:1)-c1:c:c:c:c:c:1-C-N-C
#   query=CHEMBL326614 num hits=100 minimum score=0.94 
#  Using CHEMBL326614 CHEMBL345010 CHEMBL356360 CHEMBL62124 CHEMBL71742 CHEMBL68405 CHEMBL63569 CHEMBL146220 CHEMBL431169 CHEMBL144953 CHEMBL303129 CHEMBL303595 CHEMBL307758 CHEMBL303934 CHEMBL145711 CHEMBL411945 CHEMBL303342 CHEMBL303751 CHEMBL64921 CHEMBL433290 CHEMBL63403 CHEMBL292294 CHEMBL64311 CHEMBL291424 CHEMBL411946 CHEMBL63636 CHEMBL305307 CHEMBL303730 CHEMBL411737 CHEMBL65272 CHEMBL71738 CHEMBL416681 CHEMBL145698 CHEMBL291088 CHEMBL303752 CHEMBL65825 CHEMBL304705 CHEMBL292988 CHEMBL63564 CHEMBL294813 CHEMBL65247 CHEMBL291421 CHEMBL552521 CHEMBL67103 CHEMBL174337 CHEMBL66479 CHEMBL344302 CHEMBL125685 CHEMBL331845 CHEMBL145415 CHEMBL125025 CHEMBL502163 CHEMBL1077164 CHEMBL1077162 CHEMBL266880 CHEMBL268814 CHEMBL409046 CHEMBL415777 CHEMBL414522 CHEMBL413230 CHEMBL436898 CHEMBL437607 CHEMBL1207498 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL414770 CHEMBL412044 CHEMBL386908 CHEMBL385985 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL415378 CHEMBL413822 CHEMBL407705 CHEMBL386208 CHEMBL406224 CHEMBL406174 CHEMBL411198 CHEMBL413217 CHEMBL411973 CHEMBL1681929 CHEMBL510163 CHEMBL1077163 CHEMBL1077161 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875
241 . 1 5 4 0.09 c(-C)(:c):c:c
#   query=CHEMBL1388546 num hits=4 minimum score=0.80 
#  Using CHEMBL1388546 CHEMBL1404348 CHEMBL1379456 CHEMBL1331625
242 . 1 20 22 0.18 S(-c1:n:n:c:n:1-C)-C-C(-c1:c:c:c2-O-C-C-O-c:2:c:1)=O
#   query=CHEMBL1447049 num hits=100 minimum score=0.90 
#  Using CHEMBL1447049 CHEMBL1436558 CHEMBL1573053 CHEMBL499925 CHEMBL263464 CHEMBL268828 CHEMBL386533 CHEMBL386790 CHEMBL412043 CHEMBL406741 CHEMBL437228 CHEMBL437993 CHEMBL441178 CHEMBL438458 CHEMBL449636 CHEMBL454725 CHEMBL459042 CHEMBL505509 CHEMBL507338 CHEMBL505204 CHEMBL527429 CHEMBL413400 CHEMBL410583 CHEMBL506038 CHEMBL406712 CHEMBL437218 CHEMBL267903 CHEMBL410207 CHEMBL408067 CHEMBL410753 CHEMBL409601 CHEMBL265062 CHEMBL264468 CHEMBL506486 CHEMBL406052 CHEMBL415819 CHEMBL525576 CHEMBL405659 CHEMBL499234 CHEMBL439115 CHEMBL405809 CHEMBL413836 CHEMBL408555 CHEMBL405768 CHEMBL411840 CHEMBL607340 CHEMBL373910 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL374959 CHEMBL405058 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL436898 CHEMBL437607 CHEMBL1207498 CHEMBL525264 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL413404 CHEMBL414770 CHEMBL412044 CHEMBL384588 CHEMBL386908 CHEMBL268154 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL407604 CHEMBL415378 CHEMBL413822 CHEMBL407705 CHEMBL386208 CHEMBL406224 CHEMBL406174 CHEMBL411198 CHEMBL415829 CHEMBL413217 CHEMBL1207517 CHEMBL1681929 CHEMBL526364 CHEMBL501954 CHEMBL265918 CHEMBL219203 CHEMBL263497 CHEMBL262828 CHEMBL263049 CHEMBL411336 CHEMBL437614 CHEMBL487840 CHEMBL503005 CHEMBL504678 CHEMBL507301 CHEMBL506017 CHEMBL526160 CHEMBL406534
243 . 1 7 7 0.12 c1(-C):c:c:c:c:c:1
#   query=CHEMBL1516307 num hits=56 minimum score=0.80 
#  Using CHEMBL1516307 CHEMBL1371147 CHEMBL1553183 CHEMBL1528672 CHEMBL1590625 CHEMBL1378851 CHEMBL1378392 CHEMBL1593156 CHEMBL1396351 CHEMBL1325058 CHEMBL1437083 CHEMBL1484208 CHEMBL1397580 CHEMBL1592304 CHEMBL1315789 CHEMBL1486329 CHEMBL1490041 CHEMBL1597259 CHEMBL1317123 CHEMBL1496788 CHEMBL1435847 CHEMBL1396223 CHEMBL1315320 CHEMBL1571036 CHEMBL1554155 CHEMBL1475514 CHEMBL1404898 CHEMBL1444629 CHEMBL1415412 CHEMBL1526989 CHEMBL1516227 CHEMBL1436204 CHEMBL1473985 CHEMBL1407773 CHEMBL1324313 CHEMBL1436077 CHEMBL1359120 CHEMBL1897649 CHEMBL1473735 CHEMBL1358682 CHEMBL1319866 CHEMBL1593817 CHEMBL1456711 CHEMBL1328990 CHEMBL1394653 CHEMBL1476017 CHEMBL1876400 CHEMBL1865825 CHEMBL1895311 CHEMBL1873314 CHEMBL548749 CHEMBL1502512 CHEMBL1599683 CHEMBL1352025 CHEMBL1382832 CHEMBL1519477
244 . 1 13 14 0.18 S(-C)-c1:n:c:n:c2:s:c:c(-c:c):c:2:1
#   query=CHEMBL601398 num hits=2 minimum score=0.81 
#  Using CHEMBL601398 CHEMBL529569
245 . 1 31 34 1.60 P(-c1:c:c:c:c:c:1)(-c1:c:c:c:c:c:1)(-c1:c:c:c:c:c:1)-c1:n:c(-c:c:c:c):o:c:1-S-C-C
#   query=CHEMBL160400 num hits=100 minimum score=0.82 
#  Using CHEMBL160400 CHEMBL156748 CHEMBL160137 CHEMBL159081 CHEMBL446169 CHEMBL350656 CHEMBL345398 CHEMBL160977 CHEMBL346080 CHEMBL160613 CHEMBL160549 CHEMBL159080 CHEMBL348525 CHEMBL345791 CHEMBL160156 CHEMBL159069 CHEMBL159164 CHEMBL155974 CHEMBL160973 CHEMBL158278 CHEMBL160701 CHEMBL160370 CHEMBL160274 CHEMBL433515 CHEMBL156594 CHEMBL158554 CHEMBL160326 CHEMBL435461 CHEMBL347152 CHEMBL157590 CHEMBL1443627 CHEMBL107569 CHEMBL109712 CHEMBL1300139 CHEMBL329615 CHEMBL108295 CHEMBL290591 CHEMBL160615 CHEMBL328043 CHEMBL94172 CHEMBL1407622 CHEMBL558149 CHEMBL142868 CHEMBL100003 CHEMBL108714 CHEMBL108086 CHEMBL109083 CHEMBL1487618 CHEMBL329667 CHEMBL102138 CHEMBL420990 CHEMBL1320470 CHEMBL1517833 CHEMBL330246 CHEMBL108291 CHEMBL103950 CHEMBL93107 CHEMBL99744 CHEMBL91910 CHEMBL101162 CHEMBL329668 CHEMBL317600 CHEMBL1458994 CHEMBL96297 CHEMBL108238 CHEMBL1384937 CHEMBL100004 CHEMBL1881928 CHEMBL1715938 CHEMBL1509157 CHEMBL1866933 CHEMBL1403926 CHEMBL1401825 CHEMBL1712592 CHEMBL1735002 CHEMBL1736238 CHEMBL1501379 CHEMBL1712358 CHEMBL1866602 CHEMBL143811 CHEMBL1552981 CHEMBL299715 CHEMBL92239 CHEMBL1327705 CHEMBL327160 CHEMBL1385144 CHEMBL1378906 CHEMBL1475557 CHEMBL57193 CHEMBL321486 CHEMBL1382596 CHEMBL1890689 CHEMBL1530722 CHEMBL326215 CHEMBL1461911 CHEMBL55428 CHEMBL103643 CHEMBL1451718 CHEMBL1532454 CHEMBL103404
246 . 1 17 17 0.26 N1-C(-C)=C(-C(-O-C)=O)-C(-C)-C(-C=1-C)=C(-O)-O-C
#   query=CHEMBL566138 num hits=24 minimum score=0.80 
#  Using CHEMBL566138 CHEMBL566137 CHEMBL566140 CHEMBL566139 CHEMBL585184 CHEMBL577062 CHEMBL567841 CHEMBL585006 CHEMBL565886 CHEMBL576856 CHEMBL568051 CHEMBL578590 CHEMBL565276 CHEMBL578867 CHEMBL578976 CHEMBL578592 CHEMBL566351 CHEMBL565472 CHEMBL565275 CHEMBL576852 CHEMBL565473 CHEMBL578557 CHEMBL565677 CHEMBL579004
247 . 1 18 19 0.23 O-N-C(-c1:n:c:c2:n(-C-c:c:c:c):c:c:c:2:c:1)=O
#   query=CHEMBL1431076 num hits=100 minimum score=0.94 
#  Using CHEMBL1431076 CHEMBL1332051 CHEMBL1534361 CHEMBL1388042 CHEMBL1332298 CHEMBL1580970 CHEMBL1464415 CHEMBL1365870 CHEMBL1508367 CHEMBL1539385 CHEMBL1704033 CHEMBL1383803 CHEMBL1510532 CHEMBL1407381 CHEMBL1595020 CHEMBL1301664 CHEMBL1507649 CHEMBL1518062 CHEMBL1382705 CHEMBL1499757 CHEMBL1380828 CHEMBL1494987 CHEMBL1387554 CHEMBL1485766 CHEMBL1431933 CHEMBL1444586 CHEMBL1500268 CHEMBL1421717 CHEMBL1391011 CHEMBL1403139 CHEMBL1450852 CHEMBL1466903 CHEMBL1543006 CHEMBL1534440 CHEMBL1340520 CHEMBL1510942 CHEMBL1331885 CHEMBL1410294 CHEMBL1471929 CHEMBL1441585 CHEMBL1400013 CHEMBL1430282 CHEMBL1400372 CHEMBL1300664 CHEMBL1606472 CHEMBL576614 CHEMBL1471118 CHEMBL1587255 CHEMBL1301621 CHEMBL1501313 CHEMBL1493062 CHEMBL1722759 CHEMBL1343261 CHEMBL1721047 CHEMBL1537034 CHEMBL602203 CHEMBL1469345 CHEMBL1386282 CHEMBL1459257 CHEMBL1419166 CHEMBL1497051 CHEMBL1496456 CHEMBL1341292 CHEMBL1557533 CHEMBL268814 CHEMBL409046 CHEMBL413230 CHEMBL385985 CHEMBL411973 CHEMBL1681929 CHEMBL125858 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506
248 . 1 5 4 0.10 c(-C):c:c:c
#   query=CHEMBL1641782 num hits=48 minimum score=0.80 
#  Using CHEMBL1641782 CHEMBL1683654 CHEMBL1725304 CHEMBL1713030 CHEMBL1537919 CHEMBL1391979 CHEMBL1549956 CHEMBL1683655 CHEMBL1641781 CHEMBL1467187 CHEMBL1608250 CHEMBL1600235 CHEMBL1439260 CHEMBL1299978 CHEMBL1530136 CHEMBL1866961 CHEMBL356646 CHEMBL1539335 CHEMBL1325650 CHEMBL1516617 CHEMBL546947 CHEMBL1560243 CHEMBL1309610 CHEMBL545541 CHEMBL1488943 CHEMBL1490579 CHEMBL323068 CHEMBL236691 CHEMBL331434 CHEMBL1522239 CHEMBL1506438 CHEMBL374810 CHEMBL1903466 CHEMBL587178 CHEMBL93173 CHEMBL1531054 CHEMBL396810 CHEMBL26984 CHEMBL115745 CHEMBL1518432 CHEMBL333851 CHEMBL91167 CHEMBL1301944 CHEMBL571951 CHEMBL1607403 CHEMBL1641772 CHEMBL549028 CHEMBL1418759
249 . 1 14 15 0.21 O-c1:c:c2:n:c:n:c(-N-C):c:2:c:c:1-O
#   query=CHEMBL1075990 num hits=4 minimum score=0.81 
#  Using CHEMBL1075990 CHEMBL1080842 CHEMBL1081776 CHEMBL1079998
250 . 1 34 35 0.26 N(-C(-c1:c:c:c(-c2:c:c:c:c:c:2):c:c:1)=O)-C(-C(-O)-C)-C(-N-C(-C)-C(-N-C(-C=O)-C-C-C=O)=O)=O
## Total: 250/225.0s (1.1/s) Complete: 247/135.0s (1.8/s) Incomplete: 0/0.0s Fail: 3 Kill: 0
#   query=CHEMBL75345 num hits=100 minimum score=0.98 
#  Using CHEMBL75345 CHEMBL176445 CHEMBL360706 CHEMBL32212 CHEMBL33830 CHEMBL35959 CHEMBL35372 CHEMBL48656 CHEMBL49512 CHEMBL52848 CHEMBL60246 CHEMBL60605 CHEMBL72796 CHEMBL105 CHEMBL287308 CHEMBL286932 CHEMBL298932 CHEMBL433475 CHEMBL1179017 CHEMBL36288 CHEMBL174657 CHEMBL176440 CHEMBL35397 CHEMBL35913 CHEMBL54297 CHEMBL310493 CHEMBL416778 CHEMBL425322 CHEMBL432854 CHEMBL32639 CHEMBL299123 CHEMBL431889 CHEMBL1178961 CHEMBL51134 CHEMBL51504 CHEMBL51595 CHEMBL174441 CHEMBL1819280 CHEMBL35442 CHEMBL175371 CHEMBL35621 CHEMBL35863 CHEMBL286654 CHEMBL52170 CHEMBL285643 CHEMBL316970 CHEMBL290114 CHEMBL416469 CHEMBL299319 CHEMBL286636 CHEMBL39118 CHEMBL301080 CHEMBL521078 CHEMBL367219 CHEMBL1819279 CHEMBL299560 CHEMBL176695 CHEMBL296825 CHEMBL285984 CHEMBL1819277 CHEMBL292018 CHEMBL50791 CHEMBL50288 CHEMBL52743 CHEMBL445326 CHEMBL35733 CHEMBL298961 CHEMBL52686 CHEMBL425320 CHEMBL51035 CHEMBL53477 CHEMBL114060 CHEMBL293690 CHEMBL51032 CHEMBL52844 CHEMBL52787 CHEMBL297710 CHEMBL418046 CHEMBL53880 CHEMBL33197 CHEMBL61394 CHEMBL322426 CHEMBL433273 CHEMBL367097 CHEMBL366635 CHEMBL36171 CHEMBL32331 CHEMBL52336 CHEMBL52061 CHEMBL50153 CHEMBL52786 CHEMBL52575 CHEMBL50043 CHEMBL51354 CHEMBL53689 CHEMBL53823 CHEMBL73968 CHEMBL53341 CHEMBL177764 CHEMBL295947
251 . 1 23 26 3.32 N12-C-C3-N-C-3-C-2(-O-C)-C(-C-O-C(-N)=O)-C2-C(-C(-N)=C-C(-C-1=2)=O)=O
#   query=CHEMBL132810 num hits=10 minimum score=0.82 
#  Using CHEMBL132810 CHEMBL341202 CHEMBL34591 CHEMBL20648 CHEMBL137521 CHEMBL36419 CHEMBL135859 CHEMBL34032 CHEMBL285673 CHEMBL33902
252 . 1 29 32 1.00 O(-C-C-C1-C-C-N(-C-c2:c:c:c:c:c:2)-C-C-1)-C(-c1:c:c:c:c:c:1)-c1:c:c:c:c:c:1
#   query=CHEMBL1379378 num hits=100 minimum score=0.94 
#  Using CHEMBL1379378 CHEMBL547656 CHEMBL1363712 CHEMBL1347853 CHEMBL584840 CHEMBL1728887 CHEMBL1423920 CHEMBL1700883 CHEMBL1370286 CHEMBL1400977 CHEMBL1475340 CHEMBL1482139 CHEMBL1589957 CHEMBL580157 CHEMBL1519892 CHEMBL1471491 CHEMBL1380140 CHEMBL1404766 CHEMBL597259 CHEMBL1570778 CHEMBL1589609 CHEMBL1557133 CHEMBL581876 CHEMBL1592193 CHEMBL1610667 CHEMBL1590447 CHEMBL585462 CHEMBL1434927 CHEMBL1578317 CHEMBL1387088 CHEMBL1477695 CHEMBL1348285 CHEMBL1390566 CHEMBL1612847 CHEMBL577016 CHEMBL1607503 CHEMBL1365815 CHEMBL1574660 CHEMBL603022 CHEMBL182540 CHEMBL590180 CHEMBL585784 CHEMBL1510966 CHEMBL1553510 CHEMBL1512752 CHEMBL579305 CHEMBL585469 CHEMBL183440 CHEMBL1597715 CHEMBL1601819 CHEMBL361988 CHEMBL579620 CHEMBL1571218 CHEMBL1526157 CHEMBL578082 CHEMBL1514973 CHEMBL1483843 CHEMBL1549888 CHEMBL531826 CHEMBL578715 CHEMBL1386342 CHEMBL1480988 CHEMBL1586136 CHEMBL1551601 CHEMBL602627 CHEMBL1472671 CHEMBL1604751 CHEMBL1894553 CHEMBL181185 CHEMBL251138 CHEMBL1341013 CHEMBL245853 CHEMBL395677 CHEMBL247147 CHEMBL1899250 CHEMBL247352 CHEMBL245890 CHEMBL395474 CHEMBL251328 CHEMBL397645 CHEMBL247550 CHEMBL251330 CHEMBL393042 CHEMBL392838 CHEMBL251730 CHEMBL246921 CHEMBL249896 CHEMBL1531433 CHEMBL1578787 CHEMBL247327 CHEMBL428047 CHEMBL245684 CHEMBL1332197 CHEMBL247144 CHEMBL251744 CHEMBL1512318 CHEMBL247319 CHEMBL1394383 CHEMBL1443121 CHEMBL245881
253 . 1 21 23 1.20 S(-C)-c1:n:c2:s:c(-C):c(-C-C):c:2:c(:n:1-c1:c:c:c:c:c:1)=O
#   query=CHEMBL346196 num hits=100 minimum score=0.87 
#  Using CHEMBL346196 CHEMBL148452 CHEMBL357804 CHEMBL345275 CHEMBL208429 CHEMBL423219 CHEMBL148795 CHEMBL359308 CHEMBL148861 CHEMBL345488 CHEMBL148674 CHEMBL355944 CHEMBL148649 CHEMBL357979 CHEMBL149434 CHEMBL208315 CHEMBL345986 CHEMBL358872 CHEMBL515637 CHEMBL504813 CHEMBL436024 CHEMBL358163 CHEMBL436456 CHEMBL359148 CHEMBL514705 CHEMBL358155 CHEMBL514841 CHEMBL356606 CHEMBL477548 CHEMBL347052 CHEMBL361552 CHEMBL149952 CHEMBL425869 CHEMBL425697 CHEMBL179966 CHEMBL178675 CHEMBL180063 CHEMBL178140 CHEMBL178187 CHEMBL356691 CHEMBL514692 CHEMBL179118 CHEMBL148500 CHEMBL424500 CHEMBL434131 CHEMBL433767 CHEMBL148567 CHEMBL477549 CHEMBL347957 CHEMBL148479 CHEMBL1205772 CHEMBL433701 CHEMBL179658 CHEMBL446349 CHEMBL179309 CHEMBL479251 CHEMBL148741 CHEMBL435488 CHEMBL356729 CHEMBL475071 CHEMBL178405 CHEMBL148665 CHEMBL348463 CHEMBL514846 CHEMBL477156 CHEMBL477157 CHEMBL148041 CHEMBL506485 CHEMBL423762 CHEMBL1207648 CHEMBL514656 CHEMBL146229 CHEMBL146572 CHEMBL474874 CHEMBL425696 CHEMBL423947 CHEMBL359067 CHEMBL149889 CHEMBL180576 CHEMBL430348 CHEMBL178260 CHEMBL149538 CHEMBL149430 CHEMBL477794 CHEMBL347543 CHEMBL342329 CHEMBL356438 CHEMBL148807 CHEMBL151669 CHEMBL149595 CHEMBL357394 CHEMBL356814 CHEMBL1343254 CHEMBL146924 CHEMBL149206 CHEMBL201428 CHEMBL149271 CHEMBL149779 CHEMBL445135 CHEMBL347748
254 . 1 15 16 0.26 n1(-C-C):c:c(-C-C(-N)=O):c2:c:c:c:c:c:1:2
#   query=CHEMBL1083433 num hits=2 minimum score=0.92 
#  Using CHEMBL1083433 CHEMBL1371311
255 . 1 18 20 0.19 N1-C-C-C-C-C-1-C-C-c1:n:c2:c:c:c:c:c:2:c:c:1
#   query=CHEMBL105614 num hits=2 minimum score=0.87 
#  Using CHEMBL105614 CHEMBL324440
256 . 1 19 21 0.22 F-c1:c:c:c2:n:c(-C3-O-C-C(-N=3)-C(-N-O)=O):c:c:2:c:1
#   query=CHEMBL212511 num hits=100 minimum score=0.87 
#  Using CHEMBL212511 CHEMBL210290 CHEMBL208941 CHEMBL209337 CHEMBL1369162 CHEMBL209249 CHEMBL280469 CHEMBL439325 CHEMBL211182 CHEMBL1587906 CHEMBL209284 CHEMBL211656 CHEMBL211951 CHEMBL208649 CHEMBL1702307 CHEMBL1876345 CHEMBL211057 CHEMBL1428011 CHEMBL212361 CHEMBL445399 CHEMBL376963 CHEMBL1595174 CHEMBL1604031 CHEMBL1517666 CHEMBL1893347 CHEMBL1715843 CHEMBL573150 CHEMBL1482843 CHEMBL209178 CHEMBL575988 CHEMBL1335744 CHEMBL1885250 CHEMBL437303 CHEMBL578164 CHEMBL1545458 CHEMBL436931 CHEMBL1379609 CHEMBL507603 CHEMBL1543161 CHEMBL1716101 CHEMBL211547 CHEMBL1613223 CHEMBL1723916 CHEMBL578597 CHEMBL1372794 CHEMBL1494591 CHEMBL1486701 CHEMBL1595230 CHEMBL1880729 CHEMBL575561 CHEMBL211612 CHEMBL1893674 CHEMBL1583750 CHEMBL1372560 CHEMBL1506809 CHEMBL1449797 CHEMBL1467240 CHEMBL1727968 CHEMBL1341566 CHEMBL217188 CHEMBL1528922 CHEMBL1559894 CHEMBL211537 CHEMBL1556659 CHEMBL1411657 CHEMBL1576703 CHEMBL1607473 CHEMBL1700940 CHEMBL380109 CHEMBL426323 CHEMBL1465509 CHEMBL584000 CHEMBL385187 CHEMBL1886934 CHEMBL1319388 CHEMBL1599244 CHEMBL1374102 CHEMBL217058 CHEMBL1883999 CHEMBL462227 CHEMBL1419170 CHEMBL444096 CHEMBL1399746 CHEMBL1527252 CHEMBL1558446 CHEMBL16411 CHEMBL1511778 CHEMBL1547319 CHEMBL1465577 CHEMBL1563067 CHEMBL1334361 CHEMBL1865068 CHEMBL1701792 CHEMBL1728374 CHEMBL1597740 CHEMBL1498357 CHEMBL1896322 CHEMBL1906677 CHEMBL1734370 CHEMBL377528
257 . 1 17 17 0.23 N1-C(-c(:c):c:c:c)-C(-C(-O-C)=O)=C(-N-C-1=O)-C
#   query=CHEMBL409274 num hits=49 minimum score=0.81 
#  Using CHEMBL409274 CHEMBL439413 CHEMBL409155 CHEMBL401702 CHEMBL403187 CHEMBL256740 CHEMBL256535 CHEMBL257818 CHEMBL255238 CHEMBL256317 CHEMBL257819 CHEMBL401611 CHEMBL256739 CHEMBL471795 CHEMBL258382 CHEMBL256533 CHEMBL402818 CHEMBL253755 CHEMBL480839 CHEMBL256318 CHEMBL480222 CHEMBL480641 CHEMBL480838 CHEMBL518942 CHEMBL476746 CHEMBL516913 CHEMBL479470 CHEMBL479835 CHEMBL480223 CHEMBL375012 CHEMBL401703 CHEMBL257194 CHEMBL517677 CHEMBL513913 CHEMBL514041 CHEMBL477617 CHEMBL476127 CHEMBL477173 CHEMBL515166 CHEMBL515456 CHEMBL479058 CHEMBL475918 CHEMBL477405 CHEMBL476134 CHEMBL477404 CHEMBL476150 CHEMBL477817 CHEMBL476149 CHEMBL475919
258 . 1 14 15 0.18 s1:c2:n:c:c(-C#N):c(-N-C):c:2:c:c:1-C
#   query=CHEMBL1520247 num hits=9 minimum score=0.82 
#  Using CHEMBL1520247 CHEMBL1365425 CHEMBL1509327 CHEMBL1600360 CHEMBL1468055 CHEMBL1538739 CHEMBL1305741 CHEMBL1538342 CHEMBL1377938
259 . 1 17 19 0.23 S(-c1:c:c:c:c:c:1)-c1:n:c:n:c2:o:n:c(-C):c:2:1
#   query=CHEMBL237105 num hits=9 minimum score=0.82 
#  Using CHEMBL237105 CHEMBL395903 CHEMBL391162 CHEMBL391159 CHEMBL237104 CHEMBL236677 CHEMBL236478 CHEMBL398098 CHEMBL237106
260 . 1 17 18 0.13 N(-C-c1:c:c:c:c:c:1)-C1-O-C(-C)(-C-C)-C(-N=1)=O
#   query=CHEMBL175713 num hits=76 minimum score=0.80 
#  Using CHEMBL175713 CHEMBL177654 CHEMBL177449 CHEMBL178639 CHEMBL175927 CHEMBL177676 CHEMBL175568 CHEMBL368983 CHEMBL177710 CHEMBL368092 CHEMBL175569 CHEMBL177459 CHEMBL425685 CHEMBL425349 CHEMBL353323 CHEMBL366472 CHEMBL361680 CHEMBL188897 CHEMBL186003 CHEMBL1090124 CHEMBL188564 CHEMBL177441 CHEMBL364612 CHEMBL186322 CHEMBL360178 CHEMBL186885 CHEMBL445139 CHEMBL188470 CHEMBL177711 CHEMBL368488 CHEMBL408465 CHEMBL368619 CHEMBL113142 CHEMBL1628684 CHEMBL188305 CHEMBL186046 CHEMBL362513 CHEMBL186725 CHEMBL186293 CHEMBL185888 CHEMBL426068 CHEMBL184678 CHEMBL173941 CHEMBL187586 CHEMBL175564 CHEMBL189293 CHEMBL360729 CHEMBL188982 CHEMBL175818 CHEMBL426782 CHEMBL369550 CHEMBL175298 CHEMBL188424 CHEMBL187810 CHEMBL184061 CHEMBL187366 CHEMBL365303 CHEMBL440381 CHEMBL359641 CHEMBL361229 CHEMBL369070 CHEMBL177609 CHEMBL368620 CHEMBL175645 CHEMBL173672 CHEMBL435099 CHEMBL360840 CHEMBL186234 CHEMBL360619 CHEMBL184309 CHEMBL368827 CHEMBL368070 CHEMBL364988 CHEMBL361275 CHEMBL176039 CHEMBL177943
261 . 1 17 19 0.47 o1:c:c:c:c:1-c1:n:c2:n:c(-N-C):n:c(-N):n:2:n:1
#   query=CHEMBL1632572 num hits=9 minimum score=0.93 
#  Using CHEMBL1632572 CHEMBL1632571 CHEMBL1632566 CHEMBL1632573 CHEMBL1632569 CHEMBL1632570 CHEMBL1632567 CHEMBL1632568 CHEMBL1632565
262 . 1 22 24 0.23 n1(-C-C(-O)-c2:c:c:c:c:c:2):n:c(-c2:c:c:c:c:c:2):c:c:1-C-O
#   query=CHEMBL1716572 num hits=100 minimum score=0.88 
#  Using CHEMBL1716572 CHEMBL1482051 CHEMBL1885061 CHEMBL1327515 CHEMBL1866811 CHEMBL1340164 CHEMBL1372430 CHEMBL1404960 CHEMBL1716152 CHEMBL1531492 CHEMBL1712441 CHEMBL1542209 CHEMBL1512130 CHEMBL1522945 CHEMBL1336552 CHEMBL1523999 CHEMBL1306907 CHEMBL1706595 CHEMBL1315191 CHEMBL1318587 CHEMBL1350686 CHEMBL1339649 CHEMBL1904008 CHEMBL1903655 CHEMBL1592150 CHEMBL1345900 CHEMBL1396430 CHEMBL1877575 CHEMBL1879468 CHEMBL1425318 CHEMBL1886211 CHEMBL1503031 CHEMBL1514425 CHEMBL1513252 CHEMBL1482954 CHEMBL1869135 CHEMBL1590265 CHEMBL1877842 CHEMBL1477598 CHEMBL1510694 CHEMBL1460504 CHEMBL1516581 CHEMBL1344568 CHEMBL499925 CHEMBL263464 CHEMBL268828 CHEMBL386533 CHEMBL386790 CHEMBL412043 CHEMBL406741 CHEMBL437228 CHEMBL437993 CHEMBL441178 CHEMBL438458 CHEMBL454725 CHEMBL505509 CHEMBL505204 CHEMBL413400 CHEMBL410583 CHEMBL506038 CHEMBL406712 CHEMBL437218 CHEMBL267903 CHEMBL410207 CHEMBL408067 CHEMBL410753 CHEMBL409601 CHEMBL265062 CHEMBL264468 CHEMBL506486 CHEMBL406052 CHEMBL415819 CHEMBL525576 CHEMBL405659 CHEMBL499234 CHEMBL439115 CHEMBL405809 CHEMBL413836 CHEMBL408555 CHEMBL405768 CHEMBL411840 CHEMBL1429383 CHEMBL1397273 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL374959 CHEMBL405058 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL436898 CHEMBL437607 CHEMBL1207498 CHEMBL524689 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL413404
263 . 1 8 7 0.15 N(-C)-C(-C)-C-C-O-C
#   query=CHEMBL49144 num hits=21 minimum score=0.81 
#  Using CHEMBL49144 CHEMBL49463 CHEMBL298343 CHEMBL48785 CHEMBL300057 CHEMBL48542 CHEMBL49712 CHEMBL48476 CHEMBL49660 CHEMBL51473 CHEMBL297498 CHEMBL48590 CHEMBL46031 CHEMBL49741 CHEMBL48983 CHEMBL48325 CHEMBL48932 CHEMBL297574 CHEMBL49874 CHEMBL301516 CHEMBL48883
264 . 1 29 30 1.24 O=C(-N(-C-C)-C-C)-c1:c:c:c(-C(-N(-C-C)-C-C-N-C-C)=N-c2:c:c:c:c:c:2):c:c:1
#   query=CHEMBL1830988 num hits=16 minimum score=0.81 
#  Using CHEMBL1830988 CHEMBL1830985 CHEMBL1830993 CHEMBL597497 CHEMBL1830990 CHEMBL1830989 CHEMBL1828654 CHEMBL1830987 CHEMBL1830986 CHEMBL1830995 CHEMBL1830994 CHEMBL597422 CHEMBL1830992 CHEMBL596606 CHEMBL1830991 CHEMBL528696
265 . 1 18 20 0.22 N(-c1:c:c:n:c2:c:c:c:c:c:2:1)-C-c1:c:c:c:c:c:1
#   query=CHEMBL346260 num hits=4 minimum score=0.89 
#  Using CHEMBL346260 CHEMBL158244 CHEMBL435637 CHEMBL157207
266 . 1 28 31 0.77 O=C(-N-C)-C=C(-c1:c:c:c:c:c:1)-c1:c:c:c2:n:c(-N):c(-c3:c:c:c:c:c:3):n:2:c:1
#   query=CHEMBL1532319 num hits=2 minimum score=0.82 
#  Using CHEMBL1532319 CHEMBL1489359
267 . 1 17 18 0.10 Cl-c1:n:c2:n(-C-C):c(-C(-F)(-F)-F):n:c:2:n:c:1-Cl
#   query=CHEMBL1718032 num hits=10 minimum score=0.80 
#  Using CHEMBL1718032 CHEMBL1321928 CHEMBL1343085 CHEMBL1874616 CHEMBL1388297 CHEMBL84471 CHEMBL82234 CHEMBL313967 CHEMBL1569083 CHEMBL1605995
268 . 1 13 14 0.13 N1(-c2:c:c:c:c:c:2-C(-C-1=O)=O)-C-C
#   query=CHEMBL1478626 num hits=100 minimum score=0.93 
#  Using CHEMBL1478626 CHEMBL1883628 CHEMBL1407636 CHEMBL1425340 CHEMBL1586374 CHEMBL1518484 CHEMBL1707636 CHEMBL1604862 CHEMBL1535987 CHEMBL1734836 CHEMBL1599814 CHEMBL1397920 CHEMBL1610160 CHEMBL1525799 CHEMBL1402854 CHEMBL1544399 CHEMBL1378340 CHEMBL1496850 CHEMBL1407665 CHEMBL1525962 CHEMBL1489865 CHEMBL1608725 CHEMBL1344338 CHEMBL1428123 CHEMBL1729006 CHEMBL1511046 CHEMBL1578361 CHEMBL1438291 CHEMBL1327777 CHEMBL1587399 CHEMBL1602024 CHEMBL1331341 CHEMBL1606003 CHEMBL1389429 CHEMBL1404511 CHEMBL1563498 CHEMBL1547272 CHEMBL1582134 CHEMBL1572669 CHEMBL1527807 CHEMBL1352465 CHEMBL1584955 CHEMBL235637 CHEMBL1576217 CHEMBL1594498 CHEMBL1501438 CHEMBL1574729 CHEMBL1314053 CHEMBL1409222 CHEMBL1307438 CHEMBL1561333 CHEMBL1581469 CHEMBL1470300 CHEMBL1481455 CHEMBL1422345 CHEMBL1346015 CHEMBL1490007 CHEMBL1605561 CHEMBL1485393 CHEMBL1424538 CHEMBL1582307 CHEMBL1373602 CHEMBL1340944 CHEMBL1328509 CHEMBL430168 CHEMBL1312109 CHEMBL1467406 CHEMBL1467174 CHEMBL1447863 CHEMBL1559829 CHEMBL1347701 CHEMBL1495252 CHEMBL1345083 CHEMBL1374123 CHEMBL1442411 CHEMBL1541029 CHEMBL438489 CHEMBL1425600 CHEMBL1867320 CHEMBL1605694 CHEMBL1601252 CHEMBL1564547 CHEMBL1465378 CHEMBL1424316 CHEMBL1594284 CHEMBL1428859 CHEMBL1425797 CHEMBL1393920 CHEMBL1562843 CHEMBL1458327 CHEMBL1379798 CHEMBL1349428 CHEMBL1470290 CHEMBL1544885 CHEMBL1442639 CHEMBL1347595 CHEMBL1450219 CHEMBL1450861 CHEMBL1537495 CHEMBL1537295
269 . 1 17 17 0.29 N1(-c:n)-C(-C(-O)=C(-C(-C)=O)-C-1-c(:c):c:c:c)=O
#   query=CHEMBL347336 num hits=11 minimum score=0.82 
#  Using CHEMBL347336 CHEMBL154541 CHEMBL29835 CHEMBL154319 CHEMBL348034 CHEMBL155109 CHEMBL435034 CHEMBL152842 CHEMBL347914 CHEMBL155460 CHEMBL155211
270 . 1 17 19 0.18 N(-n1:c:c:c2:c:c:c:c:c:1:2)(-C)-c1:c:c:n:c:c:1
#   query=CHEMBL265228 num hits=71 minimum score=0.80 
#  Using CHEMBL265228 CHEMBL293609 CHEMBL64974 CHEMBL293630 CHEMBL65813 CHEMBL66591 CHEMBL62513 CHEMBL293680 CHEMBL62973 CHEMBL65867 CHEMBL304906 CHEMBL63134 CHEMBL62172 CHEMBL65640 CHEMBL63117 CHEMBL62427 CHEMBL62940 CHEMBL66653 CHEMBL62125 CHEMBL303791 CHEMBL63236 CHEMBL62613 CHEMBL61464 CHEMBL62547 CHEMBL431551 CHEMBL66365 CHEMBL302184 CHEMBL65726 CHEMBL65123 CHEMBL61402 CHEMBL303299 CHEMBL62864 CHEMBL66203 CHEMBL62728 CHEMBL62730 CHEMBL64919 CHEMBL65326 CHEMBL41815 CHEMBL293636 CHEMBL64181 CHEMBL293416 CHEMBL288507 CHEMBL418501 CHEMBL62657 CHEMBL290812 CHEMBL444317 CHEMBL63659 CHEMBL10615 CHEMBL64022 CHEMBL10350 CHEMBL304003 CHEMBL62850 CHEMBL41349 CHEMBL62561 CHEMBL65288 CHEMBL294587 CHEMBL64091 CHEMBL10382 CHEMBL59663 CHEMBL440863 CHEMBL62550 CHEMBL63131 CHEMBL294313 CHEMBL62478 CHEMBL66197 CHEMBL66190 CHEMBL64964 CHEMBL62434 CHEMBL65281 CHEMBL304700 CHEMBL292963
271 . 1 16 17 0.41 N1(-C)-C(-c2:c:c:c:c:c:2-C(-C-C=O)-C-1=O)=O
#   query=CHEMBL1873437 num hits=4 minimum score=0.82 
#  Using CHEMBL1873437 CHEMBL1900799 CHEMBL1882203 CHEMBL1883424
272 . 1 16 17 0.05 Cl-c1:n(-C-C(-c2:c:c:c:c:c:2)=O):c:c:c:c:1
#   query=CHEMBL398219 num hits=100 minimum score=0.87 
#  Using CHEMBL398219 CHEMBL243126 CHEMBL242442 CHEMBL243575 CHEMBL442258 CHEMBL388702 CHEMBL243576 CHEMBL388928 CHEMBL242225 CHEMBL242224 CHEMBL398220 CHEMBL243574 CHEMBL397966 CHEMBL386810 CHEMBL611140 CHEMBL611403 CHEMBL414603 CHEMBL409172 CHEMBL394842 CHEMBL452819 CHEMBL459041 CHEMBL410574 CHEMBL129897 CHEMBL525264 CHEMBL268154 CHEMBL1681929 CHEMBL1697757 CHEMBL125858 CHEMBL265802 CHEMBL407287 CHEMBL1207455 CHEMBL56873 CHEMBL476540 CHEMBL390173 CHEMBL1269237 CHEMBL448563 CHEMBL318858 CHEMBL609746 CHEMBL610614 CHEMBL610615 CHEMBL609998 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL1187863 CHEMBL1187512 CHEMBL292396 CHEMBL409245 CHEMBL498890 CHEMBL499474 CHEMBL1187552 CHEMBL409210 CHEMBL406900 CHEMBL1187355 CHEMBL1360944 CHEMBL1610129 CHEMBL1709839 CHEMBL557752 CHEMBL1196648 CHEMBL241293 CHEMBL266843 CHEMBL263823 CHEMBL263824 CHEMBL269714 CHEMBL314261 CHEMBL384415
273 . 1 5 4 0.10 c(-C)(:c):c:c
#   query=CHEMBL1334554 num hits=100 minimum score=0.91 
#  Using CHEMBL1334554 CHEMBL1583940 CHEMBL1427351 CHEMBL1573497 CHEMBL1510388 CHEMBL1526875 CHEMBL1730519 CHEMBL1460235 CHEMBL1589198 CHEMBL1584113 CHEMBL1554859 CHEMBL1878360 CHEMBL1341031 CHEMBL1716345 CHEMBL1303175 CHEMBL1599800 CHEMBL391716 CHEMBL1409445 CHEMBL1459440 CHEMBL1401831 CHEMBL1451313 CHEMBL1518231 CHEMBL1419438 CHEMBL1402855 CHEMBL1365333 CHEMBL1530444 CHEMBL1332167 CHEMBL1527677 CHEMBL239864 CHEMBL1506490 CHEMBL1596239 CHEMBL1389647 CHEMBL1381303 CHEMBL1492290 CHEMBL1577295 CHEMBL1601687 CHEMBL1526101 CHEMBL1371142 CHEMBL1533309 CHEMBL441145 CHEMBL1387672 CHEMBL240953 CHEMBL239230 CHEMBL1469129 CHEMBL240951 CHEMBL392941 CHEMBL399804 CHEMBL86719 CHEMBL1698638 CHEMBL1549835 CHEMBL1556945 CHEMBL1559780 CHEMBL1530580 CHEMBL237279 CHEMBL1509592 CHEMBL401028 CHEMBL1459379 CHEMBL1438791 CHEMBL237280 CHEMBL1357632 CHEMBL1500715 CHEMBL1461304 CHEMBL1316471 CHEMBL399805 CHEMBL1360145 CHEMBL1506857 CHEMBL239018 CHEMBL1567715 CHEMBL240952 CHEMBL1906342 CHEMBL391718 CHEMBL1477224 CHEMBL239444 CHEMBL1460690 CHEMBL1707231 CHEMBL1594997 CHEMBL392909 CHEMBL241382 CHEMBL1305249 CHEMBL1504103 CHEMBL1893936 CHEMBL1391801 CHEMBL1545963 CHEMBL239233 CHEMBL1581248 CHEMBL1312101 CHEMBL1892088 CHEMBL1387318 CHEMBL1558724 CHEMBL1441821 CHEMBL1906533 CHEMBL241593 CHEMBL1422908 CHEMBL1499760 CHEMBL1877204 CHEMBL392335 CHEMBL1537671 CHEMBL235352 CHEMBL1411730 CHEMBL393588
274 . 1 17 18 0.59 O=c1:n:c(:c2:n(-C-C):c(-N-C-C):n:c:2:n:1-C)=O
#   query=CHEMBL131112 num hits=100 minimum score=0.82 
#  Using CHEMBL131112 CHEMBL130736 CHEMBL130970 CHEMBL337478 CHEMBL338225 CHEMBL132281 CHEMBL129846 CHEMBL128643 CHEMBL421906 CHEMBL16021 CHEMBL128490 CHEMBL132215 CHEMBL336188 CHEMBL128244 CHEMBL278247 CHEMBL419959 CHEMBL336106 CHEMBL128297 CHEMBL130794 CHEMBL338574 CHEMBL274263 CHEMBL128614 CHEMBL128120 CHEMBL16079 CHEMBL130793 CHEMBL336743 CHEMBL128826 CHEMBL159003 CHEMBL340434 CHEMBL130935 CHEMBL128940 CHEMBL128119 CHEMBL337186 CHEMBL351365 CHEMBL661 CHEMBL336347 CHEMBL162306 CHEMBL129535 CHEMBL16271 CHEMBL279843 CHEMBL646 CHEMBL328250 CHEMBL436197 CHEMBL128707 CHEMBL555382 CHEMBL339512 CHEMBL131061 CHEMBL338452 CHEMBL1589649 CHEMBL334779 CHEMBL132458 CHEMBL339844 CHEMBL1597108 CHEMBL1402876 CHEMBL103885 CHEMBL130554 CHEMBL20577 CHEMBL20914 CHEMBL335260 CHEMBL338498 CHEMBL553140 CHEMBL347386 CHEMBL1360931 CHEMBL128424 CHEMBL1453384 CHEMBL1451229 CHEMBL335625 CHEMBL131585 CHEMBL435617 CHEMBL433852 CHEMBL337244 CHEMBL1549263 CHEMBL346048 CHEMBL475204 CHEMBL285674 CHEMBL131398 CHEMBL1868620 CHEMBL16778 CHEMBL131300 CHEMBL16369 CHEMBL1313 CHEMBL16470 CHEMBL277310 CHEMBL17026 CHEMBL16228 CHEMBL273994 CHEMBL278225 CHEMBL1468243 CHEMBL434622 CHEMBL337418 CHEMBL1730249 CHEMBL16241 CHEMBL277088 CHEMBL279369 CHEMBL544433 CHEMBL15884 CHEMBL350250 CHEMBL16282 CHEMBL1881764 CHEMBL20344
275 . 1 19 20 0.89 n1(-c2:c:c:c:c:c:2-C-c:c:c:c:c):c:n:n:c:1-C-N
## Total: 275/237.7s (1.2/s) Complete: 272/147.7s (1.8/s) Incomplete: 0/0.0s Fail: 3 Kill: 0
#   query=CHEMBL416310 num hits=80 minimum score=0.80 
#  Using CHEMBL416310 CHEMBL55037 CHEMBL299427 CHEMBL299509 CHEMBL36225 CHEMBL286563 CHEMBL542187 CHEMBL415947 CHEMBL291266 CHEMBL286237 CHEMBL287038 CHEMBL543630 CHEMBL34356 CHEMBL37656 CHEMBL35055 CHEMBL145586 CHEMBL34609 CHEMBL37843 CHEMBL141382 CHEMBL144934 CHEMBL451953 CHEMBL503459 CHEMBL452183 CHEMBL447772 CHEMBL102514 CHEMBL141937 CHEMBL446505 CHEMBL169949 CHEMBL34432 CHEMBL160584 CHEMBL35693 CHEMBL35477 CHEMBL499518 CHEMBL142614 CHEMBL1711245 CHEMBL356602 CHEMBL145195 CHEMBL34466 CHEMBL159135 CHEMBL287062 CHEMBL1288482 CHEMBL160614 CHEMBL35852 CHEMBL35098 CHEMBL36509 CHEMBL158381 CHEMBL345716 CHEMBL1290399 CHEMBL287225 CHEMBL285860 CHEMBL345599 CHEMBL155986 CHEMBL34407 CHEMBL418418 CHEMBL349579 CHEMBL100544 CHEMBL568363 CHEMBL143532 CHEMBL157935 CHEMBL434643 CHEMBL141654 CHEMBL348593 CHEMBL1731880 CHEMBL448866 CHEMBL144980 CHEMBL505697 CHEMBL448123 CHEMBL157068 CHEMBL144470 CHEMBL453718 CHEMBL358308 CHEMBL454016 CHEMBL502654 CHEMBL156735 CHEMBL350028 CHEMBL609682 CHEMBL104423 CHEMBL145331 CHEMBL206718 CHEMBL146276
276 . 1 15 16 0.38 O=C(-N-C-C)-c1:c:c:c:c2:c:c:c:n:c:2:1
#   query=CHEMBL136482 num hits=100 minimum score=0.82 
#  Using CHEMBL136482 CHEMBL342671 CHEMBL136426 CHEMBL123128 CHEMBL333187 CHEMBL124218 CHEMBL122843 CHEMBL188679 CHEMBL442376 CHEMBL6323 CHEMBL125604 CHEMBL121824 CHEMBL189398 CHEMBL189868 CHEMBL1203230 CHEMBL123143 CHEMBL586106 CHEMBL366103 CHEMBL333109 CHEMBL266081 CHEMBL188507 CHEMBL333807 CHEMBL384790 CHEMBL1203227 CHEMBL340567 CHEMBL186964 CHEMBL186330 CHEMBL125372 CHEMBL216443 CHEMBL421097 CHEMBL188535 CHEMBL136561 CHEMBL1226 CHEMBL386374 CHEMBL52439 CHEMBL546591 CHEMBL1895970 CHEMBL1895209 CHEMBL527902 CHEMBL467176 CHEMBL558023 CHEMBL263289 CHEMBL546109 CHEMBL121943 CHEMBL300972 CHEMBL6340 CHEMBL137903 CHEMBL447227 CHEMBL1189676 CHEMBL268768 CHEMBL545475 CHEMBL263077 CHEMBL539527 CHEMBL6366 CHEMBL541592 CHEMBL144224 CHEMBL50746 CHEMBL136060 CHEMBL569864 CHEMBL1901780 CHEMBL6358 CHEMBL335114 CHEMBL6347 CHEMBL342200 CHEMBL134271 CHEMBL543422 CHEMBL343283 CHEMBL1213706 CHEMBL558995 CHEMBL6306 CHEMBL335637 CHEMBL138681 CHEMBL144263 CHEMBL135797 CHEMBL556384 CHEMBL542898 CHEMBL6348 CHEMBL544778 CHEMBL1891821 CHEMBL363064 CHEMBL136123 CHEMBL135689 CHEMBL1203234 CHEMBL298946 CHEMBL6290 CHEMBL544136 CHEMBL6314 CHEMBL2 CHEMBL469049 CHEMBL144000 CHEMBL341665 CHEMBL188185 CHEMBL357669 CHEMBL264721 CHEMBL1890204 CHEMBL384083 CHEMBL6321 CHEMBL1829299 CHEMBL6218 CHEMBL538781
277 . 1 18 19 0.46 O(-C)-c1:c:c2:n:c(-N-C-C):n:c(-N):c:2:c:c:1-O-C
#   query=CHEMBL1819461 num hits=100 minimum score=0.82 
#  Using CHEMBL1819461 CHEMBL1819457 CHEMBL1819460 CHEMBL1819458 CHEMBL1819456 CHEMBL1819459 CHEMBL372222 CHEMBL193999 CHEMBL191425 CHEMBL190301 CHEMBL365541 CHEMBL190525 CHEMBL189437 CHEMBL192941 CHEMBL372073 CHEMBL192603 CHEMBL1819453 CHEMBL190586 CHEMBL192993 CHEMBL190032 CHEMBL192659 CHEMBL190384 CHEMBL1819452 CHEMBL411275 CHEMBL259870 CHEMBL1819455 CHEMBL192119 CHEMBL57163 CHEMBL190034 CHEMBL260051 CHEMBL410934 CHEMBL452454 CHEMBL259871 CHEMBL407179 CHEMBL258979 CHEMBL466828 CHEMBL259057 CHEMBL260221 CHEMBL408048 CHEMBL466652 CHEMBL259874 CHEMBL1171381 CHEMBL259581 CHEMBL1819454 CHEMBL95605 CHEMBL386005 CHEMBL428604 CHEMBL409481 CHEMBL409443 CHEMBL203359 CHEMBL261212 CHEMBL415774 CHEMBL258948 CHEMBL301707 CHEMBL259580 CHEMBL317555 CHEMBL223842 CHEMBL199384 CHEMBL412112 CHEMBL438253 CHEMBL201707 CHEMBL201054 CHEMBL412275 CHEMBL382764 CHEMBL203148 CHEMBL377485 CHEMBL262333 CHEMBL259056 CHEMBL201128 CHEMBL370365 CHEMBL409440 CHEMBL55338 CHEMBL407372 CHEMBL199834 CHEMBL199326 CHEMBL319972 CHEMBL201157 CHEMBL377434 CHEMBL199999 CHEMBL201293 CHEMBL199898 CHEMBL380901 CHEMBL201791 CHEMBL1819471 CHEMBL201024 CHEMBL99879 CHEMBL201321 CHEMBL212416 CHEMBL199327 CHEMBL425395 CHEMBL201749 CHEMBL402474 CHEMBL201611 CHEMBL370629 CHEMBL425755 CHEMBL199722 CHEMBL201447 CHEMBL202869 CHEMBL201679 CHEMBL1831063
278 . 1 10 9 0.12 O=c(:n:c:c:c):n(-C):c=O
#   query=CHEMBL141652 num hits=100 minimum score=0.91 
#  Using CHEMBL141652 CHEMBL123493 CHEMBL120992 CHEMBL122769 CHEMBL15416 CHEMBL142644 CHEMBL142484 CHEMBL164307 CHEMBL142597 CHEMBL423458 CHEMBL275412 CHEMBL122717 CHEMBL163637 CHEMBL163119 CHEMBL422195 CHEMBL122252 CHEMBL142362 CHEMBL163589 CHEMBL171200 CHEMBL356961 CHEMBL159971 CHEMBL161983 CHEMBL170419 CHEMBL171308 CHEMBL162121 CHEMBL165112 CHEMBL162616 CHEMBL350787 CHEMBL358570 CHEMBL161145 CHEMBL162117 CHEMBL349731 CHEMBL349503 CHEMBL423809 CHEMBL159998 CHEMBL343603 CHEMBL231016 CHEMBL230813 CHEMBL136779 CHEMBL230916 CHEMBL230812 CHEMBL1256815 CHEMBL388489 CHEMBL388488 CHEMBL111246 CHEMBL517738 CHEMBL1257048 CHEMBL266348 CHEMBL7391 CHEMBL345891 CHEMBL187796 CHEMBL141308 CHEMBL573576 CHEMBL578217 CHEMBL187677 CHEMBL425184 CHEMBL6894 CHEMBL190561 CHEMBL189154 CHEMBL363725 CHEMBL364199 CHEMBL190167 CHEMBL574953 CHEMBL578442 CHEMBL184167 CHEMBL440119 CHEMBL366198 CHEMBL190522 CHEMBL46664 CHEMBL365112 CHEMBL1096322 CHEMBL190119 CHEMBL48393 CHEMBL187837 CHEMBL1222951 CHEMBL193166 CHEMBL7265 CHEMBL1222952 CHEMBL369887 CHEMBL191202 CHEMBL416454 CHEMBL6994 CHEMBL55420 CHEMBL190321 CHEMBL583 CHEMBL189786 CHEMBL450939 CHEMBL503148 CHEMBL370706 CHEMBL277308 CHEMBL1210941 CHEMBL1210940 CHEMBL1222874 CHEMBL1222875 CHEMBL1818713 CHEMBL157744 CHEMBL294685 CHEMBL490871 CHEMBL156705 CHEMBL16030
279 . 1 19 20 0.65 N(-C)(-c1:c:c:c2:c(:c(-C(-O)=O):c:n(-C):c:2:c:1)=O)-C-C
#   query=CHEMBL193034 num hits=100 minimum score=0.93 
#  Using CHEMBL193034 CHEMBL234130 CHEMBL181102 CHEMBL393955 CHEMBL233948 CHEMBL233949 CHEMBL392715 CHEMBL393956 CHEMBL231680 CHEMBL392090 CHEMBL393936 CHEMBL231894 CHEMBL392484 CHEMBL233950 CHEMBL234578 CHEMBL234160 CHEMBL233743 CHEMBL442075 CHEMBL231895 CHEMBL231681 CHEMBL392274 CHEMBL233742 CHEMBL194447 CHEMBL234161 CHEMBL183536 CHEMBL234369 CHEMBL234370 CHEMBL233515 CHEMBL370298 CHEMBL391066 CHEMBL233719 CHEMBL232877 CHEMBL233730 CHEMBL232288 CHEMBL233715 CHEMBL182888 CHEMBL392714 CHEMBL233289 CHEMBL392628 CHEMBL233488 CHEMBL232279 CHEMBL233290 CHEMBL436807 CHEMBL395914 CHEMBL233508 CHEMBL183499 CHEMBL393326 CHEMBL396591 CHEMBL233725 CHEMBL396592 CHEMBL191843 CHEMBL182813 CHEMBL233937 CHEMBL234325 CHEMBL232527 CHEMBL234791 CHEMBL397861 CHEMBL233813 CHEMBL430209 CHEMBL398140 CHEMBL393937 CHEMBL232080 CHEMBL429072 CHEMBL460522 CHEMBL234792 CHEMBL251964 CHEMBL393790 CHEMBL395222 CHEMBL234757 CHEMBL273155 CHEMBL428712 CHEMBL524143 CHEMBL234561 CHEMBL393599 CHEMBL193161 CHEMBL231686 CHEMBL232081 CHEMBL393142 CHEMBL233509 CHEMBL234756 CHEMBL399416 CHEMBL234579 CHEMBL252163 CHEMBL233495 CHEMBL231901 CHEMBL232719 CHEMBL255075 CHEMBL394334 CHEMBL394022 CHEMBL233275 CHEMBL443364 CHEMBL233487 CHEMBL233739 CHEMBL430357 CHEMBL400208 CHEMBL232101 CHEMBL392054 CHEMBL400370 CHEMBL231687 CHEMBL233936
280 . 1 25 27 2.54 S(-N-C1-C-c2:c:c(-C):c:c:c:2-N(-C-c2:n:c:n:c:2)-C-1)(-c(:n:c):c)(=O)=O
#   query=CHEMBL517866 num hits=33 minimum score=0.80 
#  Using CHEMBL517866 CHEMBL1808302 CHEMBL353357 CHEMBL515842 CHEMBL1814703 CHEMBL455906 CHEMBL348954 CHEMBL457389 CHEMBL423449 CHEMBL1814705 CHEMBL431156 CHEMBL514724 CHEMBL571843 CHEMBL104042 CHEMBL585721 CHEMBL571610 CHEMBL583881 CHEMBL571862 CHEMBL304616 CHEMBL430441 CHEMBL302977 CHEMBL542150 CHEMBL1196093 CHEMBL72180 CHEMBL544292 CHEMBL50098 CHEMBL567855 CHEMBL324418 CHEMBL106027 CHEMBL323281 CHEMBL567213 CHEMBL1897954 CHEMBL321289
281 . 1 15 16 0.33 N1-C-C-C(-c2:c:c:c:c:c:2-O)(-C-C)-C-C-1
#   query=CHEMBL171762 num hits=100 minimum score=0.82 
#  Using CHEMBL171762 CHEMBL354590 CHEMBL354326 CHEMBL171131 CHEMBL354979 CHEMBL172692 CHEMBL171309 CHEMBL1097849 CHEMBL170297 CHEMBL1098194 CHEMBL1098660 CHEMBL1097850 CHEMBL1089805 CHEMBL1098218 CHEMBL1096815 CHEMBL1098217 CHEMBL1090133 CHEMBL1098498 CHEMBL1096828 CHEMBL168309 CHEMBL1388678 CHEMBL1090134 CHEMBL23970 CHEMBL1090132 CHEMBL23835 CHEMBL341164 CHEMBL23469 CHEMBL221928 CHEMBL6497 CHEMBL287942 CHEMBL44514 CHEMBL223205 CHEMBL221932 CHEMBL1206495 CHEMBL279981 CHEMBL34322 CHEMBL223353 CHEMBL1089867 CHEMBL42324 CHEMBL31634 CHEMBL540955 CHEMBL1098549 CHEMBL22624 CHEMBL278156 CHEMBL276570 CHEMBL97322 CHEMBL21294 CHEMBL139983 CHEMBL23014 CHEMBL19415 CHEMBL1091931 CHEMBL22746 CHEMBL42542 CHEMBL21675 CHEMBL261325 CHEMBL1790157 CHEMBL155651 CHEMBL35408 CHEMBL279213 CHEMBL222932 CHEMBL125689 CHEMBL431339 CHEMBL1288589 CHEMBL22768 CHEMBL1090868 CHEMBL19526 CHEMBL103283 CHEMBL168737 CHEMBL45116 CHEMBL83075 CHEMBL21755 CHEMBL465901 CHEMBL46775 CHEMBL417647 CHEMBL81510 CHEMBL222034 CHEMBL160633 CHEMBL1090869 CHEMBL228353 CHEMBL283456 CHEMBL42522 CHEMBL23707 CHEMBL599827 CHEMBL222790 CHEMBL230748 CHEMBL283589 CHEMBL76628 CHEMBL1162943 CHEMBL343417 CHEMBL498991 CHEMBL222961 CHEMBL283434 CHEMBL1091988 CHEMBL168326 CHEMBL317216 CHEMBL273895 CHEMBL609089 CHEMBL343192 CHEMBL309671 CHEMBL1206800
282 . 1 16 16 0.24 n1(-C(-O-C(-C)-C-O)-C):c:c(-C):c(:n:c:1=O)=O
#   query=CHEMBL1333301 num hits=3 minimum score=0.81 
#  Using CHEMBL1333301 CHEMBL1459340 CHEMBL1515397
283 . 1 26 27 0.10 S(-N-C-C-C(-N-C-C-O-c1:c:c:c:c:c:1-O-C)=O)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL1729198 num hits=100 minimum score=0.88 
#  Using CHEMBL1729198 CHEMBL1549596 CHEMBL1354799 CHEMBL1433674 CHEMBL1884196 CHEMBL1897063 CHEMBL1705142 CHEMBL1544843 CHEMBL1381194 CHEMBL1883254 CHEMBL1476868 CHEMBL1523990 CHEMBL1706014 CHEMBL1863673 CHEMBL1353327 CHEMBL1355008 CHEMBL1554204 CHEMBL1889686 CHEMBL1723634 CHEMBL1699662 CHEMBL1437899 CHEMBL1385594 CHEMBL1864853 CHEMBL1880596 CHEMBL1400783 CHEMBL1557393 CHEMBL1472716 CHEMBL1359032 CHEMBL1532861 CHEMBL1483518 CHEMBL1487057 CHEMBL1706415 CHEMBL1307670 CHEMBL1717399 CHEMBL1698254 CHEMBL1557352 CHEMBL1484700 CHEMBL1497114 CHEMBL1528020 CHEMBL1892357 CHEMBL1523243 CHEMBL1524378 CHEMBL1514030 CHEMBL1554681 CHEMBL1316507 CHEMBL1467560 CHEMBL1713759 CHEMBL1437309 CHEMBL1440000 CHEMBL1412794 CHEMBL1515193 CHEMBL1455770 CHEMBL1873890 CHEMBL1596588 CHEMBL1494275 CHEMBL1427616 CHEMBL1720269 CHEMBL1395619 CHEMBL1339555 CHEMBL1719636 CHEMBL1736635 CHEMBL1707162 CHEMBL1578413 CHEMBL1568272 CHEMBL1699282 CHEMBL1303484 CHEMBL1734276 CHEMBL1709547 CHEMBL1435155 CHEMBL1608399 CHEMBL1895405 CHEMBL1395135 CHEMBL1497984 CHEMBL1712213 CHEMBL1333246 CHEMBL1405798 CHEMBL1600321 CHEMBL1591948 CHEMBL1586465 CHEMBL1434856 CHEMBL1572093 CHEMBL1415951 CHEMBL1318631 CHEMBL1449538 CHEMBL1711015 CHEMBL1472825 CHEMBL1495136 CHEMBL1885414 CHEMBL1534688 CHEMBL1875016 CHEMBL1553943 CHEMBL1700088 CHEMBL1481682 CHEMBL1705584 CHEMBL1436275 CHEMBL1590757 CHEMBL1712310 CHEMBL1491383 CHEMBL1865191 CHEMBL1470419
284 . 1 17 17 0.27 N(-c1:c(:n:c(:n(-C-C):c:1-N)=O)=O)(-C-C)-C(-C)=O
#   query=CHEMBL556306 num hits=8 minimum score=0.82 
#  Using CHEMBL556306 CHEMBL563171 CHEMBL561683 CHEMBL559324 CHEMBL551617 CHEMBL366932 CHEMBL182857 CHEMBL556237
285 . 1 14 15 0.09 Cl-c1:c:c:c2:c(-N-C-C):c:c:n:c:2:c:1
#   query=CHEMBL76030 num hits=5 minimum score=0.80 
#  Using CHEMBL76030 CHEMBL78382 CHEMBL310022 CHEMBL305730 CHEMBL306948
286 . 1 25 28 5.27 N(-C-C)-C(-C1-C-C-C2-C3-C-N=C4-C=C(-O)-C=C-C-4(-C)-C-3-C-C-C-2-1-C)=O
#   query=CHEMBL159564 num hits=100 minimum score=0.92 
#  Using CHEMBL159564 CHEMBL161247 CHEMBL159309 CHEMBL159862 CHEMBL351679 CHEMBL441100 CHEMBL163430 CHEMBL160100 CHEMBL161273 CHEMBL159863 CHEMBL159534 CHEMBL160099 CHEMBL161073 CHEMBL350624 CHEMBL161470 CHEMBL114082 CHEMBL1331045 CHEMBL159289 CHEMBL46518 CHEMBL252743 CHEMBL159872 CHEMBL276083 CHEMBL423422 CHEMBL159748 CHEMBL67464 CHEMBL124194 CHEMBL1683645 CHEMBL75330 CHEMBL1683647 CHEMBL252536 CHEMBL71401 CHEMBL279147 CHEMBL57367 CHEMBL153470 CHEMBL398905 CHEMBL150282 CHEMBL372866 CHEMBL111099 CHEMBL42977 CHEMBL252742 CHEMBL317086 CHEMBL357095 CHEMBL74662 CHEMBL371167 CHEMBL58501 CHEMBL102270 CHEMBL163041 CHEMBL338484 CHEMBL231367 CHEMBL231464 CHEMBL159448 CHEMBL159524 CHEMBL159361 CHEMBL199561 CHEMBL1683648 CHEMBL73060 CHEMBL38765 CHEMBL325389 CHEMBL252947 CHEMBL108868 CHEMBL231369 CHEMBL163441 CHEMBL514906 CHEMBL480107 CHEMBL252949 CHEMBL434351 CHEMBL138917 CHEMBL336670 CHEMBL1683650 CHEMBL162079 CHEMBL159662 CHEMBL159622 CHEMBL162746 CHEMBL41721 CHEMBL231268 CHEMBL390404 CHEMBL112438 CHEMBL337094 CHEMBL136120 CHEMBL153599 CHEMBL153971 CHEMBL19847 CHEMBL231368 CHEMBL19691 CHEMBL439647 CHEMBL337536 CHEMBL149634 CHEMBL345980 CHEMBL160120 CHEMBL59540 CHEMBL286616 CHEMBL206859 CHEMBL344455 CHEMBL205888 CHEMBL555413 CHEMBL239840 CHEMBL352094 CHEMBL231466 CHEMBL492012 CHEMBL161874
287 . 1 18 20 1.53 O1-c2:c:c:c:c(-O):c:2-C2-C-C(-C)=C-C-C-2-C-1(-C)-C
#   query=CHEMBL417543 num hits=100 minimum score=0.84 
#  Using CHEMBL417543 CHEMBL133592 CHEMBL364758 CHEMBL1090962 CHEMBL337207 CHEMBL1090961 CHEMBL131631 CHEMBL192911 CHEMBL334857 CHEMBL412456 CHEMBL436786 CHEMBL1090946 CHEMBL1090967 CHEMBL1090947 CHEMBL1090944 CHEMBL1673113 CHEMBL1091295 CHEMBL502758 CHEMBL219144 CHEMBL1802435 CHEMBL478596 CHEMBL1790710 CHEMBL172892 CHEMBL1082045 CHEMBL252976 CHEMBL428235 CHEMBL1091680 CHEMBL384755 CHEMBL1631771 CHEMBL1091679 CHEMBL310007 CHEMBL51556 CHEMBL317625 CHEMBL1081598 CHEMBL104527 CHEMBL320455 CHEMBL1091674 CHEMBL1089925 CHEMBL1089252 CHEMBL1091310 CHEMBL1089927 CHEMBL1089930 CHEMBL433166 CHEMBL1091678 CHEMBL224353 CHEMBL230021 CHEMBL216231 CHEMBL337201 CHEMBL405645 CHEMBL1631770 CHEMBL1631767 CHEMBL1081384 CHEMBL439528 CHEMBL262207 CHEMBL385519 CHEMBL410396 CHEMBL413516 CHEMBL413429 CHEMBL442305 CHEMBL263859 CHEMBL434568 CHEMBL414070 CHEMBL436830 CHEMBL1089926 CHEMBL1077970 CHEMBL409384 CHEMBL268608 CHEMBL386410 CHEMBL439711 CHEMBL1090965 CHEMBL1091676 CHEMBL1091677 CHEMBL1090940 CHEMBL1673111 CHEMBL134714 CHEMBL407475 CHEMBL427954 CHEMBL425456 CHEMBL408315 CHEMBL1088940 CHEMBL181276 CHEMBL132433 CHEMBL1091303 CHEMBL1090630 CHEMBL1091296 CHEMBL414792 CHEMBL268928 CHEMBL1091305 CHEMBL1091290 CHEMBL1091289 CHEMBL1091306 CHEMBL1091299 CHEMBL1090945 CHEMBL1089919 CHEMBL1091298 CHEMBL1089917 CHEMBL1091304 CHEMBL1089253 CHEMBL1088941 CHEMBL1160507
288 . 1 15 15 0.37 O=C(-N-C(-C-c1:c:c:c:c:c:1)-C(-N)=O)-C
#   query=CHEMBL1669577 num hits=9 minimum score=0.80 
#  Using CHEMBL1669577 CHEMBL1669575 CHEMBL256214 CHEMBL1086887 CHEMBL1669574 CHEMBL255970 CHEMBL450332 CHEMBL1669576 CHEMBL270620
289 . 1 16 17 0.07 O1-c2:c:c(-C=C-C-C-C-C-C):c:c:c:2-O-C-1
#   query=CHEMBL1546363 num hits=5 minimum score=0.88 
#  Using CHEMBL1546363 CHEMBL1608916 CHEMBL1896460 CHEMBL1353320 CHEMBL1898424
290 . 1 18 19 0.12 N(-C)-C1-C-C(-c2:c:c:c:c:c:2)-C-C(-C=1-C(-C)=O)=O
#   query=CHEMBL1080250 num hits=60 minimum score=0.80 
#  Using CHEMBL1080250 CHEMBL1080248 CHEMBL1080249 CHEMBL1080247 CHEMBL1080430 CHEMBL1079891 CHEMBL1599986 CHEMBL213141 CHEMBL472638 CHEMBL1080427 CHEMBL1080428 CHEMBL1443352 CHEMBL1079892 CHEMBL1414653 CHEMBL451865 CHEMBL472081 CHEMBL493198 CHEMBL1571062 CHEMBL1566237 CHEMBL1381875 CHEMBL212068 CHEMBL512883 CHEMBL212501 CHEMBL1567121 CHEMBL453852 CHEMBL87891 CHEMBL1331925 CHEMBL419864 CHEMBL1379468 CHEMBL1560057 CHEMBL1449634 CHEMBL507543 CHEMBL86426 CHEMBL1587530 CHEMBL87364 CHEMBL453853 CHEMBL16980 CHEMBL469977 CHEMBL1560186 CHEMBL472080 CHEMBL493615 CHEMBL495465 CHEMBL1441928 CHEMBL493199 CHEMBL1388493 CHEMBL1531361 CHEMBL313373 CHEMBL378988 CHEMBL85412 CHEMBL1545961 CHEMBL1449507 CHEMBL1391649 CHEMBL1706669 CHEMBL1349648 CHEMBL495467 CHEMBL469976 CHEMBL1567491 CHEMBL83135 CHEMBL1462155 CHEMBL1407083
291 . 1 14 15 0.20 N-C(-c1:c:c2:c:c:c:c:c:2:o:c:1=O)=O
#   query=CHEMBL1608662 num hits=100 minimum score=0.89 
#  Using CHEMBL1608662 CHEMBL1399410 CHEMBL1325255 CHEMBL1363429 CHEMBL426687 CHEMBL1868846 CHEMBL1530190 CHEMBL210833 CHEMBL211020 CHEMBL209016 CHEMBL208628 CHEMBL1324942 CHEMBL1868285 CHEMBL1397840 CHEMBL1736835 CHEMBL1394960 CHEMBL1442255 CHEMBL547262 CHEMBL210359 CHEMBL207317 CHEMBL210601 CHEMBL596837 CHEMBL208446 CHEMBL1603130 CHEMBL1490257 CHEMBL1885692 CHEMBL388182 CHEMBL1449308 CHEMBL1705126 CHEMBL1451294 CHEMBL210329 CHEMBL1395433 CHEMBL1600970 CHEMBL1400149 CHEMBL1437219 CHEMBL1407799 CHEMBL1894051 CHEMBL1566265 CHEMBL1894388 CHEMBL1430599 CHEMBL1339104 CHEMBL1731919 CHEMBL1514660 CHEMBL1730400 CHEMBL1593537 CHEMBL1483221 CHEMBL1532856 CHEMBL1513810 CHEMBL389444 CHEMBL1377062 CHEMBL1363775 CHEMBL1714491 CHEMBL1732478 CHEMBL208655 CHEMBL1897536 CHEMBL1590995 CHEMBL1395592 CHEMBL1593840 CHEMBL1484964 CHEMBL1373333 CHEMBL1573202 CHEMBL1549009 CHEMBL1901881 CHEMBL429206 CHEMBL1376040 CHEMBL1409005 CHEMBL1477549 CHEMBL1552045 CHEMBL1399539 CHEMBL1301131 CHEMBL1394832 CHEMBL1434604 CHEMBL1513140 CHEMBL1375427 CHEMBL1612282 CHEMBL1551594 CHEMBL1375690 CHEMBL1890864 CHEMBL1632339 CHEMBL1395561 CHEMBL1436867 CHEMBL1558108 CHEMBL1590461 CHEMBL1375479 CHEMBL1602049 CHEMBL1436084 CHEMBL1591696 CHEMBL1504260 CHEMBL1702625 CHEMBL1514192 CHEMBL1601764 CHEMBL1435523 CHEMBL1452201 CHEMBL1319078 CHEMBL1473283 CHEMBL1529091 CHEMBL1875090 CHEMBL1716436 CHEMBL1372824 CHEMBL1473499
292 . 1 13 13 0.17 s1:c(-C-C):c(-C):c(-C(-N)=O):c:1-N-C
#   query=CHEMBL297212 num hits=11 minimum score=0.80 
#  Using CHEMBL297212 CHEMBL47596 CHEMBL47854 CHEMBL296466 CHEMBL101681 CHEMBL297249 CHEMBL395124 CHEMBL364711 CHEMBL392540 CHEMBL486287 CHEMBL190080
293 . 1 14 13 0.08 N(-C-C-c(:c):c:c:c:c)-C-C-N-C-C
#   query=CHEMBL1532167 num hits=6 minimum score=0.82 
#  Using CHEMBL1532167 CHEMBL1536816 CHEMBL1387004 CHEMBL1870501 CHEMBL1453426 CHEMBL1410502
294 . 1 19 20 0.04 O(-c1:c:c:c:c:c:1)-C-C(-N-N=C-c1:c:c:n:c:c:1)=O
#   query=CHEMBL1720632 num hits=100 minimum score=0.91 
#  Using CHEMBL1720632 CHEMBL1378779 CHEMBL1515632 CHEMBL1417520 CHEMBL1364508 CHEMBL1463895 CHEMBL1509441 CHEMBL1336692 CHEMBL1347781 CHEMBL609744 CHEMBL524689 CHEMBL508136 CHEMBL500136 CHEMBL1288711 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL1187863 CHEMBL1187512 CHEMBL394317 CHEMBL394318 CHEMBL498890 CHEMBL499474 CHEMBL1187552 CHEMBL1195243 CHEMBL1187355 CHEMBL504478 CHEMBL240194 CHEMBL507246 CHEMBL608550 CHEMBL1360944 CHEMBL1610129 CHEMBL606762 CHEMBL1077671 CHEMBL1077672 CHEMBL1688834 CHEMBL1079126 CHEMBL611404 CHEMBL611406 CHEMBL506704 CHEMBL611143 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL268814 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL409046 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL413230 CHEMBL436898 CHEMBL437607 CHEMBL454044 CHEMBL468719 CHEMBL467872 CHEMBL1207498 CHEMBL525264 CHEMBL1165669 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374
295 . 1 6 5 0.12 C(-C)(-C)-C-C-C
#   query=CHEMBL390344 num hits=100 minimum score=0.85 
#  Using CHEMBL390344 CHEMBL222822 CHEMBL1607621 CHEMBL1195243 CHEMBL608550 CHEMBL508498 CHEMBL503671 CHEMBL498978 CHEMBL1688834 CHEMBL26648 CHEMBL277291 CHEMBL291679 CHEMBL300071 CHEMBL268814 CHEMBL376524 CHEMBL409046 CHEMBL413230 CHEMBL467872 CHEMBL524689 CHEMBL508136 CHEMBL385985 CHEMBL500136 CHEMBL411973 CHEMBL1288711 CHEMBL1681929 CHEMBL1697757 CHEMBL1185421 CHEMBL153664 CHEMBL265312 CHEMBL384108 CHEMBL436308 CHEMBL449226 CHEMBL454875 CHEMBL508944 CHEMBL510266 CHEMBL525573 CHEMBL526532 CHEMBL538135 CHEMBL553869 CHEMBL607342 CHEMBL1187864 CHEMBL1187447 CHEMBL449190 CHEMBL454043 CHEMBL413675 CHEMBL1185881 CHEMBL505688 CHEMBL502900 CHEMBL299922 CHEMBL455251 CHEMBL505964 CHEMBL502757 CHEMBL504496 CHEMBL27024 CHEMBL282565 CHEMBL416192 CHEMBL505510 CHEMBL504039 CHEMBL26708 CHEMBL27927 CHEMBL28116 CHEMBL27488 CHEMBL54633 CHEMBL59475 CHEMBL282107 CHEMBL282518 CHEMBL446399 CHEMBL1808826 CHEMBL280649 CHEMBL509244 CHEMBL318004 CHEMBL611397 CHEMBL1425829 CHEMBL106758 CHEMBL110894 CHEMBL432403 CHEMBL610616 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444
296 . 1 5 4 0.11 c(-C)(:c):c:c
#   query=CHEMBL77666 num hits=35 minimum score=0.81 
#  Using CHEMBL77666 CHEMBL78031 CHEMBL77128 CHEMBL308523 CHEMBL28389 CHEMBL78066 CHEMBL78027 CHEMBL77923 CHEMBL77567 CHEMBL74954 CHEMBL311840 CHEMBL77972 CHEMBL77163 CHEMBL77630 CHEMBL78111 CHEMBL445894 CHEMBL310270 CHEMBL420758 CHEMBL77946 CHEMBL78102 CHEMBL307494 CHEMBL27647 CHEMBL77995 CHEMBL308277 CHEMBL77667 CHEMBL25511 CHEMBL28170 CHEMBL283064 CHEMBL24573 CHEMBL24741 CHEMBL26824 CHEMBL27213 CHEMBL27439 CHEMBL254819 CHEMBL114944
297 . 1 27 27 0.20 P(-O)(-C-c1:c:c:c:c:c:1)(-C-C(-C-C-C)-C(-N-C(-C(-C)(-C)-C)-C(-N-C)=O)=O)=O
#   query=CHEMBL56806 num hits=17 minimum score=0.81 
#  Using CHEMBL56806 CHEMBL56817 CHEMBL6623 CHEMBL143576 CHEMBL54585 CHEMBL56358 CHEMBL178532 CHEMBL178369 CHEMBL176110 CHEMBL369147 CHEMBL56682 CHEMBL54586 CHEMBL360565 CHEMBL94427 CHEMBL354910 CHEMBL178606 CHEMBL426974
298 . 1 13 14 0.17 N1-C(-C)-C-C(-c2:c:c:c:n:c:2)-C-1-C
#   query=CHEMBL547326 num hits=4 minimum score=0.80 
#  Using CHEMBL547326 CHEMBL526053 CHEMBL531330 CHEMBL586671
299 . 1 17 17 0.03 O=C(-N-C)-C-C-N-c1:n:c(-N-C-C):n:c(-C):c:1
#   query=CHEMBL592290 num hits=2 minimum score=0.82 
#  Using CHEMBL592290 CHEMBL604457
300 . 1 22 24 0.21 N1(-S(-C-C(-C-1)=O)(=O)=O)-c1:c:c:c(-C-C2-C-C-C-C-C-2):c:c:1-O
## Total: 300/251.6s (1.2/s) Complete: 297/161.6s (1.8/s) Incomplete: 0/0.0s Fail: 3 Kill: 0
#   query=CHEMBL186725 num hits=100 minimum score=0.81 
#  Using CHEMBL186725 CHEMBL188305 CHEMBL425349 CHEMBL188897 CHEMBL184678 CHEMBL186003 CHEMBL186322 CHEMBL368488 CHEMBL188470 CHEMBL188564 CHEMBL445139 CHEMBL177711 CHEMBL426068 CHEMBL361680 CHEMBL408465 CHEMBL221352 CHEMBL185888 CHEMBL173941 CHEMBL113142 CHEMBL1628684 CHEMBL439141 CHEMBL364612 CHEMBL186885 CHEMBL186046 CHEMBL188982 CHEMBL360178 CHEMBL184309 CHEMBL175927 CHEMBL1090124 CHEMBL186293 CHEMBL222589 CHEMBL362513 CHEMBL189293 CHEMBL188424 CHEMBL187810 CHEMBL187366 CHEMBL187586 CHEMBL221615 CHEMBL175569 CHEMBL222266 CHEMBL223883 CHEMBL177449 CHEMBL184061 CHEMBL359772 CHEMBL222145 CHEMBL440381 CHEMBL364988 CHEMBL360619 CHEMBL224971 CHEMBL390976 CHEMBL188898 CHEMBL365303 CHEMBL186234 CHEMBL186023 CHEMBL222868 CHEMBL361275 CHEMBL189453 CHEMBL1089113 CHEMBL175818 CHEMBL222131 CHEMBL222097 CHEMBL175713 CHEMBL177654 CHEMBL184641 CHEMBL223252 CHEMBL426782 CHEMBL221896 CHEMBL221573 CHEMBL368619 CHEMBL175298 CHEMBL177609 CHEMBL175568 CHEMBL376346 CHEMBL184655 CHEMBL175645 CHEMBL369070 CHEMBL360840 CHEMBL186022 CHEMBL368827 CHEMBL178639 CHEMBL368620 CHEMBL223745 CHEMBL359641 CHEMBL222478 CHEMBL173672 CHEMBL369550 CHEMBL222784 CHEMBL221613 CHEMBL373700 CHEMBL222914 CHEMBL1089463 CHEMBL373560 CHEMBL177943 CHEMBL176039 CHEMBL174628 CHEMBL435099 CHEMBL387318 CHEMBL1089112 CHEMBL177676 CHEMBL368070
301 . 1 17 19 0.56 o1:c:c:c:c:1-c1:n:c2:n:c(-N-C):n:c(-N):n:2:n:1
#   query=CHEMBL1469913 num hits=41 minimum score=0.80 
#  Using CHEMBL1469913 CHEMBL1454602 CHEMBL1612940 CHEMBL1596909 CHEMBL1726545 CHEMBL1544344 CHEMBL1451691 CHEMBL1379971 CHEMBL1412306 CHEMBL1430510 CHEMBL1548383 CHEMBL1365480 CHEMBL1596507 CHEMBL1569753 CHEMBL1374616 CHEMBL1734036 CHEMBL1564273 CHEMBL1421149 CHEMBL1500353 CHEMBL1876283 CHEMBL456255 CHEMBL1405604 CHEMBL1328255 CHEMBL510458 CHEMBL1610864 CHEMBL600567 CHEMBL1307889 CHEMBL515065 CHEMBL1607292 CHEMBL1303764 CHEMBL1451298 CHEMBL498823 CHEMBL1884394 CHEMBL1426393 CHEMBL1594197 CHEMBL1333927 CHEMBL1343268 CHEMBL464759 CHEMBL1577507 CHEMBL1404111 CHEMBL1546534
302 . 1 20 22 0.41 S-c1:n:n:c(-C-O-c2:c:c:c:c:c:2):n:1-c1:c:c:c:c:c:1
#   query=CHEMBL1448063 num hits=5 minimum score=0.85 
#  Using CHEMBL1448063 CHEMBL1613432 CHEMBL225663 CHEMBL1464872 CHEMBL375945
303 . 1 13 14 0.07 S-c1:n:c(-c2:c:c:c:c:c:2-Cl):n:n:1
#   query=CHEMBL1597593 num hits=8 minimum score=0.82 
#  Using CHEMBL1597593 CHEMBL45221 CHEMBL42353 CHEMBL295353 CHEMBL265053 CHEMBL45434 CHEMBL46698 CHEMBL416639
304 . 1 14 15 0.05 s1:n(-C-C-C-C):c(:c2:c:c:c:c:c:1:2)=O
#   query=CHEMBL604039 num hits=100 minimum score=0.86 
#  Using CHEMBL604039 CHEMBL602947 CHEMBL592276 CHEMBL592275 CHEMBL1830921 CHEMBL589877 CHEMBL1830928 CHEMBL264191 CHEMBL602296 CHEMBL594827 CHEMBL590370 CHEMBL589637 CHEMBL600855 CHEMBL602297 CHEMBL589878 CHEMBL300280 CHEMBL590608 CHEMBL590371 CHEMBL591334 CHEMBL1162285 CHEMBL590861 CHEMBL605406 CHEMBL86235 CHEMBL125645 CHEMBL1790737 CHEMBL1790714 CHEMBL85747 CHEMBL83348 CHEMBL1790736 CHEMBL1830933 CHEMBL1162284 CHEMBL298376 CHEMBL154065 CHEMBL336595 CHEMBL601901 CHEMBL14562 CHEMBL377490 CHEMBL132370 CHEMBL1630948 CHEMBL1830934 CHEMBL611852 CHEMBL433146 CHEMBL347217 CHEMBL594774 CHEMBL252198 CHEMBL17639 CHEMBL592274 CHEMBL151909 CHEMBL149790 CHEMBL608308 CHEMBL608920 CHEMBL607729 CHEMBL611537 CHEMBL168843 CHEMBL284969 CHEMBL1165098 CHEMBL611556 CHEMBL608306 CHEMBL439976 CHEMBL515442 CHEMBL1255926 CHEMBL449380 CHEMBL358218 CHEMBL610106 CHEMBL521312 CHEMBL483975 CHEMBL611875 CHEMBL9576 CHEMBL602649 CHEMBL483969 CHEMBL297875 CHEMBL609474 CHEMBL131280 CHEMBL483802 CHEMBL610963 CHEMBL365706 CHEMBL115471 CHEMBL607750 CHEMBL463035 CHEMBL208530 CHEMBL312917 CHEMBL274464 CHEMBL132629 CHEMBL277800 CHEMBL488148 CHEMBL44408 CHEMBL490250 CHEMBL488149 CHEMBL485164 CHEMBL487754 CHEMBL488147 CHEMBL481858 CHEMBL133591 CHEMBL358227 CHEMBL488777 CHEMBL477445 CHEMBL85183 CHEMBL168567 CHEMBL611553 CHEMBL487334
305 . 1 15 16 0.35 O(-C-C)-C(-n1:c:n:c2:c:n:c:n:c:1:2)-C-C
#   query=CHEMBL15721 num hits=3 minimum score=0.83 
#  Using CHEMBL15721 CHEMBL1302283 CHEMBL190734
306 . 1 10 10 0.01 N(-O)(-c1:o:c(-C=N):c:c:1)=O
#   query=CHEMBL355780 num hits=100 minimum score=0.96 
#  Using CHEMBL355780 CHEMBL276556 CHEMBL416621 CHEMBL274945 CHEMBL171553 CHEMBL145477 CHEMBL145846 CHEMBL60397 CHEMBL284832 CHEMBL368809 CHEMBL116659 CHEMBL41917 CHEMBL127996 CHEMBL278250 CHEMBL1201892 CHEMBL1204184 CHEMBL173984 CHEMBL368469 CHEMBL279123 CHEMBL53900 CHEMBL366496 CHEMBL417924 CHEMBL52890 CHEMBL293948 CHEMBL273801 CHEMBL54112 CHEMBL263314 CHEMBL263589 CHEMBL374959 CHEMBL405058 CHEMBL414466 CHEMBL413404 CHEMBL384588 CHEMBL407604 CHEMBL415829 CHEMBL1207517 CHEMBL170516 CHEMBL611831 CHEMBL611833 CHEMBL605269 CHEMBL265348 CHEMBL118101 CHEMBL18408 CHEMBL118486 CHEMBL292010 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL499925 CHEMBL440258 CHEMBL1207820 CHEMBL413403 CHEMBL218775 CHEMBL263464 CHEMBL266042 CHEMBL268828 CHEMBL386533 CHEMBL386790 CHEMBL404974 CHEMBL412043 CHEMBL409616 CHEMBL406741 CHEMBL437228 CHEMBL437993 CHEMBL440071 CHEMBL442520
307 . 1 6 5 0.11 c(-C)(:c:c):c-C
#   query=CHEMBL1410896 num hits=8 minimum score=0.81 
#  Using CHEMBL1410896 CHEMBL1518201 CHEMBL1482596 CHEMBL1329233 CHEMBL1526889 CHEMBL1470766 CHEMBL1543129 CHEMBL1600965
308 . 1 20 20 0.23 N(-c1:c:c:c:c:c:1-O-C)-C(-C(-C-C)-C(-C-C)-C(-O)=O)=O
#   query=CHEMBL520615 num hits=13 minimum score=0.81 
#  Using CHEMBL520615 CHEMBL236150 CHEMBL238038 CHEMBL235034 CHEMBL235065 CHEMBL237648 CHEMBL428376 CHEMBL235729 CHEMBL397369 CHEMBL396321 CHEMBL235266 CHEMBL57656 CHEMBL235066
309 . 1 17 18 0.12 N(-c1:c:c:c:c:c:1)-C(-c1:c:c(-I):c:c:c:1-O)=O
#   query=CHEMBL347685 num hits=100 minimum score=0.88 
#  Using CHEMBL347685 CHEMBL129 CHEMBL245888 CHEMBL348621 CHEMBL320210 CHEMBL156400 CHEMBL326113 CHEMBL278547 CHEMBL102399 CHEMBL102245 CHEMBL102277 CHEMBL165397 CHEMBL416734 CHEMBL321744 CHEMBL102827 CHEMBL164436 CHEMBL164229 CHEMBL36165 CHEMBL163827 CHEMBL279942 CHEMBL103598 CHEMBL99968 CHEMBL83615 CHEMBL1205323 CHEMBL102378 CHEMBL322461 CHEMBL58891 CHEMBL164602 CHEMBL163723 CHEMBL351593 CHEMBL257695 CHEMBL312705 CHEMBL232608 CHEMBL164820 CHEMBL100840 CHEMBL35382 CHEMBL352189 CHEMBL285288 CHEMBL44768 CHEMBL164445 CHEMBL289786 CHEMBL35544 CHEMBL43223 CHEMBL43389 CHEMBL41469 CHEMBL282849 CHEMBL300607 CHEMBL1791026 CHEMBL287346 CHEMBL43611 CHEMBL298293 CHEMBL43028 CHEMBL35923 CHEMBL1161018 CHEMBL296065 CHEMBL80673 CHEMBL1743590 CHEMBL445877 CHEMBL114314 CHEMBL290470 CHEMBL287872 CHEMBL58653 CHEMBL1743582 CHEMBL295795 CHEMBL101857 CHEMBL115672 CHEMBL290327 CHEMBL57313 CHEMBL163722 CHEMBL35256 CHEMBL116644 CHEMBL39574 CHEMBL265204 CHEMBL295659 CHEMBL38632 CHEMBL290088 CHEMBL1160470 CHEMBL283919 CHEMBL1206545 CHEMBL126557 CHEMBL295875 CHEMBL868 CHEMBL43357 CHEMBL1743596 CHEMBL1161021 CHEMBL423322 CHEMBL56328 CHEMBL418469 CHEMBL38179 CHEMBL326374 CHEMBL1159960 CHEMBL129229 CHEMBL287663 CHEMBL51373 CHEMBL78930 CHEMBL798 CHEMBL443806 CHEMBL420580 CHEMBL446650 CHEMBL1161019
310 . 1 16 17 0.28 n1(-C2-O-C(-C)-C(-N)-C-2):c:c(-C):c(:n:c:1=O)=O
#   query=CHEMBL248058 num hits=31 minimum score=0.81 
#  Using CHEMBL248058 CHEMBL397774 CHEMBL245737 CHEMBL248380 CHEMBL248059 CHEMBL439572 CHEMBL245937 CHEMBL246799 CHEMBL247973 CHEMBL245938 CHEMBL247364 CHEMBL394442 CHEMBL392183 CHEMBL245709 CHEMBL245788 CHEMBL246143 CHEMBL393646 CHEMBL245592 CHEMBL246344 CHEMBL248379 CHEMBL245710 CHEMBL246345 CHEMBL245984 CHEMBL247159 CHEMBL396094 CHEMBL246142 CHEMBL245939 CHEMBL246141 CHEMBL437183 CHEMBL391364 CHEMBL1368549
311 . 1 20 22 0.66 N(-c1:c2:c:c:c:c:c:2:n:c(-c2:c:c:c:c:c:2):c:1-C)-C-C
#   query=CHEMBL1460837 num hits=7 minimum score=0.83 
#  Using CHEMBL1460837 CHEMBL1541193 CHEMBL1324498 CHEMBL18065 CHEMBL1343389 CHEMBL1429821 CHEMBL1323968
312 . 1 18 21 0.32 n12-C-c3:c:c:c:c:c:3-c:2:n:c(-c2:c:c:c:c:c:2):n:1
#   query=CHEMBL57225 num hits=9 minimum score=0.81 
#  Using CHEMBL57225 CHEMBL56514 CHEMBL55848 CHEMBL294245 CHEMBL53506 CHEMBL59375 CHEMBL300256 CHEMBL53505 CHEMBL293928
313 . 1 21 23 0.24 N1(-C-c2:c:c(-C-C):c:c(-C-N3-C-C-C-C-3):c:2-O)-C-C-C-C-1
#   query=CHEMBL1240738 num hits=100 minimum score=0.92 
#  Using CHEMBL1240742 CHEMBL1240736 CHEMBL1240738 CHEMBL1240740 CHEMBL1240741 CHEMBL1240743 CHEMBL431874 CHEMBL262166 CHEMBL313122 CHEMBL314239 CHEMBL147908 CHEMBL313056 CHEMBL1240737 CHEMBL1240739 CHEMBL412065 CHEMBL86737 CHEMBL87724 CHEMBL326982 CHEMBL87243 CHEMBL87252 CHEMBL1076958 CHEMBL216933 CHEMBL1222069 CHEMBL314411 CHEMBL149091 CHEMBL315658 CHEMBL316092 CHEMBL315047 CHEMBL313382 CHEMBL21253 CHEMBL146155 CHEMBL85341 CHEMBL323450 CHEMBL609471 CHEMBL329946 CHEMBL146866 CHEMBL109800 CHEMBL150719 CHEMBL147510 CHEMBL151361 CHEMBL147058 CHEMBL427630 CHEMBL1791083 CHEMBL1076967 CHEMBL524513 CHEMBL412074 CHEMBL1240730 CHEMBL1275644 CHEMBL409228 CHEMBL525781 CHEMBL385916 CHEMBL439395 CHEMBL1256072 CHEMBL428338 CHEMBL437278 CHEMBL415790 CHEMBL266465 CHEMBL135906 CHEMBL414863 CHEMBL431218 CHEMBL1215937 CHEMBL1076950 CHEMBL1076970 CHEMBL444274 CHEMBL433893 CHEMBL528551 CHEMBL1169838 CHEMBL605624 CHEMBL29706 CHEMBL1076981 CHEMBL269378 CHEMBL428436 CHEMBL499416 CHEMBL510753 CHEMBL264062 CHEMBL1171330 CHEMBL1824969 CHEMBL504717 CHEMBL265917 CHEMBL264266 CHEMBL1076972 CHEMBL524541 CHEMBL1222068 CHEMBL1076961 CHEMBL1631233 CHEMBL260709 CHEMBL1672005 CHEMBL415577 CHEMBL409031 CHEMBL526891 CHEMBL525435 CHEMBL525569 CHEMBL524836 CHEMBL525455 CHEMBL527068 CHEMBL524843 CHEMBL525637 CHEMBL440443 CHEMBL427784 CHEMBL428607
314 . 1 27 26 2.05 N(-C(-C(-N-C(-C(-N)-C-C)=O)-C)=O)-C(-C-C)-C(-N-C-C(-N-C(-C=O)-C-C)=O)=O
#   query=CHEMBL18378 num hits=100 minimum score=0.84 
#  Using CHEMBL18378 CHEMBL18472 CHEMBL18717 CHEMBL18612 CHEMBL276560 CHEMBL18530 CHEMBL275853 CHEMBL274285 CHEMBL18386 CHEMBL23947 CHEMBL386429 CHEMBL282267 CHEMBL274755 CHEMBL31246 CHEMBL1076640 CHEMBL157943 CHEMBL491180 CHEMBL1237078 CHEMBL1076638 CHEMBL1076674 CHEMBL1076675 CHEMBL277901 CHEMBL571312 CHEMBL332921 CHEMBL1076639 CHEMBL571311 CHEMBL424217 CHEMBL284229 CHEMBL458034 CHEMBL1269406 CHEMBL1076642 CHEMBL1773345 CHEMBL23372 CHEMBL307723 CHEMBL572297 CHEMBL526364 CHEMBL501954 CHEMBL265918 CHEMBL219203 CHEMBL263497 CHEMBL262828 CHEMBL263049 CHEMBL411336 CHEMBL437614 CHEMBL503005 CHEMBL504678 CHEMBL507301 CHEMBL506017 CHEMBL526160 CHEMBL406534 CHEMBL413449 CHEMBL502956 CHEMBL405501 CHEMBL499715 CHEMBL506545 CHEMBL268827 CHEMBL412211 CHEMBL510526 CHEMBL527060 CHEMBL439433 CHEMBL413071 CHEMBL408066 CHEMBL405333 CHEMBL274184 CHEMBL139335 CHEMBL155835 CHEMBL1076644 CHEMBL499925 CHEMBL440258 CHEMBL1207820 CHEMBL413403 CHEMBL218775 CHEMBL263464 CHEMBL266042 CHEMBL268828 CHEMBL386533 CHEMBL386790 CHEMBL404974 CHEMBL412043 CHEMBL409616 CHEMBL407914 CHEMBL406741 CHEMBL437228 CHEMBL437993 CHEMBL440071 CHEMBL442520 CHEMBL441012 CHEMBL441178 CHEMBL438458 CHEMBL438056 CHEMBL454725 CHEMBL505509 CHEMBL505204 CHEMBL1207775 CHEMBL1206365 CHEMBL413400 CHEMBL410583 CHEMBL506038 CHEMBL414089 CHEMBL437832
315 . 1 10 9 0.16 O(-C)-C-c(:c:c:c:c):c-C
#   query=CHEMBL1888159 num hits=4 minimum score=0.82 
#  Using CHEMBL1888159 CHEMBL1361723 CHEMBL1452100 CHEMBL1717320
316 . 1 15 16 0.11 N1(-C-C-N(-C-C)-C-C-1)-C(-c1:o:c:c:c:1)=O
#   query=CHEMBL1080788 num hits=10 minimum score=0.80 
#  Using CHEMBL1080788 CHEMBL1078312 CHEMBL1080069 CHEMBL1078170 CHEMBL1080969 CHEMBL1080790 CHEMBL1080789 CHEMBL1080968 CHEMBL1077647 CHEMBL1079265
317 . 1 17 18 0.20 O=C(-N(-C-C)-C1-C-C-N-C-1)-c1:c:c:c:c:c:1-Cl
#   query=CHEMBL269631 num hits=4 minimum score=0.84 
#  Using CHEMBL269631 CHEMBL280022 CHEMBL418536 CHEMBL266155
318 . 1 15 16 0.14 N1-C-C-N=C-1-c1:c:c:c:c(:c:c:c:c):c:1
#   query=CHEMBL428240 num hits=100 minimum score=0.87 
#  Using CHEMBL428240 CHEMBL439679 CHEMBL196832 CHEMBL225173 CHEMBL371003 CHEMBL373734 CHEMBL390502 CHEMBL258344 CHEMBL229054 CHEMBL196730 CHEMBL403690 CHEMBL195026 CHEMBL383775 CHEMBL364477 CHEMBL196833 CHEMBL1373682 CHEMBL1563719 CHEMBL196078 CHEMBL468547 CHEMBL405573 CHEMBL409245 CHEMBL1077671 CHEMBL1229264 CHEMBL1077672 CHEMBL265149 CHEMBL500100 CHEMBL1425752 CHEMBL376524 CHEMBL467872 CHEMBL525264 CHEMBL268154 CHEMBL1681929 CHEMBL1868687 CHEMBL502056 CHEMBL302129 CHEMBL347064 CHEMBL446009 CHEMBL504215 CHEMBL510609 CHEMBL525255 CHEMBL526001 CHEMBL538943 CHEMBL499674 CHEMBL450894 CHEMBL1185285 CHEMBL262681 CHEMBL426341 CHEMBL1333605 CHEMBL1269232 CHEMBL1310446 CHEMBL412735 CHEMBL1540435 CHEMBL501116 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL1330162 CHEMBL1415413 CHEMBL440258 CHEMBL1187863 CHEMBL1187512 CHEMBL1207820 CHEMBL413403 CHEMBL218775 CHEMBL266042 CHEMBL292396
319 . 1 5 4 0.09 c(-C)(:c):c:c
#   query=CHEMBL1645351 num hits=4 minimum score=0.81 
#  Using CHEMBL1645351 CHEMBL1771388 CHEMBL1517556 CHEMBL254777
320 . 1 21 24 0.35 s1:c2:n:c3:c:c:c:c:c:3:n:2:c:c:1-C(-N-C1-C-C-C-C-C-1)=O
#   query=CHEMBL1420825 num hits=13 minimum score=0.81 
#  Using CHEMBL1420825 CHEMBL1460431 CHEMBL1521835 CHEMBL1300434 CHEMBL301936 CHEMBL45909 CHEMBL49415 CHEMBL295803 CHEMBL301400 CHEMBL296861 CHEMBL1542965 CHEMBL1347954 CHEMBL1326300
321 . 1 16 16 0.05 N(-O)(-c1:c:c:c:c(-N-C(-C-C-C-C)=O):c:1)=O
#   query=CHEMBL56708 num hits=13 minimum score=0.81 
#  Using CHEMBL55367 CHEMBL56708 CHEMBL292429 CHEMBL58475 CHEMBL264716 CHEMBL56309 CHEMBL54223 CHEMBL301875 CHEMBL293360 CHEMBL58594 CHEMBL91881 CHEMBL412444 CHEMBL314904
322 . 1 12 12 0.04 N1-C(-C=C-C-C-C)-C-S-C=1-C-C
#   query=CHEMBL1082588 num hits=100 minimum score=0.86 
#  Using CHEMBL1082588 CHEMBL1083241 CHEMBL1083245 CHEMBL1086430 CHEMBL1083240 CHEMBL1082589 CHEMBL1083242 CHEMBL1082587 CHEMBL1083244 CHEMBL1083243 CHEMBL1082591 CHEMBL1082590 CHEMBL1083239 CHEMBL1082585 CHEMBL1082262 CHEMBL1082921 CHEMBL1083238 CHEMBL1082584 CHEMBL1086433 CHEMBL1082586 CHEMBL1082924 CHEMBL1082265 CHEMBL1082263 CHEMBL1082922 CHEMBL1082261 CHEMBL1082920 CHEMBL1086436 CHEMBL1086435 CHEMBL1082923 CHEMBL1082264 CHEMBL1082276 CHEMBL1082933 CHEMBL1082593 CHEMBL1083247 CHEMBL1083221 CHEMBL1082563 CHEMBL1082918 CHEMBL1082259 CHEMBL1082277 CHEMBL1082932 CHEMBL1082275 CHEMBL1083220 CHEMBL1082278 CHEMBL1086193 CHEMBL1086194 CHEMBL1082279 CHEMBL1083229 CHEMBL1082574 CHEMBL1083248 CHEMBL1082594 CHEMBL1083246 CHEMBL1082592 CHEMBL1082258 CHEMBL1082260 CHEMBL1082919 CHEMBL1082917 CHEMBL1083231 CHEMBL1082577 CHEMBL1082576 CHEMBL1086438 CHEMBL1086437 CHEMBL1082899 CHEMBL1082273 CHEMBL1082931 CHEMBL1082573 CHEMBL1083228 CHEMBL1083230 CHEMBL1082575 CHEMBL1083537 CHEMBL1082906 CHEMBL1802950 CHEMBL1802890 CHEMBL1082274 CHEMBL1082272 CHEMBL1086431 CHEMBL1086432 CHEMBL1082267 CHEMBL1082926 CHEMBL1082910 CHEMBL1083540 CHEMBL1082571 CHEMBL1083226 CHEMBL448674 CHEMBL1082907 CHEMBL1083536 CHEMBL1082905 CHEMBL1083538 CHEMBL1083539 CHEMBL1086429 CHEMBL1082909 CHEMBL1082908 CHEMBL506932 CHEMBL1082912 CHEMBL1085533 CHEMBL1086442 CHEMBL1086195 CHEMBL1082565 CHEMBL1082570 CHEMBL1083227 CHEMBL1086434
323 . 1 26 25 0.51 N(-C(-C(-N-C(-C)=O)-C)=O)-C(-C-C)-C(-N-C(-C)-C(-N-C(-C-C)-C(-N)=O)=O)=O
#   query=CHEMBL1418786 num hits=9 minimum score=0.80 
#  Using CHEMBL1418786 CHEMBL1322220 CHEMBL1373496 CHEMBL1417108 CHEMBL1496055 CHEMBL1606828 CHEMBL1413685 CHEMBL1575750 CHEMBL1596661
324 . 1 12 12 0.03 S(-c1:n:c(-C):c:c:c:1-C#N)-C-C
#   query=CHEMBL597415 num hits=18 minimum score=0.81 
#  Using CHEMBL597415 CHEMBL598439 CHEMBL597414 CHEMBL597212 CHEMBL604917 CHEMBL605212 CHEMBL263664 CHEMBL598438 CHEMBL603882 CHEMBL603680 CHEMBL597211 CHEMBL598448 CHEMBL597817 CHEMBL597819 CHEMBL597818 CHEMBL597008 CHEMBL602236 CHEMBL260000
325 . 1 22 25 0.65 N1(-c2:n:c:n:c3:n:c:c:c:3:2)-C-C-C(-C-c2:c:c:c:c:c:2)-C-C-1
## Total: 325/259.4s (1.3/s) Complete: 322/169.4s (1.9/s) Incomplete: 0/0.0s Fail: 3 Kill: 0
#   query=CHEMBL75167 num hits=30 minimum score=0.80 
#  Using CHEMBL75167 CHEMBL73912 CHEMBL308945 CHEMBL75522 CHEMBL74708 CHEMBL306107 CHEMBL75132 CHEMBL312087 CHEMBL424605 CHEMBL77790 CHEMBL74492 CHEMBL451233 CHEMBL76274 CHEMBL310136 CHEMBL309911 CHEMBL77883 CHEMBL74932 CHEMBL74188 CHEMBL309753 CHEMBL77940 CHEMBL75714 CHEMBL308100 CHEMBL74931 CHEMBL75551 CHEMBL72618 CHEMBL305915 CHEMBL72992 CHEMBL75467 CHEMBL73574 CHEMBL75170
326 . 1 15 16 0.18 O-c1:c:c:c:c:c:1-c1:n:c(-N):n:c(-N):c:1
#   query=CHEMBL241750 num hits=100 minimum score=0.85 
#  Using CHEMBL241750 CHEMBL475740 CHEMBL241540 CHEMBL288280 CHEMBL241539 CHEMBL514140 CHEMBL391724 CHEMBL239192 CHEMBL85452 CHEMBL241749 CHEMBL1632643 CHEMBL454923 CHEMBL1629808 CHEMBL551542 CHEMBL236375 CHEMBL1775038 CHEMBL1629809 CHEMBL1775039 CHEMBL1775043 CHEMBL443929 CHEMBL454119 CHEMBL473102 CHEMBL312214 CHEMBL40798 CHEMBL289125 CHEMBL235756 CHEMBL410931 CHEMBL515714 CHEMBL291273 CHEMBL270286 CHEMBL84020 CHEMBL475336 CHEMBL41910 CHEMBL415264 CHEMBL510861 CHEMBL475337 CHEMBL564746 CHEMBL272169 CHEMBL238304 CHEMBL392301 CHEMBL454922 CHEMBL429600 CHEMBL235758 CHEMBL453358 CHEMBL83847 CHEMBL261827 CHEMBL273090 CHEMBL399813 CHEMBL235757 CHEMBL270492 CHEMBL380968 CHEMBL412298 CHEMBL1836676 CHEMBL411043 CHEMBL475739 CHEMBL1775040 CHEMBL406658 CHEMBL454120 CHEMBL270958 CHEMBL1775047 CHEMBL508986 CHEMBL515135 CHEMBL431614 CHEMBL473516 CHEMBL1775037 CHEMBL289298 CHEMBL1836674 CHEMBL38492 CHEMBL83387 CHEMBL205019 CHEMBL272859 CHEMBL1836675 CHEMBL408966 CHEMBL40913 CHEMBL416439 CHEMBL515885 CHEMBL1836677 CHEMBL382916 CHEMBL1775046 CHEMBL204916 CHEMBL1773092 CHEMBL516070 CHEMBL238559 CHEMBL473726 CHEMBL399627 CHEMBL401238 CHEMBL454144 CHEMBL400211 CHEMBL1775045 CHEMBL508027 CHEMBL473517 CHEMBL428029 CHEMBL455163 CHEMBL238561 CHEMBL1775035 CHEMBL401447 CHEMBL1775036 CHEMBL515760 CHEMBL475366 CHEMBL475190
327 . 1 19 21 0.52 N(-C)-c1:n:c:n:c2:n(-C-C-c3:c:c:c:c:c:3):n:c:c:2:1
#   query=CHEMBL404603 num hits=100 minimum score=0.81 
#  Using CHEMBL404603 CHEMBL407578 CHEMBL521680 CHEMBL1456767 CHEMBL1719690 CHEMBL243830 CHEMBL1437996 CHEMBL571087 CHEMBL589608 CHEMBL523881 CHEMBL513438 CHEMBL571877 CHEMBL1774602 CHEMBL601294 CHEMBL244042 CHEMBL596268 CHEMBL32467 CHEMBL404782 CHEMBL244041 CHEMBL406837 CHEMBL494612 CHEMBL1711997 CHEMBL262609 CHEMBL1242616 CHEMBL597838 CHEMBL461246 CHEMBL1242708 CHEMBL576316 CHEMBL494281 CHEMBL129523 CHEMBL126647 CHEMBL238634 CHEMBL1613038 CHEMBL591532 CHEMBL476986 CHEMBL1254091 CHEMBL595815 CHEMBL493861 CHEMBL394612 CHEMBL244458 CHEMBL263923 CHEMBL596021 CHEMBL243831 CHEMBL259698 CHEMBL32339 CHEMBL494075 CHEMBL243829 CHEMBL262610 CHEMBL262597 CHEMBL195840 CHEMBL251958 CHEMBL1514861 CHEMBL458376 CHEMBL192276 CHEMBL594640 CHEMBL597625 CHEMBL1812078 CHEMBL1165326 CHEMBL440948 CHEMBL148216 CHEMBL464442 CHEMBL1712302 CHEMBL1215119 CHEMBL104255 CHEMBL465364 CHEMBL464441 CHEMBL468181 CHEMBL449907 CHEMBL494264 CHEMBL260867 CHEMBL573524 CHEMBL1271582 CHEMBL513110 CHEMBL144686 CHEMBL1446527 CHEMBL1734430 CHEMBL610055 CHEMBL1730597 CHEMBL572289 CHEMBL507998 CHEMBL136422 CHEMBL272473 CHEMBL1215120 CHEMBL1835791 CHEMBL1718340 CHEMBL259910 CHEMBL592724 CHEMBL459334 CHEMBL378104 CHEMBL594360 CHEMBL467145 CHEMBL36584 CHEMBL1812073 CHEMBL486874 CHEMBL429864 CHEMBL33298 CHEMBL1721123 CHEMBL601679 CHEMBL258752 CHEMBL405762
328 . 1 17 18 0.28 O-c1:c:c:c:c:c:1-C(-C=C-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1702554 num hits=11 minimum score=0.80 
#  Using CHEMBL1702554 CHEMBL1887969 CHEMBL1723755 CHEMBL1891714 CHEMBL1891126 CHEMBL1901980 CHEMBL1736865 CHEMBL1867878 CHEMBL1896269 CHEMBL1864906 CHEMBL1711223
329 . 1 13 15 0.20 N1(-C)-C-C-C2-c3:c:c:c:c:c:3-C-1-C-2
#   query=CHEMBL118153 num hits=56 minimum score=0.80 
#  Using CHEMBL118153 CHEMBL409261 CHEMBL118379 CHEMBL333300 CHEMBL118325 CHEMBL1203199 CHEMBL1203189 CHEMBL117576 CHEMBL118484 CHEMBL326357 CHEMBL410859 CHEMBL330796 CHEMBL115577 CHEMBL119258 CHEMBL1203184 CHEMBL119884 CHEMBL331070 CHEMBL119043 CHEMBL331887 CHEMBL117557 CHEMBL118542 CHEMBL122416 CHEMBL107643 CHEMBL118174 CHEMBL1203165 CHEMBL119414 CHEMBL120242 CHEMBL120180 CHEMBL119263 CHEMBL116775 CHEMBL119337 CHEMBL333592 CHEMBL118535 CHEMBL118588 CHEMBL120239 CHEMBL327152 CHEMBL1203191 CHEMBL333816 CHEMBL333132 CHEMBL117293 CHEMBL326378 CHEMBL331809 CHEMBL408124 CHEMBL1203177 CHEMBL121900 CHEMBL334000 CHEMBL330937 CHEMBL325530 CHEMBL421590 CHEMBL118403 CHEMBL104454 CHEMBL107841 CHEMBL333591 CHEMBL117556 CHEMBL118192 CHEMBL333087
330 . 1 15 17 0.32 s1:c2:c:c:c:c:c:2:c2-C-C(-N-C-c:1:2)-C=O
#   query=CHEMBL1822660 num hits=100 minimum score=0.86 
#  Using CHEMBL1822660 CHEMBL1822657 CHEMBL1822661 CHEMBL1822656 CHEMBL1822659 CHEMBL1822642 CHEMBL1822645 CHEMBL1822646 CHEMBL1822495 CHEMBL1822651 CHEMBL1822652 CHEMBL1822647 CHEMBL1822648 CHEMBL1822654 CHEMBL1822650 CHEMBL1822637 CHEMBL1822640 CHEMBL1822653 CHEMBL1822655 CHEMBL1822649 CHEMBL1822493 CHEMBL1822638 CHEMBL1822641 CHEMBL1822492 CHEMBL1822644 CHEMBL1822489 CHEMBL1822491 CHEMBL1822494 CHEMBL1822488 CHEMBL1822487 CHEMBL1822490 CHEMBL1822485 CHEMBL1822486 CHEMBL1077163 CHEMBL1077161 CHEMBL1077164 CHEMBL1077162 CHEMBL292396 CHEMBL1077165 CHEMBL557752 CHEMBL1196648 CHEMBL263823 CHEMBL269714 CHEMBL538944 CHEMBL553868 CHEMBL551080 CHEMBL562779 CHEMBL1196554 CHEMBL1195518 CHEMBL501407 CHEMBL507298 CHEMBL500617 CHEMBL499700 CHEMBL1793920 CHEMBL268814 CHEMBL409046 CHEMBL413230 CHEMBL525264 CHEMBL385985 CHEMBL268154 CHEMBL411973 CHEMBL1681929 CHEMBL1185421 CHEMBL170399 CHEMBL265312 CHEMBL384108 CHEMBL407287 CHEMBL449226 CHEMBL508944 CHEMBL510266 CHEMBL525573 CHEMBL526532 CHEMBL538135 CHEMBL553869 CHEMBL1187864 CHEMBL1187447 CHEMBL449190 CHEMBL1207455 CHEMBL454043 CHEMBL413675 CHEMBL1185881 CHEMBL502900 CHEMBL299922 CHEMBL455251 CHEMBL505964 CHEMBL502757 CHEMBL367962 CHEMBL499917 CHEMBL11490 CHEMBL219146 CHEMBL227864 CHEMBL229732 CHEMBL229630 CHEMBL229631 CHEMBL269151 CHEMBL291436 CHEMBL303077 CHEMBL374591 CHEMBL374592 CHEMBL374593
331 . 1 6 6 0.10 c1:c:c:c:c:c:1
#   query=CHEMBL300544 num hits=100 minimum score=0.88 
#  Using CHEMBL300544 CHEMBL58440 CHEMBL293815 CHEMBL285750 CHEMBL553116 CHEMBL445096 CHEMBL300164 CHEMBL36073 CHEMBL61082 CHEMBL58069 CHEMBL294164 CHEMBL417869 CHEMBL280133 CHEMBL292980 CHEMBL34772 CHEMBL37812 CHEMBL557919 CHEMBL290219 CHEMBL34781 CHEMBL284940 CHEMBL294836 CHEMBL433835 CHEMBL552537 CHEMBL558245 CHEMBL59083 CHEMBL287357 CHEMBL551596 CHEMBL553195 CHEMBL537944 CHEMBL560784 CHEMBL564976 CHEMBL539190 CHEMBL562065 CHEMBL563859 CHEMBL557741 CHEMBL550922 CHEMBL35529 CHEMBL564848 CHEMBL551689 CHEMBL556840 CHEMBL562721 CHEMBL539693 CHEMBL559345 CHEMBL61609 CHEMBL561464 CHEMBL541011 CHEMBL537943 CHEMBL562723 CHEMBL563501 CHEMBL315733 CHEMBL287697 CHEMBL61707 CHEMBL556579 CHEMBL61573 CHEMBL37931 CHEMBL291722 CHEMBL541009 CHEMBL416773 CHEMBL153439 CHEMBL289240 CHEMBL277998 CHEMBL301851 CHEMBL279958 CHEMBL18981 CHEMBL58428 CHEMBL115436 CHEMBL277239 CHEMBL154225 CHEMBL287384 CHEMBL35438 CHEMBL89724 CHEMBL274726 CHEMBL148874 CHEMBL1794884 CHEMBL578404 CHEMBL347182 CHEMBL152280 CHEMBL280392 CHEMBL147304 CHEMBL448425 CHEMBL19671 CHEMBL85042 CHEMBL86070 CHEMBL32140 CHEMBL571220 CHEMBL277703 CHEMBL82802 CHEMBL152799 CHEMBL351131 CHEMBL152356 CHEMBL180503 CHEMBL571194 CHEMBL35647 CHEMBL431215 CHEMBL19369 CHEMBL557508 CHEMBL329896 CHEMBL285869 CHEMBL35704 CHEMBL347323
332 . 1 22 24 4.32 N(-C)-C1-c2:c:c(:c:c:c:c:2-c2:c(-O):c(-O):c(-O):c:c:2-C-C-1)=O
#   query=CHEMBL1651417 num hits=100 minimum score=0.96 
#  Using CHEMBL1651417 CHEMBL1651416 CHEMBL556795 CHEMBL1651418 CHEMBL438139 CHEMBL583207 CHEMBL1651421 CHEMBL1651422 CHEMBL492606 CHEMBL504773 CHEMBL509324 CHEMBL518601 CHEMBL1651415 CHEMBL555742 CHEMBL394528 CHEMBL396241 CHEMBL390463 CHEMBL1651420 CHEMBL582805 CHEMBL506039 CHEMBL558707 CHEMBL508370 CHEMBL1651423 CHEMBL506868 CHEMBL555196 CHEMBL503015 CHEMBL517992 CHEMBL464992 CHEMBL505740 CHEMBL500174 CHEMBL526883 CHEMBL390233 CHEMBL509574 CHEMBL513962 CHEMBL1561829 CHEMBL263314 CHEMBL263589 CHEMBL374959 CHEMBL405058 CHEMBL414466 CHEMBL413404 CHEMBL384588 CHEMBL407604 CHEMBL415829 CHEMBL1207517 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL499925 CHEMBL440258 CHEMBL1207820 CHEMBL413403 CHEMBL218775 CHEMBL263464 CHEMBL266042 CHEMBL268828 CHEMBL386533 CHEMBL386790 CHEMBL404974 CHEMBL412043 CHEMBL409616 CHEMBL407914 CHEMBL406741 CHEMBL437228 CHEMBL437993 CHEMBL440071
333 . 1 6 5 0.11 C(-C)(-C)-C-C-C
#   query=CHEMBL1098592 num hits=9 minimum score=0.81 
#  Using CHEMBL1098592 CHEMBL1094574 CHEMBL1098262 CHEMBL1098591 CHEMBL1098593 CHEMBL1094298 CHEMBL1095272 CHEMBL1094605 CHEMBL1094299
334 . 1 16 18 0.22 O1-c2:c:c:c:c:c:2-C-N(-c2:c:c:c:c:c:2)-C-1
#   query=CHEMBL546070 num hits=20 minimum score=0.80 
#  Using CHEMBL546070 CHEMBL534645 CHEMBL546776 CHEMBL533361 CHEMBL529364 CHEMBL532981 CHEMBL531979 CHEMBL527772 CHEMBL531114 CHEMBL529399 CHEMBL531838 CHEMBL530839 CHEMBL535266 CHEMBL548511 CHEMBL532153 CHEMBL525835 CHEMBL1408362 CHEMBL587666 CHEMBL530857 CHEMBL548645
335 . 1 15 16 0.11 N(-c1:c:c:c:c:c:1)-C(-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1790844 num hits=100 minimum score=0.87 
#  Using CHEMBL1790844 CHEMBL326539 CHEMBL333631 CHEMBL115881 CHEMBL326394 CHEMBL432796 CHEMBL16475 CHEMBL1076370 CHEMBL1076372 CHEMBL564754 CHEMBL1076381 CHEMBL1836969 CHEMBL1630963 CHEMBL324281 CHEMBL1836975 CHEMBL438274 CHEMBL323958 CHEMBL325280 CHEMBL384566 CHEMBL595286 CHEMBL1801040 CHEMBL1673152 CHEMBL1673153 CHEMBL405783 CHEMBL510519 CHEMBL505891 CHEMBL115443 CHEMBL324991 CHEMBL499386 CHEMBL374596 CHEMBL388109 CHEMBL228993 CHEMBL525969 CHEMBL1790329 CHEMBL1836972 CHEMBL115932 CHEMBL411196 CHEMBL378642 CHEMBL444719 CHEMBL1630962 CHEMBL1836971 CHEMBL1836973 CHEMBL1836974 CHEMBL1836970 CHEMBL432437 CHEMBL526347 CHEMBL1836968 CHEMBL405470 CHEMBL1076382 CHEMBL112675 CHEMBL115504 CHEMBL410593 CHEMBL525248 CHEMBL407787 CHEMBL1801038 CHEMBL408497 CHEMBL505235 CHEMBL1801037 CHEMBL333166 CHEMBL1784538 CHEMBL114234 CHEMBL507317 CHEMBL325753 CHEMBL1651027 CHEMBL409793 CHEMBL1630534 CHEMBL325410 CHEMBL116053 CHEMBL438005 CHEMBL403482 CHEMBL526869 CHEMBL525563 CHEMBL409495 CHEMBL510894 CHEMBL384195 CHEMBL1824050 CHEMBL113720 CHEMBL438934 CHEMBL1076371 CHEMBL216614 CHEMBL442115 CHEMBL1170655 CHEMBL510621 CHEMBL406559 CHEMBL409191 CHEMBL403895 CHEMBL394724 CHEMBL264839 CHEMBL394723 CHEMBL412486 CHEMBL114708 CHEMBL503475 CHEMBL265050 CHEMBL443848 CHEMBL415143 CHEMBL409717 CHEMBL525212 CHEMBL326500 CHEMBL239127 CHEMBL444639
336 . 1 25 24 2.07 N(-C(-C(-N-C(-C(-N)-C)=O)-C)=O)-C(-C)-C(-N-C(-C)-C(-N-C(-C)-C=O)=O)=O
#   query=CHEMBL1437642 num hits=100 minimum score=0.81 
#  Using CHEMBL1437642 CHEMBL1590846 CHEMBL1443853 CHEMBL1417637 CHEMBL1514151 CHEMBL1553775 CHEMBL1368283 CHEMBL1354577 CHEMBL1591447 CHEMBL1516338 CHEMBL1573861 CHEMBL1552418 CHEMBL1555163 CHEMBL1568378 CHEMBL595250 CHEMBL1869004 CHEMBL1545605 CHEMBL1379720 CHEMBL1557001 CHEMBL1304657 CHEMBL1456127 CHEMBL1876800 CHEMBL1410296 CHEMBL1370324 CHEMBL1472383 CHEMBL1572132 CHEMBL1450283 CHEMBL1310738 CHEMBL1711665 CHEMBL1360047 CHEMBL1406098 CHEMBL1323893 CHEMBL1516340 CHEMBL1557021 CHEMBL1465180 CHEMBL581484 CHEMBL1714074 CHEMBL1343003 CHEMBL1382826 CHEMBL600979 CHEMBL1571948 CHEMBL1608188 CHEMBL1332720 CHEMBL1879566 CHEMBL1307632 CHEMBL1377901 CHEMBL1441997 CHEMBL1863746 CHEMBL1368085 CHEMBL1586220 CHEMBL1401973 CHEMBL581252 CHEMBL1471165 CHEMBL1890050 CHEMBL1867771 CHEMBL1328071 CHEMBL1395908 CHEMBL1315738 CHEMBL1546049 CHEMBL1466718 CHEMBL1467799 CHEMBL1513971 CHEMBL1578406 CHEMBL1880709 CHEMBL1456408 CHEMBL1515595 CHEMBL1434163 CHEMBL1871361 CHEMBL1703872 CHEMBL1463046 CHEMBL1418402 CHEMBL1710045 CHEMBL1324756 CHEMBL1725275 CHEMBL1468923 CHEMBL1402394 CHEMBL1499553 CHEMBL1424136 CHEMBL1401547 CHEMBL1574763 CHEMBL1451567 CHEMBL1612947 CHEMBL1312013 CHEMBL1568116 CHEMBL1870773 CHEMBL1474757 CHEMBL1534957 CHEMBL582452 CHEMBL1594829 CHEMBL1365342 CHEMBL1437982 CHEMBL453077 CHEMBL455592 CHEMBL488505 CHEMBL1229264 CHEMBL385316 CHEMBL1630087 CHEMBL34536 CHEMBL34316 CHEMBL284830
337 . 1 6 6 0.07 c1:c:c:c:c:c:1
#   query=CHEMBL539785 num hits=6 minimum score=0.80 
#  Using CHEMBL539785 CHEMBL555068 CHEMBL542904 CHEMBL542669 CHEMBL561739 CHEMBL540057
338 . 1 16 16 0.25 O=C(-N(-C-C)-C(-C-C)-C-N)-c1:c:c:c:c:c:1
#   query=CHEMBL561595 num hits=100 minimum score=0.86 
#  Using CHEMBL561595 CHEMBL564632 CHEMBL560533 CHEMBL550867 CHEMBL561536 CHEMBL557521 CHEMBL562889 CHEMBL562885 CHEMBL556228 CHEMBL550665 CHEMBL554932 CHEMBL554064 CHEMBL556502 CHEMBL564284 CHEMBL564878 CHEMBL557048 CHEMBL551406 CHEMBL549588 CHEMBL564964 CHEMBL557251 CHEMBL562535 CHEMBL561876 CHEMBL551674 CHEMBL556917 CHEMBL559743 CHEMBL551609 CHEMBL560199 CHEMBL559943 CHEMBL551877 CHEMBL552275 CHEMBL557658 CHEMBL563059 CHEMBL550193 CHEMBL563332 CHEMBL562140 CHEMBL549852 CHEMBL562685 CHEMBL560003 CHEMBL556086 CHEMBL564491 CHEMBL563169 CHEMBL558134 CHEMBL563950 CHEMBL564462 CHEMBL560936 CHEMBL558852 CHEMBL562277 CHEMBL551336 CHEMBL551335 CHEMBL553220 CHEMBL561801 CHEMBL558258 CHEMBL559685 CHEMBL561476 CHEMBL559116 CHEMBL556435 CHEMBL561395 CHEMBL562808 CHEMBL551073 CHEMBL557322 CHEMBL560478 CHEMBL552416 CHEMBL549918 CHEMBL556295 CHEMBL561137 CHEMBL564012 CHEMBL561877 CHEMBL550056 CHEMBL557526 CHEMBL564246 CHEMBL561742 CHEMBL562141 CHEMBL563264 CHEMBL564363 CHEMBL562536 CHEMBL560591 CHEMBL556646 CHEMBL550929 CHEMBL562733 CHEMBL392360 CHEMBL235424 CHEMBL235423 CHEMBL235643 CHEMBL235644 CHEMBL254791 CHEMBL1681929 CHEMBL1185860 CHEMBL304800 CHEMBL259632 CHEMBL466385 CHEMBL466384 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626
339 . 1 5 4 0.06 c(-C)(:c):c:c
#   query=CHEMBL1346239 num hits=3 minimum score=0.87 
#  Using CHEMBL1346239 CHEMBL1566675 CHEMBL1441218
340 . 1 32 36 2.41 O=C(-N-c1:c:c:c(-c2:n:c3:c:c:c(-C(-c4:c:c:c:c:c:4)=O):c:c:3:n:2):c:c:1)-c1:c:c:c:c:c:1
#   query=CHEMBL1863018 num hits=13 minimum score=0.82 
#  Using CHEMBL1863018 CHEMBL1863280 CHEMBL1862815 CHEMBL1863505 CHEMBL1863022 CHEMBL1863006 CHEMBL1863053 CHEMBL1863440 CHEMBL1863089 CHEMBL1863363 CHEMBL1863079 CHEMBL1862928 CHEMBL1862981
341 . 1 26 28 0.57 O=C(-N-C-C-C-N-C(-c1:c:c:c(-C):c:c:1)-c1:c:c:c:n:c:1)-c1:n:n:c:c:1
#   query=CHEMBL1092461 num hits=18 minimum score=0.80 
#  Using CHEMBL1092461 CHEMBL271519 CHEMBL1595271 CHEMBL1093775 CHEMBL1418976 CHEMBL1094003 CHEMBL1090095 CHEMBL590639 CHEMBL1579421 CHEMBL1093933 CHEMBL1090096 CHEMBL1090759 CHEMBL1516483 CHEMBL1880862 CHEMBL1401784 CHEMBL1892822 CHEMBL270580 CHEMBL1092460
342 . 1 22 23 0.38 Cl-c1:c:c(-N-C(-c(:c):c:c:c)=O):c:c:c:1-N1-C-C-N(-C)-C-C-1
#   query=CHEMBL369112 num hits=7 minimum score=0.81 
#  Using CHEMBL369112 CHEMBL359631 CHEMBL182321 CHEMBL182969 CHEMBL356339 CHEMBL116872 CHEMBL182654
343 . 1 22 24 0.33 O1-C-C-N(-c2:n:c:c(-c(:n:c3:n:c:n:c(-N):c:3):c):c:c:2)-C-C-1
#   query=CHEMBL409689 num hits=100 minimum score=0.83 
#  Using CHEMBL409689 CHEMBL432591 CHEMBL103525 CHEMBL317850 CHEMBL431042 CHEMBL104085 CHEMBL102180 CHEMBL318147 CHEMBL436875 CHEMBL318974 CHEMBL317453 CHEMBL105097 CHEMBL103732 CHEMBL317440 CHEMBL103765 CHEMBL318160 CHEMBL102565 CHEMBL318831 CHEMBL316575 CHEMBL503813 CHEMBL571954 CHEMBL566991 CHEMBL565692 CHEMBL565889 CHEMBL568055 CHEMBL565485 CHEMBL567851 CHEMBL502349 CHEMBL572221 CHEMBL566124 CHEMBL565696 CHEMBL413150 CHEMBL291261 CHEMBL606955 CHEMBL264993 CHEMBL385316 CHEMBL606952 CHEMBL287918 CHEMBL263413 CHEMBL36744 CHEMBL454618 CHEMBL454360 CHEMBL1185427 CHEMBL60407 CHEMBL172493 CHEMBL222579 CHEMBL222597 CHEMBL331714 CHEMBL367497 CHEMBL426750 CHEMBL477579 CHEMBL607009 CHEMBL318757 CHEMBL449636 CHEMBL459042 CHEMBL507338 CHEMBL527429 CHEMBL488505 CHEMBL607340 CHEMBL368421 CHEMBL368522 CHEMBL469027 CHEMBL514366 CHEMBL511773 CHEMBL607341 CHEMBL222762 CHEMBL222486 CHEMBL129897 CHEMBL293183 CHEMBL301037 CHEMBL610538 CHEMBL284522 CHEMBL454044 CHEMBL438542 CHEMBL1697757 CHEMBL610037 CHEMBL610799 CHEMBL170399 CHEMBL487840 CHEMBL411300 CHEMBL367962 CHEMBL56873 CHEMBL461947 CHEMBL476540 CHEMBL487647 CHEMBL519416 CHEMBL520872 CHEMBL520557 CHEMBL610800 CHEMBL1187494 CHEMBL390173 CHEMBL453076 CHEMBL118925 CHEMBL173749 CHEMBL222647 CHEMBL222814 CHEMBL405573 CHEMBL435898 CHEMBL607286 CHEMBL1223831
344 . 1 7 7 0.15 c1(-C):c:c:c:c:c:1
#   query=CHEMBL1434076 num hits=17 minimum score=0.80 
#  Using CHEMBL1434076 CHEMBL1593705 CHEMBL1400618 CHEMBL1870353 CHEMBL1430471 CHEMBL1437144 CHEMBL1601114 CHEMBL1471843 CHEMBL1895727 CHEMBL1575653 CHEMBL1485981 CHEMBL1590478 CHEMBL1348333 CHEMBL1539005 CHEMBL1603324 CHEMBL1485644 CHEMBL1593217
345 . 1 14 14 0.05 S(-c1:n:c(-C):c:c:c:1-C#N)-C-C(-N)=O
#   query=CHEMBL396113 num hits=11 minimum score=0.80 
#  Using CHEMBL396113 CHEMBL239793 CHEMBL239789 CHEMBL1162066 CHEMBL239791 CHEMBL139687 CHEMBL397746 CHEMBL397768 CHEMBL396325 CHEMBL397767 CHEMBL335132
346 . 1 37 39 8.73 O=C(-N-c1:c:c:c2:c(-N-C-C):c3:c:c:c(-N-C(-C-C-N(-C-C)-C-C)=O):c:c:3:n:c:2:c:1)-C-C-N(-C-C)-C-C
#   query=CHEMBL1553880 num hits=100 minimum score=0.96 
#  Using CHEMBL1553880 CHEMBL1434210 CHEMBL1436609 CHEMBL1516218 CHEMBL1515055 CHEMBL1869358 CHEMBL1868738 CHEMBL1371867 CHEMBL1866534 CHEMBL1354792 CHEMBL1512842 CHEMBL1374307 CHEMBL1330688 CHEMBL1594315 CHEMBL1721804 CHEMBL1395479 CHEMBL1322333 CHEMBL1402921 CHEMBL1891047 CHEMBL1612794 CHEMBL1711896 CHEMBL1735245 CHEMBL1874970 CHEMBL1317258 CHEMBL1605506 CHEMBL1372013 CHEMBL1489613 CHEMBL1567237 CHEMBL1394301 CHEMBL1872624 CHEMBL1486060 CHEMBL1446552 CHEMBL1337980 CHEMBL1590610 CHEMBL1597313 CHEMBL1890080 CHEMBL1556809 CHEMBL1512832 CHEMBL1358185 CHEMBL1314758 CHEMBL1316289 CHEMBL1403549 CHEMBL1476272 CHEMBL1354939 CHEMBL1338464 CHEMBL1398453 CHEMBL1521316 CHEMBL1474293 CHEMBL1591235 CHEMBL1496616 CHEMBL1394543 CHEMBL1604069 CHEMBL1355579 CHEMBL1495455 CHEMBL1562649 CHEMBL1435810 CHEMBL1482229 CHEMBL1595630 CHEMBL1554281 CHEMBL1443185 CHEMBL1894887 CHEMBL1427569 CHEMBL1335765 CHEMBL1442579 CHEMBL1732329 CHEMBL1493828 CHEMBL1703502 CHEMBL1315545 CHEMBL1403365 CHEMBL1461611 CHEMBL1436827 CHEMBL1325283 CHEMBL1449221 CHEMBL1329040 CHEMBL1321321 CHEMBL1330554 CHEMBL1868560 CHEMBL1355872 CHEMBL1713243 CHEMBL1551360 CHEMBL1901176 CHEMBL1355939 CHEMBL1558782 CHEMBL1452348 CHEMBL1377139 CHEMBL1433549 CHEMBL1554024 CHEMBL1475679 CHEMBL1358815 CHEMBL1715406 CHEMBL1724772 CHEMBL1532654 CHEMBL1557070 CHEMBL1554195 CHEMBL1444694 CHEMBL1475296 CHEMBL1446223 CHEMBL1557880 CHEMBL1736688 CHEMBL1867993
347 . 1 21 23 0.85 s1:c2:n(-C-C):c(:n(-c3:c:c:c:c:c:3):c(:c:2:c(-C):c:1-C)=O)=O
#   query=CHEMBL1450688 num hits=3 minimum score=0.86 
#  Using CHEMBL1450688 CHEMBL1344495 CHEMBL1557968
348 . 1 23 24 0.12 O-c1:c(-C=N-N-C(-C-N-c2:c:c:c:c:c:2)=O):c:c:c:c:1-C-C=C
#   query=CHEMBL1484719 num hits=3 minimum score=0.81 
#  Using CHEMBL1484719 CHEMBL1575432 CHEMBL1307983
349 . 1 17 18 0.08 Cl-c1:n(-C):n:c(-c2:c:c:c:c:c:2):c:1-C(-N-C)=O
#   query=CHEMBL188233 num hits=3 minimum score=0.84 
#  Using CHEMBL188233 CHEMBL187442 CHEMBL187548
350 . 1 24 26 0.20 N(-c1:n:c(-C):c:c:c:1)-C(-c1:n:c(-C-O-c2:c:c:c:c:c:2):c:c:c:1)=O
## Total: 350/282.0s (1.2/s) Complete: 347/192.0s (1.8/s) Incomplete: 0/0.0s Fail: 3 Kill: 0
#   query=CHEMBL1669371 num hits=100 minimum score=0.95 
#  Using CHEMBL1669371 CHEMBL1669372 CHEMBL1669363 CHEMBL1669364 CHEMBL1669365 CHEMBL1669366 CHEMBL1669373 CHEMBL1782978 CHEMBL1669374 CHEMBL1782979 CHEMBL1289594 CHEMBL575821 CHEMBL1289801 CHEMBL1289698 CHEMBL1289699 CHEMBL1782980 CHEMBL118315 CHEMBL1782981 CHEMBL1289487 CHEMBL1289253 CHEMBL1289593 CHEMBL1289369 CHEMBL1289370 CHEMBL1289486 CHEMBL15129 CHEMBL142913 CHEMBL331987 CHEMBL15170 CHEMBL1210954 CHEMBL1778376 CHEMBL1212948 CHEMBL1782982 CHEMBL1778377 CHEMBL1782983 CHEMBL1818712 CHEMBL1818720 CHEMBL141514 CHEMBL102442 CHEMBL1818718 CHEMBL1290025 CHEMBL1289802 CHEMBL1818713 CHEMBL1818721 CHEMBL1818719 CHEMBL1200735 CHEMBL1289915 CHEMBL105639 CHEMBL104989 CHEMBL323364 CHEMBL1290127 CHEMBL316991 CHEMBL1289914 CHEMBL15071 CHEMBL317853 CHEMBL104441 CHEMBL106279 CHEMBL1290024 CHEMBL15426 CHEMBL31 CHEMBL1818704 CHEMBL138046 CHEMBL1818715 CHEMBL1818714 CHEMBL279381 CHEMBL1818705 CHEMBL553777 CHEMBL95297 CHEMBL1818722 CHEMBL138421 CHEMBL15372 CHEMBL563211 CHEMBL104882 CHEMBL390003 CHEMBL1818724 CHEMBL123545 CHEMBL1818710 CHEMBL1778385 CHEMBL1778384 CHEMBL104145 CHEMBL171343 CHEMBL172043 CHEMBL556360 CHEMBL395556 CHEMBL1688949 CHEMBL230600 CHEMBL278184 CHEMBL430148 CHEMBL108828 CHEMBL1818706 CHEMBL461371 CHEMBL418355 CHEMBL1818716 CHEMBL1818711 CHEMBL387837 CHEMBL15521 CHEMBL1818717 CHEMBL14714 CHEMBL104743 CHEMBL1818708 CHEMBL1276635
351 . 1 24 25 5.21 F-c1:c:c2:c(:c(-C(-O)=O):c:n(-C-C):c:2:c(-O-C):c:1-N(-C-C)-C-C)=O
#   query=CHEMBL1783735 num hits=11 minimum score=0.80 
#  Using CHEMBL1783735 CHEMBL608393 CHEMBL489335 CHEMBL489334 CHEMBL489514 CHEMBL491323 CHEMBL239253 CHEMBL446224 CHEMBL491151 CHEMBL490961 CHEMBL398042
352 . 1 16 16 0.09 O=C(-N-C)-c1:c:c(-S-c(:n):n:c):c:c:c:1-N
#   query=CHEMBL567177 num hits=2 minimum score=0.81 
#  Using CHEMBL567177 CHEMBL583708
353 . 1 22 25 0.42 N(-C)(-C1-c2:c:c:c:c:c:2-C-C-C-1)-C1-c2:c:c:c:c:c:2-C-C-C-1
#   query=CHEMBL1760050 num hits=14 minimum score=0.81 
#  Using CHEMBL1760050 CHEMBL1760052 CHEMBL1760053 CHEMBL1760035 CHEMBL1760049 CHEMBL1760051 CHEMBL1760041 CHEMBL1760058 CHEMBL1760057 CHEMBL1760055 CHEMBL1760054 CHEMBL1760037 CHEMBL1760038 CHEMBL1738698
354 . 1 24 25 0.42 N(-c1:c:c:c:c:c:1)-c1:n:c:c:c(-N-c(:c):c:c(:c:c:c):c(:n):c):n:1
#   query=CHEMBL259100 num hits=100 minimum score=0.83 
#  Using CHEMBL500527 CHEMBL1083581 CHEMBL51803 CHEMBL71392 CHEMBL231993 CHEMBL232229 CHEMBL234068 CHEMBL259423 CHEMBL390121 CHEMBL390236 CHEMBL390431 CHEMBL390237 CHEMBL266259 CHEMBL259100 CHEMBL1643577 CHEMBL1643578 CHEMBL232221 CHEMBL232220 CHEMBL1085957 CHEMBL1085954 CHEMBL554802 CHEMBL558552 CHEMBL20605 CHEMBL49842 CHEMBL302345 CHEMBL304547 CHEMBL351971 CHEMBL302569 CHEMBL69756 CHEMBL304315 CHEMBL66959 CHEMBL159531 CHEMBL302099 CHEMBL304851 CHEMBL554083 CHEMBL556520 CHEMBL555883 CHEMBL305517 CHEMBL304979 CHEMBL68098 CHEMBL242648 CHEMBL158624 CHEMBL350923 CHEMBL1085955 CHEMBL1085956 CHEMBL1162976 CHEMBL509082 CHEMBL343756 CHEMBL434804 CHEMBL136840 CHEMBL539458 CHEMBL555840 CHEMBL539728 CHEMBL70333 CHEMBL69747 CHEMBL1253218 CHEMBL260908 CHEMBL261479 CHEMBL161390 CHEMBL259783 CHEMBL260403 CHEMBL263891 CHEMBL264969 CHEMBL589104 CHEMBL259578 CHEMBL259175 CHEMBL1766459 CHEMBL589360 CHEMBL258976 CHEMBL161370 CHEMBL1766458 CHEMBL264700 CHEMBL445447 CHEMBL1231634 CHEMBL590729 CHEMBL264930 CHEMBL232631 CHEMBL261676 CHEMBL270883 CHEMBL406974 CHEMBL219225 CHEMBL478209 CHEMBL135234 CHEMBL142932 CHEMBL469835 CHEMBL1241091 CHEMBL505232 CHEMBL506691 CHEMBL193848 CHEMBL218697 CHEMBL513713 CHEMBL141297 CHEMBL143300 CHEMBL595538 CHEMBL501809 CHEMBL590107 CHEMBL337491 CHEMBL593587 CHEMBL413472 CHEMBL552715
355 . 1 13 12 0.19 O(-C(-C)-C-O)-C(-O-C-C-C-C)-C-C
#   query=CHEMBL1473737 num hits=90 minimum score=0.80 
#  Using CHEMBL1473737 CHEMBL1473702 CHEMBL1477439 CHEMBL1447886 CHEMBL1710975 CHEMBL1699692 CHEMBL1715856 CHEMBL1734736 CHEMBL364351 CHEMBL1324299 CHEMBL1395323 CHEMBL1323200 CHEMBL1311892 CHEMBL1699740 CHEMBL1551290 CHEMBL1472276 CHEMBL1726619 CHEMBL1868096 CHEMBL1730804 CHEMBL1702803 CHEMBL1552923 CHEMBL1492860 CHEMBL1876411 CHEMBL1478638 CHEMBL1523902 CHEMBL1354768 CHEMBL1400987 CHEMBL1478595 CHEMBL1462920 CHEMBL1886493 CHEMBL1512769 CHEMBL1591434 CHEMBL1357579 CHEMBL1608721 CHEMBL1714650 CHEMBL1358442 CHEMBL1436266 CHEMBL1524992 CHEMBL1436598 CHEMBL1358056 CHEMBL1569216 CHEMBL1364086 CHEMBL1434046 CHEMBL1876698 CHEMBL1363910 CHEMBL1556053 CHEMBL1318389 CHEMBL1552609 CHEMBL1514386 CHEMBL1475214 CHEMBL1596523 CHEMBL1597368 CHEMBL1332639 CHEMBL1476558 CHEMBL1605556 CHEMBL1398120 CHEMBL1319675 CHEMBL1593560 CHEMBL1443062 CHEMBL1376026 CHEMBL1897953 CHEMBL1404752 CHEMBL1593236 CHEMBL1599825 CHEMBL1581101 CHEMBL1402951 CHEMBL1558942 CHEMBL1590744 CHEMBL1476489 CHEMBL1317257 CHEMBL1570836 CHEMBL1421676 CHEMBL1501082 CHEMBL1374252 CHEMBL1472766 CHEMBL1733346 CHEMBL1538948 CHEMBL1877529 CHEMBL1564015 CHEMBL1512197 CHEMBL1335390 CHEMBL1453069 CHEMBL1314002 CHEMBL1735747 CHEMBL1874410 CHEMBL1727744 CHEMBL1328575 CHEMBL1901321 CHEMBL1399170 CHEMBL1725284
356 . 1 13 14 0.15 S(-c1:c2:c:c:c:c:c:2:n(-C):c:1)-C-C
#   query=CHEMBL1312531 num hits=7 minimum score=0.80 
#  Using CHEMBL1312531 CHEMBL1414252 CHEMBL1506367 CHEMBL1540662 CHEMBL1385653 CHEMBL1441473 CHEMBL1381390
357 . 1 20 21 0.07 S(-N-C-c1:o:c:c:c:1)(-c1:c:c:c(-C=C-C=O):c:c:1)(=O)=O
#   query=CHEMBL1338974 num hits=100 minimum score=0.82 
#  Using CHEMBL1338974 CHEMBL1414854 CHEMBL1506237 CHEMBL1398798 CHEMBL1351558 CHEMBL1899536 CHEMBL1501807 CHEMBL1391845 CHEMBL1450155 CHEMBL1463946 CHEMBL1413296 CHEMBL1884287 CHEMBL1712320 CHEMBL1561339 CHEMBL1511186 CHEMBL1498166 CHEMBL1582522 CHEMBL1592360 CHEMBL1335639 CHEMBL1344783 CHEMBL1894320 CHEMBL1402700 CHEMBL1353251 CHEMBL1322865 CHEMBL1569348 CHEMBL1580428 CHEMBL1568759 CHEMBL1417246 CHEMBL1503779 CHEMBL1575155 CHEMBL1310266 CHEMBL1546655 CHEMBL1523433 CHEMBL1413198 CHEMBL1437498 CHEMBL1525175 CHEMBL1426451 CHEMBL1345854 CHEMBL1475278 CHEMBL1520573 CHEMBL1333055 CHEMBL1306395 CHEMBL1732881 CHEMBL1485897 CHEMBL1472186 CHEMBL1430796 CHEMBL1353641 CHEMBL1455209 CHEMBL1553725 CHEMBL1605568 CHEMBL1898527 CHEMBL1447250 CHEMBL1610650 CHEMBL1301433 CHEMBL1568313 CHEMBL1603108 CHEMBL1542272 CHEMBL1369576 CHEMBL1312556 CHEMBL1539013 CHEMBL1347555 CHEMBL1405777 CHEMBL1351809 CHEMBL1567417 CHEMBL1371341 CHEMBL582738 CHEMBL585959 CHEMBL1546859 CHEMBL1585700 CHEMBL1500908 CHEMBL1377637 CHEMBL1716351 CHEMBL1465649 CHEMBL1568463 CHEMBL1535737 CHEMBL1369446 CHEMBL1330386 CHEMBL1351634 CHEMBL1342610 CHEMBL1718791 CHEMBL1302384 CHEMBL1490515 CHEMBL1555718 CHEMBL1306305 CHEMBL1323468 CHEMBL1491372 CHEMBL1359102 CHEMBL1892519 CHEMBL1479212 CHEMBL1348771 CHEMBL1431315 CHEMBL1586123 CHEMBL1564026 CHEMBL1735997 CHEMBL1604704 CHEMBL1300274 CHEMBL1319581 CHEMBL1379381 CHEMBL1352827 CHEMBL1360662
358 . 1 11 11 0.10 s1:c:c(-C):c(-C):c:1-N-C(-C)=O
#   query=CHEMBL1523079 num hits=18 minimum score=0.80 
#  Using CHEMBL1523079 CHEMBL1359608 CHEMBL1549883 CHEMBL1538226 CHEMBL1612174 CHEMBL1480645 CHEMBL1439437 CHEMBL1509705 CHEMBL1408241 CHEMBL1480103 CHEMBL1522531 CHEMBL1877358 CHEMBL1333805 CHEMBL1612433 CHEMBL1578235 CHEMBL1565308 CHEMBL1536813 CHEMBL1587266
359 . 1 14 14 0.07 S1-C(-C(-N(-C-C)-C-1=O)=O)=C-c:c:c:c
#   query=CHEMBL80020 num hits=26 minimum score=0.81 
#  Using CHEMBL80020 CHEMBL309473 CHEMBL79967 CHEMBL80019 CHEMBL309951 CHEMBL79283 CHEMBL81920 CHEMBL81541 CHEMBL80074 CHEMBL150911 CHEMBL82077 CHEMBL81858 CHEMBL70721 CHEMBL421045 CHEMBL71457 CHEMBL112341 CHEMBL79771 CHEMBL116389 CHEMBL70714 CHEMBL72601 CHEMBL81648 CHEMBL83089 CHEMBL79800 CHEMBL311669 CHEMBL323844 CHEMBL70110
360 . 1 11 11 0.04 n1(-C-C):c:c:c(:c(-O):c:1-C)=O
#   query=CHEMBL413277 num hits=100 minimum score=0.99 
#  Using CHEMBL413277 CHEMBL122895 CHEMBL123278 CHEMBL123363 CHEMBL123829 CHEMBL420327 CHEMBL332857 CHEMBL122141 CHEMBL333490 CHEMBL123484 CHEMBL331860 CHEMBL332863 CHEMBL263744 CHEMBL333561 CHEMBL123230 CHEMBL121780 CHEMBL123815 CHEMBL332997 CHEMBL332386 CHEMBL331679 CHEMBL124351 CHEMBL332859 CHEMBL123418 CHEMBL134380 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL1711419 CHEMBL336650 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL268814 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL409046 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL413230 CHEMBL436898 CHEMBL437607 CHEMBL454044 CHEMBL468719 CHEMBL467872 CHEMBL1207498 CHEMBL524689 CHEMBL525264 CHEMBL1165669 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL438542 CHEMBL413404 CHEMBL414770 CHEMBL412044 CHEMBL508136 CHEMBL384588 CHEMBL386908 CHEMBL385985 CHEMBL268154 CHEMBL408473 CHEMBL410987
361 . 1 5 4 0.09 C(-C)(-C)-C-C
#   query=CHEMBL1582293 num hits=3 minimum score=0.87 
#  Using CHEMBL1582293 CHEMBL1351052 CHEMBL1519003
362 . 1 22 23 0.09 N(-C-C)-C(-c1:c:c:c:c:c:1-N-C(-C=C-c1:c:c:c:c:c:1)=O)=O
#   query=CHEMBL1454694 num hits=2 minimum score=0.82 
#  Using CHEMBL1454694 CHEMBL1701969
363 . 1 20 22 0.27 O-C-C-C-N(-C-C)-C(-N-C12-C-C3-C-C(-C-C(-C-3)-C-2)-C-1)=O
#   query=CHEMBL437574 num hits=33 minimum score=0.81 
#  Using CHEMBL437574 CHEMBL391220 CHEMBL1186223 CHEMBL238769 CHEMBL559757 CHEMBL241119 CHEMBL238117 CHEMBL550723 CHEMBL104461 CHEMBL558517 CHEMBL54826 CHEMBL55606 CHEMBL56296 CHEMBL105440 CHEMBL105342 CHEMBL106542 CHEMBL293527 CHEMBL551930 CHEMBL1189396 CHEMBL1183837 CHEMBL599540 CHEMBL560190 CHEMBL559110 CHEMBL1197169 CHEMBL561670 CHEMBL563663 CHEMBL1182431 CHEMBL559109 CHEMBL560330 CHEMBL561389 CHEMBL449337 CHEMBL558518 CHEMBL592152
364 . 1 14 15 0.15 N1(-C)-C-C-C-C-1-c1:c:c:c:n(-C-C):c:1
#   query=CHEMBL218375 num hits=64 minimum score=0.80 
#  Using CHEMBL218375 CHEMBL218369 CHEMBL217984 CHEMBL374527 CHEMBL222020 CHEMBL218374 CHEMBL218037 CHEMBL376076 CHEMBL221961 CHEMBL218036 CHEMBL221977 CHEMBL218366 CHEMBL220753 CHEMBL373504 CHEMBL221904 CHEMBL374939 CHEMBL220703 CHEMBL221638 CHEMBL221867 CHEMBL219487 CHEMBL221865 CHEMBL220701 CHEMBL385288 CHEMBL376910 CHEMBL385108 CHEMBL218350 CHEMBL374979 CHEMBL373739 CHEMBL221130 CHEMBL373893 CHEMBL375854 CHEMBL219433 CHEMBL386987 CHEMBL375880 CHEMBL387161 CHEMBL221712 CHEMBL218218 CHEMBL387451 CHEMBL221251 CHEMBL217965 CHEMBL386308 CHEMBL221078 CHEMBL426551 CHEMBL219327 CHEMBL222062 CHEMBL221790 CHEMBL221978 CHEMBL374978 CHEMBL219588 CHEMBL221601 CHEMBL221639 CHEMBL218297 CHEMBL219431 CHEMBL219380 CHEMBL217979 CHEMBL374274 CHEMBL441870 CHEMBL375315 CHEMBL222058 CHEMBL219589 CHEMBL221345 CHEMBL218555 CHEMBL219432 CHEMBL218503
365 . 1 17 17 0.17 S(-N-C(-C)-C)(-c1:c:c:c:c(:c:c:c:c):c:1)(=O)=O
#   query=CHEMBL573767 num hits=19 minimum score=0.80 
#  Using CHEMBL573767 CHEMBL573821 CHEMBL573883 CHEMBL352957 CHEMBL573891 CHEMBL469003 CHEMBL467387 CHEMBL573727 CHEMBL376920 CHEMBL478822 CHEMBL223828 CHEMBL454994 CHEMBL246655 CHEMBL1299818 CHEMBL412622 CHEMBL1533096 CHEMBL1307432 CHEMBL1533491 CHEMBL1339394
366 . 1 17 17 0.16 N-c1:n:c(-c(:c):c:c:c):c:c(-c:c:c):c:1-C#N
#   query=CHEMBL1400132 num hits=14 minimum score=0.80 
#  Using CHEMBL1400132 CHEMBL1531258 CHEMBL104732 CHEMBL227423 CHEMBL600589 CHEMBL1543654 CHEMBL1289809 CHEMBL469331 CHEMBL262070 CHEMBL594854 CHEMBL141530 CHEMBL144626 CHEMBL142625 CHEMBL452562
367 . 1 17 18 0.11 O-c1:c:c:c:c:c:1-C=C-C(-c1:c:c:c:c:c:1)=O
#   query=CHEMBL220914 num hits=20 minimum score=0.81 
#  Using CHEMBL220914 CHEMBL221910 CHEMBL218154 CHEMBL375086 CHEMBL1097431 CHEMBL1208615 CHEMBL220584 CHEMBL218667 CHEMBL188757 CHEMBL220984 CHEMBL387135 CHEMBL541637 CHEMBL384100 CHEMBL373680 CHEMBL221033 CHEMBL218722 CHEMBL222025 CHEMBL584531 CHEMBL221434 CHEMBL218498
368 . 1 18 21 0.68 O1-O-C(-O-C2-1-C1-C-C3-C-C(-C-1)-C-C-2-C-3)(-C-C)-C-C
#   query=CHEMBL130791 num hits=100 minimum score=0.92 
#  Using CHEMBL42740 CHEMBL130791 CHEMBL162564 CHEMBL452902 CHEMBL179946 CHEMBL275208 CHEMBL386887 CHEMBL505975 CHEMBL388265 CHEMBL118681 CHEMBL242974 CHEMBL242981 CHEMBL333357 CHEMBL453689 CHEMBL325230 CHEMBL387816 CHEMBL164355 CHEMBL15100 CHEMBL243200 CHEMBL359788 CHEMBL331653 CHEMBL1161991 CHEMBL159391 CHEMBL438833 CHEMBL120023 CHEMBL1161990 CHEMBL266988 CHEMBL242984 CHEMBL495997 CHEMBL43791 CHEMBL17951 CHEMBL242089 CHEMBL163808 CHEMBL1643492 CHEMBL412921 CHEMBL503303 CHEMBL1161419 CHEMBL390914 CHEMBL334661 CHEMBL304089 CHEMBL36631 CHEMBL242087 CHEMBL410083 CHEMBL17936 CHEMBL453184 CHEMBL1643494 CHEMBL589082 CHEMBL413892 CHEMBL1643497 CHEMBL452372 CHEMBL375070 CHEMBL285479 CHEMBL418039 CHEMBL340058 CHEMBL452942 CHEMBL1643493 CHEMBL32355 CHEMBL409055 CHEMBL211147 CHEMBL101816 CHEMBL280264 CHEMBL14892 CHEMBL522293 CHEMBL499828 CHEMBL448882 CHEMBL180777 CHEMBL274012 CHEMBL499265 CHEMBL378466 CHEMBL426170 CHEMBL556327 CHEMBL410283 CHEMBL98884 CHEMBL99392 CHEMBL525083 CHEMBL510791 CHEMBL527100 CHEMBL526857 CHEMBL525955 CHEMBL448129 CHEMBL443186 CHEMBL503808 CHEMBL493317 CHEMBL445478 CHEMBL451679 CHEMBL1095992 CHEMBL242979 CHEMBL502053 CHEMBL100142 CHEMBL507097 CHEMBL223552 CHEMBL1643495 CHEMBL413676 CHEMBL372401 CHEMBL436918 CHEMBL425624 CHEMBL454186 CHEMBL454745 CHEMBL146895 CHEMBL191942
369 . 1 15 15 0.38 O=C(-N-C(-C-c1:c:c:c:c:c:1)-C(-N)=O)-C
#   query=CHEMBL529457 num hits=48 minimum score=0.80 
#  Using CHEMBL529457 CHEMBL545860 CHEMBL526965 CHEMBL586823 CHEMBL537335 CHEMBL537347 CHEMBL536859 CHEMBL531172 CHEMBL547721 CHEMBL524757 CHEMBL526054 CHEMBL531239 CHEMBL534072 CHEMBL524964 CHEMBL588285 CHEMBL547819 CHEMBL532247 CHEMBL529323 CHEMBL528788 CHEMBL547602 CHEMBL532268 CHEMBL582162 CHEMBL536451 CHEMBL528424 CHEMBL527188 CHEMBL548138 CHEMBL533412 CHEMBL547251 CHEMBL588171 CHEMBL546359 CHEMBL531349 CHEMBL548530 CHEMBL580463 CHEMBL528570 CHEMBL535712 CHEMBL535319 CHEMBL546148 CHEMBL586916 CHEMBL535229 CHEMBL587649 CHEMBL537127 CHEMBL588341 CHEMBL531001 CHEMBL529735 CHEMBL547870 CHEMBL548320 CHEMBL524609 CHEMBL587495
370 . 1 13 14 0.15 n1:c2:c:c:c:c:c:2:n:c:1-c:c:c:c
#   query=CHEMBL1812692 num hits=13 minimum score=0.80 
#  Using CHEMBL1812692 CHEMBL258476 CHEMBL1812664 CHEMBL1812694 CHEMBL1812691 CHEMBL1812693 CHEMBL1812669 CHEMBL1812841 CHEMBL1812703 CHEMBL1812845 CHEMBL1812683 CHEMBL1812668 CHEMBL1812666
371 . 1 25 27 0.25 N1(-C-C-N(-c2:c:c:c:c:c:2)-C-C-1)-C-C1-N-C(-O-C-1-C-O-C(-C-C)=O)=O
#   query=CHEMBL1405811 num hits=2 minimum score=0.87 
#  Using CHEMBL1405811 CHEMBL1413891
372 . 1 22 24 0.17 P(-c1:c:c:c:c:c:1)(-c1:c:c:c:c:c:1)(-C-O-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1350360 num hits=14 minimum score=0.81 
#  Using CHEMBL1350360 CHEMBL1410547 CHEMBL1488719 CHEMBL1508485 CHEMBL1557598 CHEMBL1556928 CHEMBL1302581 CHEMBL1461891 CHEMBL1458283 CHEMBL1423088 CHEMBL1713100 CHEMBL1703806 CHEMBL1449549 CHEMBL1413714
373 . 1 16 16 0.07 N1-C(-C(-O)=C(-C(-O-C)=O)-C=1-C)=C-c:c:c:c
#   query=CHEMBL250619 num hits=13 minimum score=0.80 
#  Using CHEMBL250619 CHEMBL248622 CHEMBL248624 CHEMBL422466 CHEMBL361673 CHEMBL479309 CHEMBL248609 CHEMBL248815 CHEMBL249043 CHEMBL250652 CHEMBL437969 CHEMBL239474 CHEMBL248817
374 . 1 24 26 2.61 O1-C-C=C(-C(-O)-C-C2-C-C-C-C3-C(-C)(-C-O)-C(-O)-C-C-C-3-2-C)-C-1=O
#   query=CHEMBL439227 num hits=15 minimum score=0.81 
#  Using CHEMBL439227 CHEMBL254708 CHEMBL252821 CHEMBL254501 CHEMBL253403 CHEMBL254922 CHEMBL253645 CHEMBL398741 CHEMBL409767 CHEMBL436832 CHEMBL252999 CHEMBL400697 CHEMBL399263 CHEMBL253404 CHEMBL252236
375 . 1 30 33 6.15 N(-C-C)(-C-C)-C-C-C-N-c1:n:c(-N-C-C-C):n:c(-N-C23-C-C4-C-C(-C-C(-C-4)-C-3)-C-2):n:1
## Total: 375/300.3s (1.2/s) Complete: 372/210.3s (1.8/s) Incomplete: 0/0.0s Fail: 3 Kill: 0
#   query=CHEMBL487215 num hits=100 minimum score=0.80 
#  Using CHEMBL487215 CHEMBL519736 CHEMBL487418 CHEMBL1414904 CHEMBL510411 CHEMBL508532 CHEMBL495475 CHEMBL1370024 CHEMBL487214 CHEMBL491523 CHEMBL521623 CHEMBL518690 CHEMBL521394 CHEMBL459053 CHEMBL495476 CHEMBL221190 CHEMBL468453 CHEMBL455623 CHEMBL460047 CHEMBL455369 CHEMBL514923 CHEMBL605539 CHEMBL596825 CHEMBL175857 CHEMBL471889 CHEMBL458904 CHEMBL601587 CHEMBL359649 CHEMBL459054 CHEMBL454803 CHEMBL598248 CHEMBL366713 CHEMBL605419 CHEMBL452903 CHEMBL518677 CHEMBL444750 CHEMBL454590 CHEMBL449447 CHEMBL508105 CHEMBL502183 CHEMBL445172 CHEMBL602455 CHEMBL605191 CHEMBL366736 CHEMBL603702 CHEMBL602053 CHEMBL603477 CHEMBL606256 CHEMBL599078 CHEMBL284006 CHEMBL602456 CHEMBL65755 CHEMBL304018 CHEMBL599978 CHEMBL18380 CHEMBL598878 CHEMBL436474 CHEMBL600585 CHEMBL598029 CHEMBL600785 CHEMBL605336 CHEMBL600187 CHEMBL591452 CHEMBL606161 CHEMBL512822 CHEMBL179075 CHEMBL368536 CHEMBL175658 CHEMBL540455 CHEMBL362015 CHEMBL602250 CHEMBL176033 CHEMBL24323 CHEMBL440125 CHEMBL598300 CHEMBL292540 CHEMBL25671 CHEMBL478583 CHEMBL478790 CHEMBL600186 CHEMBL17614 CHEMBL304236 CHEMBL468664 CHEMBL179253 CHEMBL175945 CHEMBL454500 CHEMBL25302 CHEMBL24327 CHEMBL468663 CHEMBL25765 CHEMBL180214 CHEMBL478713 CHEMBL25935 CHEMBL24385 CHEMBL26493 CHEMBL512793 CHEMBL282371 CHEMBL24659 CHEMBL25413 CHEMBL282965
376 . 1 21 22 2.68 O(-C)-c1:c:c:c:c(:c:c(-C):c(-C):c-c2:c:c:c(-O):c:c:2):c:1
#   query=CHEMBL1490328 num hits=6 minimum score=0.83 
#  Using CHEMBL1490328 CHEMBL1742157 CHEMBL1537321 CHEMBL1468639 CHEMBL1465984 CHEMBL1537243
377 . 1 16 17 0.06 N(-c1:n:o:c:c:1)-C(-c1:c:c:c:c:c:1-O-C)=O
#   query=CHEMBL1576880 num hits=6 minimum score=0.81 
#  Using CHEMBL1576880 CHEMBL22005 CHEMBL572468 CHEMBL36499 CHEMBL573854 CHEMBL572441
378 . 1 13 14 0.09 N1-C-C-c2:c:c:c:c:c:2-C-1-C-C-C
#   query=CHEMBL92392 num hits=2 minimum score=0.91 
#  Using CHEMBL92392 CHEMBL319953
379 . 1 13 14 0.04 O=c1:n(-C):c(-c2:s:c:c:c:2):n:n:1-C
#   query=CHEMBL271948 num hits=16 minimum score=0.80 
#  Using CHEMBL271948 CHEMBL271947 CHEMBL261466 CHEMBL412303 CHEMBL401891 CHEMBL262879 CHEMBL261030 CHEMBL410282 CHEMBL256263 CHEMBL255401 CHEMBL401548 CHEMBL265950 CHEMBL272753 CHEMBL260819 CHEMBL407706 CHEMBL270573
380 . 1 26 28 0.47 S(-N-c1:c:c(-N2-C-C(-N-C(-C)-C-2)-C):c:c:c:1-O-C)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL341314 num hits=71 minimum score=0.80 
#  Using CHEMBL341314 CHEMBL336978 CHEMBL337459 CHEMBL77067 CHEMBL423330 CHEMBL130401 CHEMBL130871 CHEMBL134243 CHEMBL310313 CHEMBL311135 CHEMBL336949 CHEMBL134042 CHEMBL334891 CHEMBL407143 CHEMBL318300 CHEMBL337253 CHEMBL75974 CHEMBL78037 CHEMBL132963 CHEMBL76201 CHEMBL131361 CHEMBL76963 CHEMBL133185 CHEMBL75868 CHEMBL129842 CHEMBL316967 CHEMBL335284 CHEMBL339077 CHEMBL133929 CHEMBL336644 CHEMBL133511 CHEMBL337451 CHEMBL424449 CHEMBL103838 CHEMBL335628 CHEMBL132007 CHEMBL132006 CHEMBL130106 CHEMBL130931 CHEMBL340977 CHEMBL76035 CHEMBL432543 CHEMBL420952 CHEMBL134030 CHEMBL76813 CHEMBL309687 CHEMBL336314 CHEMBL131944 CHEMBL134191 CHEMBL334979 CHEMBL336958 CHEMBL133644 CHEMBL337737 CHEMBL311370 CHEMBL306929 CHEMBL77338 CHEMBL80295 CHEMBL131768 CHEMBL336864 CHEMBL76812 CHEMBL134004 CHEMBL131229 CHEMBL311740 CHEMBL334539 CHEMBL263245 CHEMBL132014 CHEMBL405008 CHEMBL420941 CHEMBL311101 CHEMBL422240 CHEMBL76076
381 . 1 28 29 0.36 P(-O)(-O)(-O-c1:c:c:c(-C-C(-N-C(-C)=O)-C(-N-C-c2:n:c(-C-C):n:o:2)=O):c:c:1)=O
#   query=CHEMBL1669411 num hits=64 minimum score=0.80 
#  Using CHEMBL1669411 CHEMBL1669408 CHEMBL1669409 CHEMBL1669410 CHEMBL556506 CHEMBL1669427 CHEMBL1092663 CHEMBL1669422 CHEMBL1669425 CHEMBL1090175 CHEMBL1669426 CHEMBL1669418 CHEMBL1669421 CHEMBL1669419 CHEMBL1669424 CHEMBL1669420 CHEMBL1669423 CHEMBL1092597 CHEMBL168704 CHEMBL355455 CHEMBL172233 CHEMBL355392 CHEMBL352375 CHEMBL355769 CHEMBL1090176 CHEMBL369575 CHEMBL1090526 CHEMBL22108 CHEMBL1669406 CHEMBL1669413 CHEMBL1669405 CHEMBL1669412 CHEMBL1669407 CHEMBL1090186 CHEMBL1669417 CHEMBL1669414 CHEMBL1669416 CHEMBL1669415 CHEMBL559251 CHEMBL167027 CHEMBL354841 CHEMBL1088899 CHEMBL353290 CHEMBL354678 CHEMBL167223 CHEMBL352966 CHEMBL352404 CHEMBL423831 CHEMBL1088882 CHEMBL168707 CHEMBL1088898 CHEMBL170088 CHEMBL1092258 CHEMBL1092649 CHEMBL1092600 CHEMBL1092259 CHEMBL354523 CHEMBL1088900 CHEMBL169401 CHEMBL352723 CHEMBL1092651 CHEMBL1092650 CHEMBL1092598 CHEMBL1093623
382 . 1 16 17 0.26 n(:c:c):c-C-C1-c2:c:c:c:c:c:2-C-C=1-C-C
#   query=CHEMBL471039 num hits=100 minimum score=0.82 
#  Using CHEMBL471039 CHEMBL514312 CHEMBL497247 CHEMBL496895 CHEMBL522407 CHEMBL497934 CHEMBL497077 CHEMBL511277 CHEMBL511643 CHEMBL471040 CHEMBL471456 CHEMBL497916 CHEMBL471725 CHEMBL515551 CHEMBL220755 CHEMBL471457 CHEMBL516356 CHEMBL471458 CHEMBL523081 CHEMBL473571 CHEMBL470406 CHEMBL473772 CHEMBL368744 CHEMBL512884 CHEMBL471874 CHEMBL475356 CHEMBL221906 CHEMBL220807 CHEMBL176451 CHEMBL447391 CHEMBL471670 CHEMBL511155 CHEMBL473359 CHEMBL473969 CHEMBL516082 CHEMBL475186 CHEMBL475553 CHEMBL176856 CHEMBL175125 CHEMBL470397 CHEMBL511804 CHEMBL472598 CHEMBL174870 CHEMBL475552 CHEMBL222012 CHEMBL369177 CHEMBL368126 CHEMBL512351 CHEMBL470186 CHEMBL175142 CHEMBL471726 CHEMBL174791 CHEMBL425859 CHEMBL470398 CHEMBL175014 CHEMBL175031 CHEMBL471921 CHEMBL176243 CHEMBL218074 CHEMBL172256 CHEMBL176210 CHEMBL177109 CHEMBL221703 CHEMBL176268 CHEMBL368614 CHEMBL514667 CHEMBL221231 CHEMBL426416 CHEMBL220757 CHEMBL384658 CHEMBL474650 CHEMBL475370 CHEMBL473168 CHEMBL221178 CHEMBL369086 CHEMBL367953 CHEMBL369015 CHEMBL174558 CHEMBL174499 CHEMBL172360 CHEMBL174740 CHEMBL221756 CHEMBL472973 CHEMBL367340 CHEMBL218087 CHEMBL470719 CHEMBL366894 CHEMBL218528 CHEMBL220654 CHEMBL177444 CHEMBL175329 CHEMBL425858 CHEMBL221921 CHEMBL369084 CHEMBL472599 CHEMBL369681 CHEMBL218127 CHEMBL471583 CHEMBL435741 CHEMBL174111
383 . 1 25 27 1.31 O=C(-N-c1:n:c:c:c:c:1)-c1:c:c:c:c:c:1-N-C(-c1:c:c:c(-C):c:c:1)=O
#   query=CHEMBL1184499 num hits=8 minimum score=0.81 
#  Using CHEMBL1184499 CHEMBL352535 CHEMBL1181411 CHEMBL1181407 CHEMBL169869 CHEMBL1181430 CHEMBL169789 CHEMBL170592
384 . 1 21 22 0.08 S(-N)(-c1:c:c:c(-C-C-n2:c(-C):c:c(-C):c:c:2-C):c:c:1)(=O)=O
#   query=CHEMBL488270 num hits=100 minimum score=0.97 
#  Using CHEMBL488270 CHEMBL447317 CHEMBL474724 CHEMBL514316 CHEMBL523597 CHEMBL515724 CHEMBL487254 CHEMBL475334 CHEMBL474927 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL394317 CHEMBL394318 CHEMBL449636 CHEMBL459042 CHEMBL507338 CHEMBL527429 CHEMBL240194 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL268814 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL409046 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL413230 CHEMBL436898 CHEMBL437607 CHEMBL454044 CHEMBL468719 CHEMBL467872 CHEMBL1207498 CHEMBL524689 CHEMBL525264 CHEMBL1165669 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL438542 CHEMBL413404 CHEMBL414770 CHEMBL412044 CHEMBL508136 CHEMBL384588 CHEMBL386908 CHEMBL385985 CHEMBL268154 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL407604 CHEMBL415378 CHEMBL500136 CHEMBL413822 CHEMBL407705 CHEMBL386208 CHEMBL406224 CHEMBL406174 CHEMBL411198
385 . 1 5 4 0.09 c(-C)(:c):c:c
#   query=CHEMBL1328212 num hits=100 minimum score=0.92 
#  Using CHEMBL1328212 CHEMBL1547357 CHEMBL1709458 CHEMBL1888996 CHEMBL1314313 CHEMBL1355072 CHEMBL1317157 CHEMBL1322378 CHEMBL1903638 CHEMBL1710081 CHEMBL1899060 CHEMBL1435144 CHEMBL1554662 CHEMBL1707773 CHEMBL1893587 CHEMBL1722915 CHEMBL1715895 CHEMBL1515653 CHEMBL1901209 CHEMBL1715423 CHEMBL1879904 CHEMBL1702523 CHEMBL1701245 CHEMBL1475486 CHEMBL1888304 CHEMBL1698842 CHEMBL1490990 CHEMBL1404275 CHEMBL1367849 CHEMBL1864556 CHEMBL1394555 CHEMBL1723734 CHEMBL1487241 CHEMBL1704780 CHEMBL1713402 CHEMBL1716865 CHEMBL1404836 CHEMBL1593052 CHEMBL1794142 CHEMBL1594031 CHEMBL1887126 CHEMBL1358269 CHEMBL1478940 CHEMBL1553156 CHEMBL1383412 CHEMBL1523931 CHEMBL1335749 CHEMBL1517025 CHEMBL1553309 CHEMBL1354407 CHEMBL1528429 CHEMBL1892682 CHEMBL1437331 CHEMBL1711570 CHEMBL1327963 CHEMBL1512779 CHEMBL1888898 CHEMBL1516197 CHEMBL1868386 CHEMBL1474762 CHEMBL1886216 CHEMBL1723654 CHEMBL1383670 CHEMBL1436373 CHEMBL1515604 CHEMBL1707328 CHEMBL1465464 CHEMBL1877594 CHEMBL1434592 CHEMBL1895763 CHEMBL1521651 CHEMBL1400930 CHEMBL1611953 CHEMBL1364502 CHEMBL1734620 CHEMBL1360070 CHEMBL1733696 CHEMBL1320444 CHEMBL1729788 CHEMBL1436545 CHEMBL1396174 CHEMBL1864856 CHEMBL1887145 CHEMBL1398300 CHEMBL1876997 CHEMBL1568324 CHEMBL1377178 CHEMBL1864043 CHEMBL1552843 CHEMBL1482754 CHEMBL1514602 CHEMBL1561079 CHEMBL1706794 CHEMBL1396433 CHEMBL1356644 CHEMBL1356632 CHEMBL1398230 CHEMBL1713024 CHEMBL1879515 CHEMBL1705099
386 . 1 25 26 0.71 N(-C)(-c1:c(:n:c(:n(-C-c2:c:c:c:c:c:2):c:1-N)=O)=O)-C(-C-O-C(-C)=O)=O
#   query=CHEMBL165799 num hits=3 minimum score=0.80 
#  Using CHEMBL165799 CHEMBL165548 CHEMBL164638
387 . 1 15 15 0.02 Br-C(-Br)-c1:n:c(-O-C):n:c(-N):c:1-N(-O)=O
#   query=CHEMBL415027 num hits=100 minimum score=0.95 
#  Using CHEMBL415027 CHEMBL1615568 CHEMBL293210 CHEMBL1206663 CHEMBL1207807 CHEMBL441046 CHEMBL59788 CHEMBL1205156 CHEMBL417391 CHEMBL1207582 CHEMBL294080 CHEMBL1206670 CHEMBL59803 CHEMBL1205158 CHEMBL303782 CHEMBL1206753 CHEMBL435583 CHEMBL1207744 CHEMBL291373 CHEMBL1206650 CHEMBL59025 CHEMBL1205148 CHEMBL441614 CHEMBL1207814 CHEMBL61219 CHEMBL1205173 CHEMBL305553 CHEMBL1206770 CHEMBL75125 CHEMBL299289 CHEMBL1206712 CHEMBL59839 CHEMBL1205160 CHEMBL73195 CHEMBL431518 CHEMBL1207706 CHEMBL59815 CHEMBL1205159 CHEMBL58799 CHEMBL1205146 CHEMBL305561 CHEMBL1206772 CHEMBL60147 CHEMBL1205164 CHEMBL430749 CHEMBL1207694 CHEMBL304035 CHEMBL1206755 CHEMBL59126 CHEMBL1205151 CHEMBL307737 CHEMBL61285 CHEMBL1205175 CHEMBL60345 CHEMBL1205169 CHEMBL302688 CHEMBL1206738 CHEMBL74711 CHEMBL1205153 CHEMBL59330 CHEMBL74588 CHEMBL418504 CHEMBL1207594 CHEMBL61586 CHEMBL1205181 CHEMBL62167 CHEMBL1205190 CHEMBL304687 CHEMBL1206759 CHEMBL60075 CHEMBL1205163 CHEMBL291457 CHEMBL1206651 CHEMBL58838 CHEMBL1205147 CHEMBL454044 CHEMBL1697757 CHEMBL499593 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004
388 . 1 5 4 0.10 N-C-C-C-C
#   query=CHEMBL340548 num hits=38 minimum score=0.80 
#  Using CHEMBL340548 CHEMBL341008 CHEMBL24522 CHEMBL124208 CHEMBL340405 CHEMBL122169 CHEMBL126050 CHEMBL281949 CHEMBL27728 CHEMBL286987 CHEMBL338030 CHEMBL340747 CHEMBL330826 CHEMBL126158 CHEMBL125696 CHEMBL339311 CHEMBL278863 CHEMBL124013 CHEMBL125001 CHEMBL25591 CHEMBL431883 CHEMBL28146 CHEMBL122019 CHEMBL415518 CHEMBL283477 CHEMBL124648 CHEMBL331011 CHEMBL123731 CHEMBL124624 CHEMBL283224 CHEMBL24469 CHEMBL27212 CHEMBL27929 CHEMBL125310 CHEMBL281460 CHEMBL435619 CHEMBL556600 CHEMBL172507
389 . 1 21 23 0.56 O-C1(-C-C-N(-C-C-c2:c3:c:c:c:c:c:3:n:c:2)-C-C-1)-C-N-C
#   query=CHEMBL1410918 num hits=3 minimum score=0.80 
#  Using CHEMBL1410918 CHEMBL1598421 CHEMBL1339736
390 . 1 18 19 0.07 N(-c1:c:c:c:c:c:1)-C(-C-c1:c:c:c:c(-O-C):c:1)=O
#   query=CHEMBL281826 num hits=15 minimum score=0.80 
#  Using CHEMBL281826 CHEMBL20460 CHEMBL22616 CHEMBL422217 CHEMBL1524929 CHEMBL238876 CHEMBL1430094 CHEMBL1568968 CHEMBL277688 CHEMBL212913 CHEMBL212791 CHEMBL296350 CHEMBL1529450 CHEMBL213387 CHEMBL1515976
391 . 1 18 20 0.21 s1:c2:c:c:c:c:c:2:n:c:1-N-C(-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1492152 num hits=30 minimum score=0.80 
#  Using CHEMBL1492152 CHEMBL1598117 CHEMBL1301419 CHEMBL1539077 CHEMBL1548693 CHEMBL1568554 CHEMBL1556421 CHEMBL1559838 CHEMBL1367180 CHEMBL1405352 CHEMBL1442585 CHEMBL528726 CHEMBL16280 CHEMBL1453994 CHEMBL1445982 CHEMBL16230 CHEMBL1178219 CHEMBL16260 CHEMBL1464359 CHEMBL422749 CHEMBL428697 CHEMBL1185703 CHEMBL16757 CHEMBL1178235 CHEMBL1350995 CHEMBL16552 CHEMBL1484374 CHEMBL1381918 CHEMBL1501255 CHEMBL1560258
392 . 1 15 16 0.09 s1:c:c(-c2:c:c:c:c:c:2):n:c:1-N-C(-C)=O
#   query=CHEMBL1411084 num hits=2 minimum score=0.96 
#  Using CHEMBL1411084 CHEMBL1487551
393 . 1 18 19 0.04 S(-c1:c:c:c:c:c:1-C(-N-c1:n:o:c(-C):c:1)=O)-C-C
#   query=CHEMBL1554124 num hits=40 minimum score=0.80 
#  Using CHEMBL1554124 CHEMBL1727186 CHEMBL1396104 CHEMBL1545172 CHEMBL1317422 CHEMBL1515404 CHEMBL1525446 CHEMBL1594621 CHEMBL1472878 CHEMBL1612648 CHEMBL1865105 CHEMBL1489015 CHEMBL1416249 CHEMBL1500295 CHEMBL1886613 CHEMBL1302123 CHEMBL1334192 CHEMBL1563502 CHEMBL1700234 CHEMBL1736890 CHEMBL1723418 CHEMBL1580151 CHEMBL1701584 CHEMBL1381723 CHEMBL1554327 CHEMBL1726935 CHEMBL1485916 CHEMBL1512764 CHEMBL1719241 CHEMBL1733045 CHEMBL1378496 CHEMBL1725231 CHEMBL1724286 CHEMBL1721946 CHEMBL1316445 CHEMBL1553908 CHEMBL1721817 CHEMBL1717882 CHEMBL1866229 CHEMBL1515199
394 . 1 16 17 0.23 N1(-c2:c:c:c:c:c:2-N-C(-C-1)=O)-C(-C-O-C)=O
#   query=CHEMBL11350 num hits=100 minimum score=0.84 
#  Using CHEMBL11350 CHEMBL510429 CHEMBL1187863 CHEMBL1187512 CHEMBL394317 CHEMBL394318 CHEMBL498890 CHEMBL499474 CHEMBL1187552 CHEMBL1187355 CHEMBL240194 CHEMBL1360944 CHEMBL1610129 CHEMBL1709839 CHEMBL439257 CHEMBL1397503 CHEMBL1709135 CHEMBL1734480 CHEMBL328901 CHEMBL454044 CHEMBL524689 CHEMBL525264 CHEMBL508136 CHEMBL268154 CHEMBL500136 CHEMBL1288711 CHEMBL1868687 CHEMBL502056 CHEMBL1185421 CHEMBL265312 CHEMBL302129 CHEMBL347064 CHEMBL384108 CHEMBL449226 CHEMBL508944 CHEMBL510609 CHEMBL510266 CHEMBL525573 CHEMBL538943 CHEMBL538135 CHEMBL553869 CHEMBL1187864 CHEMBL1187447 CHEMBL449190 CHEMBL454043 CHEMBL413675 CHEMBL1185881 CHEMBL502900 CHEMBL299922 CHEMBL455251 CHEMBL505964 CHEMBL502757 CHEMBL1437761 CHEMBL1356152 CHEMBL1269232 CHEMBL1269237 CHEMBL1590414 CHEMBL1715009 CHEMBL294691 CHEMBL452214 CHEMBL499912 CHEMBL500780 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL292396
395 . 1 5 4 0.10 C(-C-C)-C-C
#   query=CHEMBL1323743 num hits=4 minimum score=0.81 
#  Using CHEMBL1323743 CHEMBL1607197 CHEMBL1568341 CHEMBL1611490
396 . 1 22 24 0.22 N(-c1:c:c:c:c:c:1-O-C)-C(-C-C1-O-c2:c:c:c:c:c:2-O-C-1)=O
#   query=CHEMBL1080315 num hits=12 minimum score=0.80 
#  Using CHEMBL1080315 CHEMBL1080885 CHEMBL1079975 CHEMBL1082196 CHEMBL1080886 CHEMBL1082197 CHEMBL1080158 CHEMBL1080887 CHEMBL575621 CHEMBL1091465 CHEMBL1080888 CHEMBL1081078
397 . 1 17 18 0.17 S(-N1-C(-C)-C-C-C-C-1-C)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL1335935 num hits=11 minimum score=0.80 
#  Using CHEMBL1335935 CHEMBL1511708 CHEMBL1539970 CHEMBL1496327 CHEMBL1629970 CHEMBL402820 CHEMBL257355 CHEMBL402189 CHEMBL429677 CHEMBL254754 CHEMBL437784
398 . 1 27 28 0.34 S(-N-C-C)(-c1:c:c(-O-C):c(-O-C):c:c:1-C-C-N(-C)-C-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL1712307 num hits=4 minimum score=0.81 
#  Using CHEMBL1712307 CHEMBL1552700 CHEMBL1512667 CHEMBL1374694
399 . 1 24 25 0.22 N(-O-C(-c1:c:c:c:c:c:1)(-C-C)-C(-N)=O)-c1:c:c:c:c:c:1-C(-F)(-F)-F
#   query=CHEMBL1865161 num hits=40 minimum score=0.80 
#  Using CHEMBL1865161 CHEMBL1406902 CHEMBL1349361 CHEMBL1322552 CHEMBL1707342 CHEMBL1441308 CHEMBL235484 CHEMBL1491176 CHEMBL1589822 CHEMBL1371328 CHEMBL1563238 CHEMBL1871238 CHEMBL62193 CHEMBL1388624 CHEMBL606180 CHEMBL1362932 CHEMBL1485844 CHEMBL1309651 CHEMBL1353598 CHEMBL1531657 CHEMBL1322338 CHEMBL1507583 CHEMBL1600039 CHEMBL1708137 CHEMBL1585581 CHEMBL220869 CHEMBL1486469 CHEMBL1869768 CHEMBL1881571 CHEMBL1332114 CHEMBL1525743 CHEMBL1504291 CHEMBL1726126 CHEMBL1720504 CHEMBL1357671 CHEMBL1390258 CHEMBL1529477 CHEMBL1533790 CHEMBL1601013 CHEMBL1428610
400 . 1 21 22 0.19 S(-N-c1:n:c(-O-C):n:c(-O-C):c:1)(-c1:c:c:c(-N):c:c:1)(=O)=O
## Total: 400/309.0s (1.3/s) Complete: 397/219.0s (1.8/s) Incomplete: 0/0.0s Fail: 3 Kill: 0
#   query=CHEMBL185430 num hits=100 minimum score=0.88 
#  Using CHEMBL185430 CHEMBL187539 CHEMBL187803 CHEMBL182017 CHEMBL364353 CHEMBL361474 CHEMBL185253 CHEMBL364993 CHEMBL228321 CHEMBL390723 CHEMBL186920 CHEMBL187240 CHEMBL360432 CHEMBL228487 CHEMBL360431 CHEMBL228304 CHEMBL390722 CHEMBL184729 CHEMBL187027 CHEMBL415205 CHEMBL183978 CHEMBL183990 CHEMBL362166 CHEMBL229744 CHEMBL388514 CHEMBL439194 CHEMBL185443 CHEMBL390281 CHEMBL389025 CHEMBL360395 CHEMBL183989 CHEMBL369769 CHEMBL184426 CHEMBL184184 CHEMBL414110 CHEMBL360430 CHEMBL415206 CHEMBL228488 CHEMBL267362 CHEMBL362145 CHEMBL388571 CHEMBL228322 CHEMBL228323 CHEMBL185089 CHEMBL231488 CHEMBL388512 CHEMBL388513 CHEMBL388554 CHEMBL360622 CHEMBL415419 CHEMBL414109 CHEMBL388736 CHEMBL388737 CHEMBL366291 CHEMBL364538 CHEMBL359968 CHEMBL363970 CHEMBL184814 CHEMBL365646 CHEMBL186605 CHEMBL362555 CHEMBL183583 CHEMBL185042 CHEMBL187908 CHEMBL364766 CHEMBL361279 CHEMBL362167 CHEMBL366296 CHEMBL183963 CHEMBL186824 CHEMBL364791 CHEMBL183633 CHEMBL468267 CHEMBL459745 CHEMBL466384 CHEMBL461868 CHEMBL517198 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444
401 . 1 4 3 0.12 c(:c):c:c
#   query=CHEMBL1609828 num hits=67 minimum score=0.80 
#  Using CHEMBL1609828 CHEMBL1720307 CHEMBL1700724 CHEMBL1557952 CHEMBL1322398 CHEMBL1412902 CHEMBL1306476 CHEMBL1436608 CHEMBL1421484 CHEMBL1302087 CHEMBL1598469 CHEMBL1553437 CHEMBL1315224 CHEMBL1507443 CHEMBL1433584 CHEMBL1533931 CHEMBL1897928 CHEMBL605969 CHEMBL1554885 CHEMBL1560301 CHEMBL1499370 CHEMBL1333593 CHEMBL603471 CHEMBL1324618 CHEMBL1337794 CHEMBL1409936 CHEMBL598635 CHEMBL599646 CHEMBL1420606 CHEMBL597408 CHEMBL1430634 CHEMBL1542487 CHEMBL1314238 CHEMBL599642 CHEMBL592693 CHEMBL599029 CHEMBL1728317 CHEMBL1507052 CHEMBL601281 CHEMBL1601101 CHEMBL603684 CHEMBL589083 CHEMBL1497732 CHEMBL599257 CHEMBL1590208 CHEMBL599256 CHEMBL1353934 CHEMBL602231 CHEMBL1571731 CHEMBL1518637 CHEMBL606701 CHEMBL1573310 CHEMBL1302889 CHEMBL1371959 CHEMBL1388088 CHEMBL1417683 CHEMBL1456050 CHEMBL1559853 CHEMBL1390696 CHEMBL1873177 CHEMBL1433969 CHEMBL1341082 CHEMBL1590665 CHEMBL1571414 CHEMBL1318424 CHEMBL1510577 CHEMBL1529749
402 . 1 15 15 0.13 s1:c:c(-c:c:c):c(-C(-O)=O):c:1-N-C(-C)=O
#   query=CHEMBL552660 num hits=2 minimum score=0.89 
#  Using CHEMBL552660 CHEMBL539775
403 . 1 17 18 0.06 O(-C=C(-c1:c:c:c:c:c:1)-c1:c:c:c:c:c:1)-C-C
#   query=CHEMBL1601598 num hits=11 minimum score=0.80 
#  Using CHEMBL1601598 CHEMBL1608875 CHEMBL1562027 CHEMBL1422751 CHEMBL1360581 CHEMBL1343010 CHEMBL1373785 CHEMBL1507389 CHEMBL1699616 CHEMBL1594521 CHEMBL1366578
404 . 1 16 17 0.08 N(-c1:c:c:c:c:c:1)-C(-c1:n:o:c(-C-C):c:1)=O
#   query=CHEMBL1426972 num hits=38 minimum score=0.80 
#  Using CHEMBL1426972 CHEMBL1365834 CHEMBL1336627 CHEMBL1311461 CHEMBL1730652 CHEMBL1884446 CHEMBL1445279 CHEMBL1725697 CHEMBL1567395 CHEMBL1351307 CHEMBL1462664 CHEMBL1605160 CHEMBL1717406 CHEMBL1714126 CHEMBL376957 CHEMBL1556699 CHEMBL1513181 CHEMBL1871034 CHEMBL589018 CHEMBL1405169 CHEMBL533017 CHEMBL1435528 CHEMBL1426311 CHEMBL1453574 CHEMBL1434011 CHEMBL1397328 CHEMBL1899086 CHEMBL1579185 CHEMBL1593927 CHEMBL1506960 CHEMBL1882081 CHEMBL1520125 CHEMBL1398163 CHEMBL1459903 CHEMBL582023 CHEMBL1354902 CHEMBL1444772 CHEMBL1704544
405 . 1 15 16 0.16 s1:c2:c:c:c:c:c:2:c(-Cl):c:1-C(-N-C-C)=O
#   query=CHEMBL402652 num hits=100 minimum score=0.87 
#  Using CHEMBL402652 CHEMBL406047 CHEMBL404146 CHEMBL403422 CHEMBL403558 CHEMBL404441 CHEMBL405976 CHEMBL405351 CHEMBL260717 CHEMBL437590 CHEMBL254358 CHEMBL404721 CHEMBL259351 CHEMBL265189 CHEMBL408327 CHEMBL406241 CHEMBL401831 CHEMBL258708 CHEMBL402403 CHEMBL402440 CHEMBL404324 CHEMBL257380 CHEMBL402336 CHEMBL405077 CHEMBL525033 CHEMBL506954 CHEMBL504061 CHEMBL503166 CHEMBL503099 CHEMBL526734 CHEMBL506183 CHEMBL525041 CHEMBL525821 CHEMBL510358 CHEMBL454875 CHEMBL503298 CHEMBL454359 CHEMBL514758 CHEMBL519254 CHEMBL521395 CHEMBL507712 CHEMBL454044 CHEMBL487840 CHEMBL461947 CHEMBL476540 CHEMBL487647 CHEMBL519416 CHEMBL520872 CHEMBL1808815 CHEMBL1808825 CHEMBL520557 CHEMBL1808824 CHEMBL610800 CHEMBL1187494 CHEMBL390173 CHEMBL453076 CHEMBL1808814 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL139453 CHEMBL407914 CHEMBL449636 CHEMBL452819 CHEMBL459041 CHEMBL459042
406 . 1 4 3 0.10 C(-C)-C-C
#   query=CHEMBL1370620 num hits=14 minimum score=0.81 
#  Using CHEMBL1370620 CHEMBL1300124 CHEMBL1868575 CHEMBL1904330 CHEMBL1709573 CHEMBL1342413 CHEMBL1346612 CHEMBL1299501 CHEMBL1604786 CHEMBL1306541 CHEMBL1525687 CHEMBL1609365 CHEMBL1343949 CHEMBL1506263
407 . 1 18 19 0.26 N(-C=O)(-c1:c:c:c:c:c:1)-C(-C)(-C)-c1:c:c:c:c:c:1
#   query=CHEMBL30688 num hits=10 minimum score=0.81 
#  Using CHEMBL30688 CHEMBL281208 CHEMBL30689 CHEMBL33035 CHEMBL30325 CHEMBL268485 CHEMBL280537 CHEMBL283191 CHEMBL448149 CHEMBL448151
408 . 1 16 17 0.14 N1-C(-C(-S(-c2:c:c:c:c:c:2)(=O)=O)-S-C-1=O)=O
#   query=CHEMBL496586 num hits=21 minimum score=0.80 
#  Using CHEMBL496586 CHEMBL496385 CHEMBL496384 CHEMBL498004 CHEMBL448575 CHEMBL479894 CHEMBL519931 CHEMBL71358 CHEMBL479289 CHEMBL256113 CHEMBL258230 CHEMBL481240 CHEMBL467409 CHEMBL529210 CHEMBL1550630 CHEMBL469411 CHEMBL591772 CHEMBL1399417 CHEMBL1224762 CHEMBL1254200 CHEMBL134252
409 . 1 16 16 0.33 O1-c(:c:c:c:c:o:c:c:c):c-C=C-C-1(-C)-C
#   query=CHEMBL586280 num hits=67 minimum score=0.80 
#  Using CHEMBL586280 CHEMBL532884 CHEMBL529302 CHEMBL588019 CHEMBL533901 CHEMBL526043 CHEMBL537575 CHEMBL588839 CHEMBL529694 CHEMBL579807 CHEMBL532923 CHEMBL580085 CHEMBL587401 CHEMBL529181 CHEMBL549064 CHEMBL173841 CHEMBL169651 CHEMBL443237 CHEMBL171541 CHEMBL369357 CHEMBL548244 CHEMBL173203 CHEMBL581704 CHEMBL354107 CHEMBL46795 CHEMBL586282 CHEMBL171414 CHEMBL171732 CHEMBL579582 CHEMBL366673 CHEMBL354647 CHEMBL172677 CHEMBL354170 CHEMBL536692 CHEMBL366972 CHEMBL533143 CHEMBL526223 CHEMBL367507 CHEMBL355310 CHEMBL352661 CHEMBL354422 CHEMBL532512 CHEMBL587474 CHEMBL354183 CHEMBL352601 CHEMBL433909 CHEMBL171173 CHEMBL172572 CHEMBL355507 CHEMBL171725 CHEMBL170948 CHEMBL367509 CHEMBL169181 CHEMBL367564 CHEMBL39049 CHEMBL524965 CHEMBL169318 CHEMBL424578 CHEMBL43939 CHEMBL169317 CHEMBL170936 CHEMBL587565 CHEMBL353168 CHEMBL368754 CHEMBL353394 CHEMBL352978 CHEMBL352734
410 . 1 19 19 0.34 N(-C-C)(-C-C)-C-C-C(-c1:c:c:c:c:c:1)-C-N(-C)-C-C
#   query=CHEMBL1356407 num hits=17 minimum score=0.82 
#  Using CHEMBL1356407 CHEMBL1469748 CHEMBL1442632 CHEMBL1418216 CHEMBL1376258 CHEMBL1394916 CHEMBL1312300 CHEMBL1606956 CHEMBL1384004 CHEMBL1601128 CHEMBL1557520 CHEMBL1524454 CHEMBL1405373 CHEMBL1331895 CHEMBL1574120 CHEMBL1501265 CHEMBL1428082
411 . 1 16 17 0.17 n1(-C-C):c2:c:c:c:c:c:2:n:c:1-C=C-c:c:c
#   query=CHEMBL1432328 num hits=3 minimum score=0.86 
#  Using CHEMBL1432328 CHEMBL1402114 CHEMBL139593
412 . 1 13 13 0.01 S(-N(-C)-C)(-c1:c:c:c(-N):c:c:1)(=O)=O
#   query=CHEMBL1444766 num hits=19 minimum score=0.82 
#  Using CHEMBL1444766 CHEMBL1490686 CHEMBL1476161 CHEMBL1698456 CHEMBL1323169 CHEMBL1434567 CHEMBL1318510 CHEMBL1321424 CHEMBL1731057 CHEMBL1355521 CHEMBL1555207 CHEMBL1598606 CHEMBL1398127 CHEMBL1716933 CHEMBL1865616 CHEMBL1357062 CHEMBL1555867 CHEMBL1434314 CHEMBL1314314
413 . 1 17 18 0.20 N1(-C-C-N-C-C-C-1=O)-C(-c1:c:c:c:c:c:1)-C-O
#   query=CHEMBL1651944 num hits=100 minimum score=0.95 
#  Using CHEMBL1651944 CHEMBL1652007 CHEMBL1652006 CHEMBL1652010 CHEMBL1598093 CHEMBL1421337 CHEMBL1499660 CHEMBL575293 CHEMBL1539310 CHEMBL1351529 CHEMBL584971 CHEMBL1486174 CHEMBL1509412 CHEMBL584970 CHEMBL572992 CHEMBL577809 CHEMBL1498430 CHEMBL574400 CHEMBL1243113 CHEMBL1346938 CHEMBL584344 CHEMBL572993 CHEMBL574854 CHEMBL1651929 CHEMBL1651930 CHEMBL573977 CHEMBL1651935 CHEMBL1651931 CHEMBL1651933 CHEMBL1652008 CHEMBL1651932 CHEMBL575511 CHEMBL1651934 CHEMBL572288 CHEMBL1243204 CHEMBL1376929 CHEMBL1557054 CHEMBL1243235 CHEMBL1095795 CHEMBL1442300 CHEMBL1243013 CHEMBL1243271 CHEMBL268814 CHEMBL409046 CHEMBL413230 CHEMBL385985 CHEMBL411973 CHEMBL1086824 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL292396 CHEMBL452819 CHEMBL459041 CHEMBL1195243 CHEMBL409210 CHEMBL406900 CHEMBL608550 CHEMBL570322 CHEMBL1243077 CHEMBL1651942 CHEMBL1243046 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880
414 . 1 6 5 0.13 C(-C)(-C)-C-C-C
#   query=CHEMBL323381 num hits=2 minimum score=0.99 
#  Using CHEMBL323381 CHEMBL325101
415 . 1 36 38 0.33 S(-N(-c1:c:c:c:c(-C(-N)=N):c:1)-C-C(-O-C)=O)(-C-C-c1:c:c:c(-c2:c:c:c:c:c:2-S(-N)(=O)=O):c:c:1)(=O)=O
#   query=CHEMBL50772 num hits=100 minimum score=0.89 
#  Using CHEMBL50772 CHEMBL431355 CHEMBL50432 CHEMBL298735 CHEMBL296371 CHEMBL296360 CHEMBL295909 CHEMBL47987 CHEMBL295865 CHEMBL47934 CHEMBL300855 CHEMBL49081 CHEMBL296139 CHEMBL50330 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL1221933 CHEMBL1709839 CHEMBL1711419 CHEMBL195703 CHEMBL258218 CHEMBL505068 CHEMBL1358491 CHEMBL1397503 CHEMBL1436766 CHEMBL1552257 CHEMBL1592543 CHEMBL1688834 CHEMBL1722017 CHEMBL1709135 CHEMBL1731136 CHEMBL1733813 CHEMBL1734480 CHEMBL1395811 CHEMBL1399936 CHEMBL1702938 CHEMBL1698586 CHEMBL1723021 CHEMBL1705182 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL268814 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL409046 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL413230 CHEMBL436898 CHEMBL437607 CHEMBL454044 CHEMBL468719 CHEMBL467872 CHEMBL1207498 CHEMBL524689 CHEMBL525264 CHEMBL1165669 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374
416 . 1 5 4 0.10 N-C-C-C-C
#   query=CHEMBL1489656 num hits=48 minimum score=0.80 
#  Using CHEMBL1489656 CHEMBL1452276 CHEMBL1416284 CHEMBL1544018 CHEMBL1630965 CHEMBL1387971 CHEMBL1351129 CHEMBL1556269 CHEMBL1484228 CHEMBL1602425 CHEMBL1396635 CHEMBL1495125 CHEMBL1500365 CHEMBL1470084 CHEMBL1724596 CHEMBL1594762 CHEMBL1865081 CHEMBL1333267 CHEMBL1504642 CHEMBL1483802 CHEMBL1317346 CHEMBL1606341 CHEMBL1554707 CHEMBL1323339 CHEMBL1577046 CHEMBL1401994 CHEMBL1367199 CHEMBL1905710 CHEMBL1373651 CHEMBL1532483 CHEMBL1376608 CHEMBL1630957 CHEMBL1516737 CHEMBL1575242 CHEMBL1526359 CHEMBL1894650 CHEMBL1868943 CHEMBL1508686 CHEMBL1476772 CHEMBL1487844 CHEMBL1308015 CHEMBL1415418 CHEMBL1549057 CHEMBL1456769 CHEMBL1484965 CHEMBL1494537 CHEMBL1612503 CHEMBL1371728
417 . 1 15 16 0.17 S(-N-C-C)(-c1:c:c:c:c2:n:s:n:c:2:1)(=O)=O
#   query=CHEMBL1382340 num hits=51 minimum score=0.80 
#  Using CHEMBL1382340 CHEMBL1454494 CHEMBL1459853 CHEMBL1459346 CHEMBL1538203 CHEMBL1600522 CHEMBL1572858 CHEMBL1887287 CHEMBL1409387 CHEMBL1872029 CHEMBL1471359 CHEMBL1581148 CHEMBL1327606 CHEMBL1425013 CHEMBL1447900 CHEMBL1704260 CHEMBL1596597 CHEMBL1900808 CHEMBL1476006 CHEMBL1439464 CHEMBL1328745 CHEMBL1566375 CHEMBL1722729 CHEMBL1376935 CHEMBL1605641 CHEMBL1430734 CHEMBL1533656 CHEMBL1386601 CHEMBL1505564 CHEMBL1715695 CHEMBL1569021 CHEMBL1327039 CHEMBL1871854 CHEMBL1412487 CHEMBL1603107 CHEMBL1306088 CHEMBL1301956 CHEMBL1703639 CHEMBL1300325 CHEMBL1517457 CHEMBL1410212 CHEMBL1538713 CHEMBL1540798 CHEMBL1529229 CHEMBL1429898 CHEMBL1345814 CHEMBL1730203 CHEMBL1598508 CHEMBL1325280 CHEMBL1382974 CHEMBL1352872
418 . 1 19 19 0.19 N(-c1:c:c:c:c:c:1)(-C-c(:c):c:c:c:c:c:c)-C(-C)=O
#   query=CHEMBL1410714 num hits=16 minimum score=0.82 
#  Using CHEMBL1410714 CHEMBL1702168 CHEMBL1317857 CHEMBL1436067 CHEMBL1454347 CHEMBL1591717 CHEMBL1404678 CHEMBL1396774 CHEMBL1891847 CHEMBL1370617 CHEMBL1414663 CHEMBL1473977 CHEMBL1729037 CHEMBL1491360 CHEMBL1881350 CHEMBL1402000
419 . 1 22 23 0.25 N(-c1:n:c:c:c:c:1)(-C-c:c:c:c)-C(-C-O-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1458890 num hits=100 minimum score=0.89 
#  Using CHEMBL1458890 CHEMBL1401466 CHEMBL1573854 CHEMBL1485925 CHEMBL1391890 CHEMBL1535478 CHEMBL1559733 CHEMBL1524632 CHEMBL1369981 CHEMBL1576491 CHEMBL1364408 CHEMBL1465200 CHEMBL1467670 CHEMBL1347044 CHEMBL1613658 CHEMBL1463364 CHEMBL1544006 CHEMBL1865904 CHEMBL1339413 CHEMBL1529572 CHEMBL1348517 CHEMBL1430470 CHEMBL1507825 CHEMBL1447568 CHEMBL1421227 CHEMBL1338325 CHEMBL1725786 CHEMBL1546902 CHEMBL1480936 CHEMBL1566437 CHEMBL1415422 CHEMBL1366928 CHEMBL1402874 CHEMBL1702929 CHEMBL1562262 CHEMBL1528253 CHEMBL1463087 CHEMBL1456059 CHEMBL1368460 CHEMBL1365471 CHEMBL1489225 CHEMBL1407014 CHEMBL1445930 CHEMBL1902829 CHEMBL1327274 CHEMBL1601486 CHEMBL1360299 CHEMBL1307444 CHEMBL1492390 CHEMBL1349404 CHEMBL1442013 CHEMBL1548636 CHEMBL1417675 CHEMBL1311567 CHEMBL1482170 CHEMBL1445934 CHEMBL1594882 CHEMBL1572317 CHEMBL1492815 CHEMBL1466919 CHEMBL1505481 CHEMBL1417494 CHEMBL1597564 CHEMBL1223832 CHEMBL1223831 CHEMBL1223774 CHEMBL1195243 CHEMBL504478 CHEMBL507246 CHEMBL608550 CHEMBL508498 CHEMBL115913 CHEMBL346879 CHEMBL356473 CHEMBL373910 CHEMBL221419 CHEMBL263314 CHEMBL263589 CHEMBL268814 CHEMBL374959 CHEMBL405058 CHEMBL409046 CHEMBL414466 CHEMBL413230 CHEMBL524689 CHEMBL413404 CHEMBL508136 CHEMBL384588 CHEMBL385985 CHEMBL407604 CHEMBL500136 CHEMBL415829 CHEMBL411973 CHEMBL1207517 CHEMBL1288711 CHEMBL1681929 CHEMBL1185421 CHEMBL153664 CHEMBL265312 CHEMBL384108
420 . 1 6 5 0.11 c(-C):c:c:c:c
#   query=CHEMBL1719655 num hits=9 minimum score=0.81 
#  Using CHEMBL1719655 CHEMBL1713954 CHEMBL1725460 CHEMBL1514369 CHEMBL1442676 CHEMBL1596489 CHEMBL1864653 CHEMBL1883382 CHEMBL1344897
421 . 1 19 20 0.09 N(-c1:c:c:c:c:c:1)-C(-C-O-C(-C1-C-C-C-C-C-1)=O)=O
#   query=CHEMBL441421 num hits=6 minimum score=0.83 
#  Using CHEMBL441421 CHEMBL284114 CHEMBL34403 CHEMBL33299 CHEMBL286357 CHEMBL246384
422 . 1 20 20 0.12 S(-N(-C-C)-C(-C)-C(-N-C-C)=O)(-C-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL1434829 num hits=32 minimum score=0.80 
#  Using CHEMBL1434829 CHEMBL1397901 CHEMBL1437328 CHEMBL1484093 CHEMBL1355558 CHEMBL1394414 CHEMBL1590573 CHEMBL1534680 CHEMBL1532577 CHEMBL1513239 CHEMBL1554212 CHEMBL1476486 CHEMBL1558821 CHEMBL1494257 CHEMBL1329316 CHEMBL1570772 CHEMBL1320679 CHEMBL1496200 CHEMBL1591617 CHEMBL1337883 CHEMBL1475364 CHEMBL1551130 CHEMBL1368037 CHEMBL1360721 CHEMBL1332771 CHEMBL1474494 CHEMBL1440267 CHEMBL1590973 CHEMBL1318525 CHEMBL1512984 CHEMBL1476010 CHEMBL1367205
423 . 1 19 21 0.57 s1:c(-C):c(-C-C):c2-C-C-N(-C)-C(-c3:c:c:c:c:c:3)-c:1:2
#   query=CHEMBL218342 num hits=12 minimum score=0.81 
#  Using CHEMBL217714 CHEMBL218342 CHEMBL218916 CHEMBL218917 CHEMBL218918 CHEMBL324820 CHEMBL1620472 CHEMBL1582781 CHEMBL118508 CHEMBL218904 CHEMBL376220 CHEMBL1336066
424 . 1 13 13 0.05 O(-c1:c:c:c(-C):c:c:1-O-C)-C-C-C
#   query=CHEMBL469405 num hits=7 minimum score=0.85 
#  Using CHEMBL469405 CHEMBL511779 CHEMBL517635 CHEMBL464148 CHEMBL457368 CHEMBL457367 CHEMBL518698
425 . 1 18 17 0.77 O(-C(-C-C-C-C-C(-C)(-C)-C-C-C)=O)-C(-O-C-C)-C
## Total: 425/314.0s (1.4/s) Complete: 422/224.0s (1.9/s) Incomplete: 0/0.0s Fail: 3 Kill: 0
#   query=CHEMBL1271003 num hits=10 minimum score=0.82 
#  Using CHEMBL1271003 CHEMBL1270905 CHEMBL1270498 CHEMBL1270497 CHEMBL1270697 CHEMBL1270496 CHEMBL1270698 CHEMBL1270598 CHEMBL1270599 CHEMBL1270904
426 . 1 21 21 0.11 F-c1:c:c:c(-C(-O-C)-C-C(-C-C-N(-C)-C)-C(-N-O)=O):c:c:1
#   query=CHEMBL600410 num hits=100 minimum score=0.88 
#  Using CHEMBL600410 CHEMBL604751 CHEMBL611676 CHEMBL600421 CHEMBL598120 CHEMBL599347 CHEMBL575966 CHEMBL600827 CHEMBL601449 CHEMBL600629 CHEMBL590739 CHEMBL600422 CHEMBL591927 CHEMBL599126 CHEMBL605356 CHEMBL604752 CHEMBL603107 CHEMBL599127 CHEMBL604524 CHEMBL598743 CHEMBL600624 CHEMBL590982 CHEMBL604734 CHEMBL600020 CHEMBL599328 CHEMBL605986 CHEMBL1495203 CHEMBL605554 CHEMBL598118 CHEMBL576138 CHEMBL601448 CHEMBL600833 CHEMBL602273 CHEMBL604520 CHEMBL603112 CHEMBL590495 CHEMBL583110 CHEMBL600021 CHEMBL600834 CHEMBL608867 CHEMBL1701487 CHEMBL603921 CHEMBL601637 CHEMBL1371824 CHEMBL605367 CHEMBL600835 CHEMBL601670 CHEMBL1528643 CHEMBL601441 CHEMBL602690 CHEMBL1505017 CHEMBL1566651 CHEMBL601638 CHEMBL582571 CHEMBL443560 CHEMBL1384497 CHEMBL601671 CHEMBL601882 CHEMBL359530 CHEMBL600821 CHEMBL612138 CHEMBL592645 CHEMBL601928 CHEMBL1408712 CHEMBL603096 CHEMBL178494 CHEMBL605792 CHEMBL1604503 CHEMBL591455 CHEMBL1716301 CHEMBL1532056 CHEMBL1906525 CHEMBL1348312 CHEMBL601440 CHEMBL1349820 CHEMBL178668 CHEMBL359714 CHEMBL178384 CHEMBL1478414 CHEMBL182134 CHEMBL584867 CHEMBL602892 CHEMBL1477559 CHEMBL1479050 CHEMBL1549329 CHEMBL1490279 CHEMBL178128 CHEMBL178463 CHEMBL600662 CHEMBL1573728 CHEMBL600993 CHEMBL603706 CHEMBL588328 CHEMBL608566 CHEMBL603500 CHEMBL605363 CHEMBL1710460 CHEMBL529595 CHEMBL368247 CHEMBL605155
427 . 1 21 23 0.70 N(-c1:c:c:c:c:c:1)-C(-c1:c(-C):o:n:c:1-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1427771 num hits=29 minimum score=0.80 
#  Using CHEMBL1427771 CHEMBL1410180 CHEMBL1597523 CHEMBL1363105 CHEMBL1543797 CHEMBL1388583 CHEMBL1470521 CHEMBL1571289 CHEMBL1586276 CHEMBL1523270 CHEMBL1340504 CHEMBL1354104 CHEMBL1498751 CHEMBL1502764 CHEMBL1310194 CHEMBL1715910 CHEMBL1490483 CHEMBL1386584 CHEMBL1307215 CHEMBL1453491 CHEMBL1331437 CHEMBL1320675 CHEMBL1493548 CHEMBL1329923 CHEMBL1505495 CHEMBL1562557 CHEMBL1443636 CHEMBL1733482 CHEMBL1379371
428 . 1 16 17 0.15 N(-C)-C(-C-n1:c(:c2:c:c:c:c:c:2:n:c:1)=O)=O
#   query=CHEMBL102648 num hits=23 minimum score=0.80 
#  Using CHEMBL102648 CHEMBL144697 CHEMBL100450 CHEMBL105848 CHEMBL450937 CHEMBL105192 CHEMBL341865 CHEMBL103250 CHEMBL146019 CHEMBL147104 CHEMBL321064 CHEMBL320862 CHEMBL146776 CHEMBL100535 CHEMBL148101 CHEMBL103037 CHEMBL341648 CHEMBL103071 CHEMBL101374 CHEMBL147750 CHEMBL147674 CHEMBL147883 CHEMBL147103
429 . 1 19 21 0.43 O=C-N1-C-C-C(-C-n2:c3:c:c:n:c:c:3:n:c:2-C)-C-C-1
#   query=CHEMBL120995 num hits=2 minimum score=0.83 
#  Using CHEMBL120995 CHEMBL78680
430 . 1 19 20 0.43 N(-C-C)-C-C1-c:c(-C-c2:c(-O):c(-O):c:c:c-1:2):c:c:c
#   query=CHEMBL1212982 num hits=100 minimum score=0.85 
#  Using CHEMBL1212982 CHEMBL1212987 CHEMBL1212993 CHEMBL1212988 CHEMBL1212986 CHEMBL1212985 CHEMBL1404018 CHEMBL1432811 CHEMBL1336351 CHEMBL1212983 CHEMBL1212994 CHEMBL1595969 CHEMBL1212990 CHEMBL1212989 CHEMBL377085 CHEMBL1212992 CHEMBL1521652 CHEMBL1212984 CHEMBL1326997 CHEMBL1438635 CHEMBL1574376 CHEMBL207409 CHEMBL207250 CHEMBL570046 CHEMBL572002 CHEMBL1458764 CHEMBL206961 CHEMBL1527570 CHEMBL1468846 CHEMBL1569327 CHEMBL1540670 CHEMBL1303525 CHEMBL207205 CHEMBL1688537 CHEMBL1765547 CHEMBL1338720 CHEMBL1472279 CHEMBL1471069 CHEMBL1601355 CHEMBL1604446 CHEMBL1765552 CHEMBL382765 CHEMBL1320056 CHEMBL1471093 CHEMBL1545876 CHEMBL1345653 CHEMBL206896 CHEMBL1569967 CHEMBL1472957 CHEMBL1409173 CHEMBL1877536 CHEMBL1496748 CHEMBL207114 CHEMBL207113 CHEMBL1765551 CHEMBL1585477 CHEMBL1593296 CHEMBL1345161 CHEMBL1765549 CHEMBL207238 CHEMBL1312680 CHEMBL1478305 CHEMBL1898753 CHEMBL1421349 CHEMBL1307919 CHEMBL1765553 CHEMBL540202 CHEMBL1332970 CHEMBL1553105 CHEMBL1332246 CHEMBL1338549 CHEMBL1395732 CHEMBL1488301 CHEMBL1091709 CHEMBL1434710 CHEMBL1487574 CHEMBL1906180 CHEMBL1307841 CHEMBL1366307 CHEMBL1535999 CHEMBL1404713 CHEMBL1602945 CHEMBL1377754 CHEMBL1317713 CHEMBL1483523 CHEMBL1461478 CHEMBL1736987 CHEMBL1492421 CHEMBL1442001 CHEMBL1323078 CHEMBL1486667 CHEMBL1411011 CHEMBL381907 CHEMBL1557392 CHEMBL1765554 CHEMBL1554752 CHEMBL1571307 CHEMBL1512014 CHEMBL1518819 CHEMBL1535595
431 . 1 13 14 0.23 s1:c2:n:c:c:c:c:2:c(-N):c:1-C(-N)=O
#   query=CHEMBL1241710 num hits=16 minimum score=0.80 
#  Using CHEMBL1241710 CHEMBL1241616 CHEMBL1241800 CHEMBL1241701 CHEMBL1242682 CHEMBL1242144 CHEMBL1242037 CHEMBL1241700 CHEMBL1242687 CHEMBL1242883 CHEMBL1242874 CHEMBL1242305 CHEMBL1242303 CHEMBL1242500 CHEMBL1242598 CHEMBL1241520
432 . 1 18 19 0.13 S(-C)-C(-C(-c1:c:c:c:c:c:1)=O)=C-c1:c:c:c:c:c:1
#   query=CHEMBL418546 num hits=100 minimum score=0.81 
#  Using CHEMBL418546 CHEMBL16994 CHEMBL276322 CHEMBL16490 CHEMBL17262 CHEMBL17513 CHEMBL440647 CHEMBL17234 CHEMBL17502 CHEMBL17037 CHEMBL17177 CHEMBL279073 CHEMBL167709 CHEMBL278280 CHEMBL276283 CHEMBL279309 CHEMBL17590 CHEMBL16986 CHEMBL17327 CHEMBL349486 CHEMBL17676 CHEMBL16948 CHEMBL16740 CHEMBL275841 CHEMBL166606 CHEMBL17165 CHEMBL409418 CHEMBL17214 CHEMBL275642 CHEMBL255462 CHEMBL255460 CHEMBL274239 CHEMBL607342 CHEMBL407914 CHEMBL1195243 CHEMBL608550 CHEMBL373146 CHEMBL1719562 CHEMBL607341 CHEMBL1831050 CHEMBL1323984 CHEMBL1494509 CHEMBL268814 CHEMBL409046 CHEMBL413230 CHEMBL454044 CHEMBL524689 CHEMBL508136 CHEMBL385985 CHEMBL500136 CHEMBL411973 CHEMBL1288711 CHEMBL1431923 CHEMBL1185421 CHEMBL153664 CHEMBL265312 CHEMBL384108 CHEMBL436308 CHEMBL449226 CHEMBL508944 CHEMBL510266 CHEMBL525573 CHEMBL526532 CHEMBL538135 CHEMBL553869 CHEMBL1187864 CHEMBL1187447 CHEMBL1628226 CHEMBL449190 CHEMBL384837 CHEMBL454043 CHEMBL413675 CHEMBL1185881 CHEMBL505688 CHEMBL502900 CHEMBL299922 CHEMBL455251 CHEMBL505964 CHEMBL502757 CHEMBL504496 CHEMBL27024 CHEMBL282565 CHEMBL416192 CHEMBL506688 CHEMBL365393 CHEMBL1333605 CHEMBL1376757 CHEMBL451892 CHEMBL607286 CHEMBL336650 CHEMBL1310961 CHEMBL1736721 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449
433 . 1 4 3 0.10 c(:c):c:c
#   query=CHEMBL483020 num hits=2 minimum score=0.87 
#  Using CHEMBL483020 CHEMBL483021
434 . 1 23 26 1.29 O1-C-C23-C-C-C-C(-C)(-C)-C-3-C-C-C-1(-C)-C-2-C(-O)-C-c1:c:c:o:c:1
#   query=CHEMBL1823870 num hits=100 minimum score=0.90 
#  Using CHEMBL1823870 CHEMBL1823868 CHEMBL1823866 CHEMBL1823867 CHEMBL1697757 CHEMBL454875 CHEMBL487840 CHEMBL1808803 CHEMBL1808808 CHEMBL510163 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL407914 CHEMBL449636 CHEMBL459042 CHEMBL507338 CHEMBL527429 CHEMBL409210 CHEMBL406900 CHEMBL610762 CHEMBL195703 CHEMBL258218 CHEMBL454359 CHEMBL488505 CHEMBL502163 CHEMBL514758 CHEMBL519254 CHEMBL521395 CHEMBL607340 CHEMBL507712 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL268814 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL409046 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL413230 CHEMBL436898 CHEMBL437607 CHEMBL454044 CHEMBL468719 CHEMBL467872 CHEMBL1207498 CHEMBL524689 CHEMBL525264 CHEMBL1165669 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL438542 CHEMBL413404 CHEMBL414770 CHEMBL412044 CHEMBL508136 CHEMBL384588 CHEMBL386908 CHEMBL385985 CHEMBL268154
435 . 1 5 4 0.09 c(-C)(:c):c:c
#   query=CHEMBL1490456 num hits=100 minimum score=0.91 
#  Using CHEMBL1490456 CHEMBL1422448 CHEMBL1508810 CHEMBL1545024 CHEMBL1391309 CHEMBL1535656 CHEMBL1524218 CHEMBL1542004 CHEMBL1300306 CHEMBL1364387 CHEMBL1338960 CHEMBL1443898 CHEMBL1521719 CHEMBL1522183 CHEMBL1312962 CHEMBL1369376 CHEMBL1381829 CHEMBL1306460 CHEMBL259632 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL409245 CHEMBL1077165 CHEMBL1269163 CHEMBL1338179 CHEMBL1077164 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL268814 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL409046 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL413230 CHEMBL436898 CHEMBL437607 CHEMBL454044 CHEMBL468719 CHEMBL467872 CHEMBL1207498 CHEMBL524689 CHEMBL525264 CHEMBL1165669 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL438542 CHEMBL413404 CHEMBL414770 CHEMBL412044 CHEMBL508136 CHEMBL384588 CHEMBL386908 CHEMBL385985 CHEMBL268154 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL407604
436 . 1 5 4 0.09 C(-C)(-C)-C-C
#   query=CHEMBL98996 num hits=10 minimum score=0.81 
#  Using CHEMBL98996 CHEMBL98538 CHEMBL319789 CHEMBL319065 CHEMBL330621 CHEMBL98385 CHEMBL99832 CHEMBL98995 CHEMBL101464 CHEMBL329713
437 . 1 18 20 0.24 s1:c(-c2:c:c:c:c:c:2):c:n:c:1-N-c1:n:c:c:c:c:1
#   query=CHEMBL1454880 num hits=100 minimum score=0.85 
#  Using CHEMBL1454880 CHEMBL1514718 CHEMBL1533165 CHEMBL1396333 CHEMBL1314243 CHEMBL1875710 CHEMBL1396337 CHEMBL1354234 CHEMBL1336844 CHEMBL1414621 CHEMBL1529386 CHEMBL1551878 CHEMBL1569291 CHEMBL1555948 CHEMBL1900749 CHEMBL1395900 CHEMBL1513015 CHEMBL1318697 CHEMBL1552962 CHEMBL1354668 CHEMBL1357453 CHEMBL1589836 CHEMBL1317819 CHEMBL1559271 CHEMBL1551961 CHEMBL1568391 CHEMBL1474072 CHEMBL1592718 CHEMBL1366568 CHEMBL1365744 CHEMBL1317937 CHEMBL1363384 CHEMBL1358027 CHEMBL1354607 CHEMBL1551229 CHEMBL1884583 CHEMBL1516206 CHEMBL1396534 CHEMBL1596123 CHEMBL1317433 CHEMBL1439836 CHEMBL1365025 CHEMBL1892759 CHEMBL1474893 CHEMBL1397059 CHEMBL1552920 CHEMBL1355784 CHEMBL1522977 CHEMBL1397012 CHEMBL1733014 CHEMBL1889268 CHEMBL1451361 CHEMBL153664 CHEMBL436308 CHEMBL505688 CHEMBL504496 CHEMBL1195243 CHEMBL608550 CHEMBL233850 CHEMBL503541 CHEMBL504168 CHEMBL22969 CHEMBL59709 CHEMBL60543 CHEMBL142678 CHEMBL228602 CHEMBL229733 CHEMBL269152 CHEMBL304975 CHEMBL305587 CHEMBL303560 CHEMBL306466 CHEMBL376163 CHEMBL383912 CHEMBL387561 CHEMBL387562 CHEMBL387752 CHEMBL387753 CHEMBL443421 CHEMBL443249 CHEMBL449562 CHEMBL446507 CHEMBL503820 CHEMBL501105 CHEMBL501106 CHEMBL502425 CHEMBL501978 CHEMBL500698 CHEMBL500026 CHEMBL505630 CHEMBL508145 CHEMBL500314 CHEMBL499195 CHEMBL503178 CHEMBL504570 CHEMBL509111 CHEMBL507647 CHEMBL507685 CHEMBL509723 CHEMBL510329
438 . 1 7 6 0.14 N(-C-C)(-C-C)-C-C
#   query=CHEMBL365544 num hits=19 minimum score=0.81 
#  Using CHEMBL365544 CHEMBL194642 CHEMBL371990 CHEMBL196145 CHEMBL194409 CHEMBL194679 CHEMBL424831 CHEMBL199255 CHEMBL382942 CHEMBL197522 CHEMBL372612 CHEMBL370175 CHEMBL194353 CHEMBL194573 CHEMBL194733 CHEMBL196335 CHEMBL196340 CHEMBL365750 CHEMBL1366539
439 . 1 19 21 0.94 N-C(-C1(-C)-C-C-C-C2(-C)-c3:c:c:c:c:c:3-C-C-C-2-1)=O
#   query=CHEMBL119330 num hits=12 minimum score=0.81 
#  Using CHEMBL119330 CHEMBL401425 CHEMBL115955 CHEMBL118458 CHEMBL234879 CHEMBL232787 CHEMBL119115 CHEMBL428372 CHEMBL333292 CHEMBL119451 CHEMBL428727 CHEMBL220268
440 . 1 23 26 0.68 n1(-c2:c:c:c:c:c:2):c:n:c(-c2:c:c:c:c:c:2):c:1-c1:c:c:c:c:c:1
#   query=CHEMBL510128 num hits=100 minimum score=0.81 
#  Using CHEMBL510128 CHEMBL508718 CHEMBL475272 CHEMBL516396 CHEMBL456944 CHEMBL475473 CHEMBL500105 CHEMBL446830 CHEMBL502091 CHEMBL507045 CHEMBL509583 CHEMBL504770 CHEMBL507778 CHEMBL455802 CHEMBL465387 CHEMBL454054 CHEMBL505771 CHEMBL507673 CHEMBL503345 CHEMBL505601 CHEMBL507335 CHEMBL453266 CHEMBL446763 CHEMBL443907 CHEMBL502120 CHEMBL463137 CHEMBL475275 CHEMBL476528 CHEMBL467942 CHEMBL512610 CHEMBL518683 CHEMBL455746 CHEMBL501362 CHEMBL478800 CHEMBL507055 CHEMBL452202 CHEMBL1774943 CHEMBL1774944 CHEMBL1774945 CHEMBL447730 CHEMBL493648 CHEMBL499785 CHEMBL503995 CHEMBL503865 CHEMBL450677 CHEMBL462704 CHEMBL515392 CHEMBL513081 CHEMBL450817 CHEMBL514960 CHEMBL506370 CHEMBL505918 CHEMBL514943 CHEMBL506123 CHEMBL473675 CHEMBL505625 CHEMBL507023 CHEMBL448645 CHEMBL491566 CHEMBL453230 CHEMBL501274 CHEMBL508654 CHEMBL1812332 CHEMBL455262 CHEMBL455351 CHEMBL1079022 CHEMBL455350 CHEMBL312642 CHEMBL502640 CHEMBL511224 CHEMBL503794 CHEMBL512100 CHEMBL488190 CHEMBL524369 CHEMBL487990 CHEMBL488605 CHEMBL443594 CHEMBL1812331 CHEMBL518710 CHEMBL451065 CHEMBL508522 CHEMBL1812327 CHEMBL1812328 CHEMBL1812333 CHEMBL1812330 CHEMBL455090 CHEMBL1812329 CHEMBL449626 CHEMBL488118 CHEMBL485824 CHEMBL463127 CHEMBL499112 CHEMBL516156 CHEMBL446578 CHEMBL466155 CHEMBL510579 CHEMBL1208174 CHEMBL503709 CHEMBL463136 CHEMBL1253587
441 . 1 16 15 1.61 O(-C-C)-C-C-C(-O)-C(-O)-C-C(-C)-C-C-C-C
#   query=CHEMBL88612 num hits=3 minimum score=0.82 
#  Using CHEMBL88612 CHEMBL1877619 CHEMBL1892476
442 . 1 14 15 0.03 n1:c:c:c:c:c:1-C=C-c1:c:c:c:c:c:1
#   query=CHEMBL161764 num hits=26 minimum score=0.80 
#  Using CHEMBL161764 CHEMBL161814 CHEMBL161387 CHEMBL429 CHEMBL1237208 CHEMBL161836 CHEMBL1203711 CHEMBL161630 CHEMBL348767 CHEMBL158867 CHEMBL161266 CHEMBL345681 CHEMBL350640 CHEMBL161455 CHEMBL158816 CHEMBL161563 CHEMBL158866 CHEMBL162469 CHEMBL351011 CHEMBL345194 CHEMBL162130 CHEMBL1203713 CHEMBL161319 CHEMBL158685 CHEMBL157982 CHEMBL350447
443 . 1 17 17 0.10 N(-C-C(-O)-c1:c:c:c(-O):c(-C(-N)=O):c:1)-C(-C)-C
#   query=CHEMBL1503746 num hits=23 minimum score=0.80 
#  Using CHEMBL1503746 CHEMBL1319935 CHEMBL1548078 CHEMBL1538089 CHEMBL1482857 CHEMBL1460864 CHEMBL1371589 CHEMBL1571057 CHEMBL1543119 CHEMBL1702512 CHEMBL1509529 CHEMBL1703237 CHEMBL1508460 CHEMBL1710785 CHEMBL1406959 CHEMBL1315317 CHEMBL1708962 CHEMBL1720767 CHEMBL1431087 CHEMBL1706441 CHEMBL1328568 CHEMBL1364659 CHEMBL1473904
444 . 1 14 14 0.07 S(-N-c1:c:c:c:c:c:1)(-c:c:c:c)(=O)=O
#   query=CHEMBL1415446 num hits=100 minimum score=0.89 
#  Using CHEMBL1415446 CHEMBL1505101 CHEMBL1412149 CHEMBL1341437 CHEMBL1391726 CHEMBL1425991 CHEMBL1529923 CHEMBL1891346 CHEMBL1563247 CHEMBL1579623 CHEMBL1545073 CHEMBL1351671 CHEMBL1425499 CHEMBL1450554 CHEMBL1458243 CHEMBL1307126 CHEMBL1384625 CHEMBL1575848 CHEMBL1418692 CHEMBL1309741 CHEMBL1894037 CHEMBL1504835 CHEMBL1545779 CHEMBL1891996 CHEMBL1460267 CHEMBL1310871 CHEMBL1892976 CHEMBL1524677 CHEMBL1542661 CHEMBL1383239 CHEMBL1728491 CHEMBL1498528 CHEMBL1883061 CHEMBL1365992 CHEMBL1903824 CHEMBL1881196 CHEMBL1366759 CHEMBL1299539 CHEMBL1395738 CHEMBL1516041 CHEMBL1526284 CHEMBL1831050 CHEMBL1397557 CHEMBL266880 CHEMBL415777 CHEMBL414522 CHEMBL436898 CHEMBL437607 CHEMBL1207498 CHEMBL525264 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL438542 CHEMBL414770 CHEMBL412044 CHEMBL386908 CHEMBL268154 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL415378 CHEMBL413822 CHEMBL407705 CHEMBL386208 CHEMBL406224 CHEMBL406174 CHEMBL411198 CHEMBL413217 CHEMBL1185860 CHEMBL1185285 CHEMBL553245 CHEMBL262681 CHEMBL331714 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483
445 . 1 5 4 0.09 c(-C)(:c):c:c
#   query=CHEMBL128519 num hits=100 minimum score=0.89 
#  Using CHEMBL128519 CHEMBL132381 CHEMBL334977 CHEMBL131584 CHEMBL132327 CHEMBL131055 CHEMBL14827 CHEMBL131486 CHEMBL334343 CHEMBL14406 CHEMBL276573 CHEMBL128290 CHEMBL128971 CHEMBL131342 CHEMBL273859 CHEMBL337518 CHEMBL340411 CHEMBL278425 CHEMBL131475 CHEMBL128373 CHEMBL14737 CHEMBL435808 CHEMBL407914 CHEMBL169016 CHEMBL1205934 CHEMBL1163210 CHEMBL468719 CHEMBL1165669 CHEMBL603051 CHEMBL268413 CHEMBL355246 CHEMBL1207164 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL452819 CHEMBL459041 CHEMBL409210 CHEMBL406900 CHEMBL1688834 CHEMBL1161978 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL268814 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL409046 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL413230 CHEMBL436898 CHEMBL437607 CHEMBL454044 CHEMBL467872 CHEMBL1207498 CHEMBL524689 CHEMBL525264 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL438542 CHEMBL413404
446 . 1 3 2 0.07 C(-C)-C
#   query=CHEMBL72135 num hits=17 minimum score=0.81 
#  Using CHEMBL72135 CHEMBL1602966 CHEMBL70572 CHEMBL311908 CHEMBL72392 CHEMBL1492107 CHEMBL1560160 CHEMBL1532421 CHEMBL1326862 CHEMBL311814 CHEMBL248820 CHEMBL73845 CHEMBL418886 CHEMBL1334958 CHEMBL72535 CHEMBL70881 CHEMBL1303878
447 . 1 16 17 0.25 O=C(-N-c1:c:c:c:c:c:1)-c1:c:c:c:n:c:1-N
#   query=CHEMBL1321856 num hits=100 minimum score=0.84 
#  Using CHEMBL1321856 CHEMBL1391639 CHEMBL1725946 CHEMBL1479129 CHEMBL1594665 CHEMBL1392398 CHEMBL1540335 CHEMBL1482668 CHEMBL1831050 CHEMBL407287 CHEMBL1207455 CHEMBL1185427 CHEMBL1187863 CHEMBL1187512 CHEMBL498890 CHEMBL499474 CHEMBL1187552 CHEMBL1187355 CHEMBL504478 CHEMBL507246 CHEMBL1360944 CHEMBL1610129 CHEMBL557752 CHEMBL1196648 CHEMBL266843 CHEMBL263823 CHEMBL263824 CHEMBL269714 CHEMBL314261 CHEMBL384415 CHEMBL410691 CHEMBL538944 CHEMBL541959 CHEMBL553868 CHEMBL551080 CHEMBL562779 CHEMBL1196554 CHEMBL1195518 CHEMBL263551 CHEMBL501407 CHEMBL507298 CHEMBL500617 CHEMBL499700 CHEMBL1793917 CHEMBL1793920 CHEMBL524689 CHEMBL525264 CHEMBL438542 CHEMBL508136 CHEMBL268154 CHEMBL500136 CHEMBL1288711 CHEMBL502056 CHEMBL1185421 CHEMBL265312 CHEMBL263413 CHEMBL302129 CHEMBL347064 CHEMBL384108 CHEMBL449226 CHEMBL446009 CHEMBL508944 CHEMBL504215 CHEMBL510609 CHEMBL510266 CHEMBL525573 CHEMBL525255 CHEMBL526532 CHEMBL526001 CHEMBL538943 CHEMBL538135 CHEMBL553869 CHEMBL1187864 CHEMBL1187447 CHEMBL449190 CHEMBL499674 CHEMBL450894 CHEMBL454043 CHEMBL413675 CHEMBL1185881 CHEMBL502900 CHEMBL299922 CHEMBL455251 CHEMBL505964 CHEMBL502757 CHEMBL411300 CHEMBL1087005 CHEMBL499917 CHEMBL11490 CHEMBL219146 CHEMBL227864 CHEMBL229732 CHEMBL229630 CHEMBL229631 CHEMBL269151 CHEMBL291436 CHEMBL303077 CHEMBL374591 CHEMBL374592 CHEMBL374593
448 . 1 6 6 0.12 c1:c:c:c:c:c:1
#   query=CHEMBL295556 num hits=100 minimum score=0.85 
#  Using CHEMBL295556 CHEMBL298278 CHEMBL90725 CHEMBL45661 CHEMBL49276 CHEMBL54102 CHEMBL300925 CHEMBL50182 CHEMBL86976 CHEMBL301501 CHEMBL296819 CHEMBL50568 CHEMBL87020 CHEMBL328063 CHEMBL301552 CHEMBL86955 CHEMBL46157 CHEMBL89501 CHEMBL49162 CHEMBL46550 CHEMBL296198 CHEMBL46383 CHEMBL47758 CHEMBL47618 CHEMBL48853 CHEMBL89672 CHEMBL46288 CHEMBL45990 CHEMBL298300 CHEMBL45490 CHEMBL300048 CHEMBL296086 CHEMBL274952 CHEMBL49028 CHEMBL296084 CHEMBL297768 CHEMBL301771 CHEMBL50035 CHEMBL431344 CHEMBL52171 CHEMBL297238 CHEMBL50120 CHEMBL296321 CHEMBL49695 CHEMBL49667 CHEMBL295791 CHEMBL47895 CHEMBL295911 CHEMBL329873 CHEMBL417189 CHEMBL48592 CHEMBL48938 CHEMBL49293 CHEMBL50283 CHEMBL416459 CHEMBL46312 CHEMBL45675 CHEMBL46844 CHEMBL45501 CHEMBL330524 CHEMBL46060 CHEMBL88620 CHEMBL89332 CHEMBL89443 CHEMBL314147 CHEMBL138999 CHEMBL48674 CHEMBL138747 CHEMBL342396 CHEMBL86490 CHEMBL89387 CHEMBL141221 CHEMBL51841 CHEMBL295948 CHEMBL52278 CHEMBL48879 CHEMBL48192 CHEMBL342908 CHEMBL343396 CHEMBL336884 CHEMBL49230 CHEMBL88293 CHEMBL138866 CHEMBL344688 CHEMBL48165 CHEMBL334904 CHEMBL342822 CHEMBL141539 CHEMBL327323 CHEMBL433594 CHEMBL341717 CHEMBL45883 CHEMBL139291 CHEMBL185986 CHEMBL139292 CHEMBL336039 CHEMBL335764 CHEMBL337323 CHEMBL362544 CHEMBL1180743
449 . 1 18 19 0.52 O(-c1:c2:c:c:c:c:c:2:n:c(-O):c:1-c:c:c)-C-C-C
#   query=CHEMBL1379720 num hits=92 minimum score=0.80 
#  Using CHEMBL1379720 CHEMBL1869004 CHEMBL1876800 CHEMBL1557001 CHEMBL1410296 CHEMBL1545605 CHEMBL1310738 CHEMBL1472383 CHEMBL1323893 CHEMBL1360047 CHEMBL1406098 CHEMBL1465180 CHEMBL1456127 CHEMBL1516340 CHEMBL1450283 CHEMBL1343003 CHEMBL1863746 CHEMBL1571948 CHEMBL1443853 CHEMBL1441997 CHEMBL1871361 CHEMBL1590846 CHEMBL1513971 CHEMBL1456408 CHEMBL1468923 CHEMBL581252 CHEMBL1418402 CHEMBL1711665 CHEMBL1324756 CHEMBL1417637 CHEMBL1867771 CHEMBL1573861 CHEMBL1499553 CHEMBL1515595 CHEMBL1307632 CHEMBL1437642 CHEMBL1514151 CHEMBL1377901 CHEMBL1553775 CHEMBL1402394 CHEMBL1463046 CHEMBL1574763 CHEMBL1471165 CHEMBL1395908 CHEMBL1451567 CHEMBL1568116 CHEMBL1382826 CHEMBL1568378 CHEMBL1578406 CHEMBL1354577 CHEMBL1368085 CHEMBL1586220 CHEMBL1572132 CHEMBL1591447 CHEMBL1879566 CHEMBL1424136 CHEMBL1332720 CHEMBL600979 CHEMBL1594829 CHEMBL1328071 CHEMBL1516338 CHEMBL1368283 CHEMBL595250 CHEMBL1534957 CHEMBL1401547 CHEMBL1467799 CHEMBL1304657 CHEMBL1890050 CHEMBL1880709 CHEMBL581484 CHEMBL1474757 CHEMBL1546049 CHEMBL1608188 CHEMBL1612947 CHEMBL1725275 CHEMBL1552418 CHEMBL1365342 CHEMBL1555163 CHEMBL1557021 CHEMBL1714074 CHEMBL1312013 CHEMBL1434163 CHEMBL1370324 CHEMBL1884950 CHEMBL1401973 CHEMBL1315738 CHEMBL1466718 CHEMBL1703872 CHEMBL1710045 CHEMBL582452 CHEMBL1437982 CHEMBL1870773
450 . 1 17 19 0.43 n1(-C-C=O):n:c:c2:c(:o:c3:c:c:c:c:c:3:c:1:2)=O
## Total: 450/323.0s (1.4/s) Complete: 447/233.0s (1.9/s) Incomplete: 0/0.0s Fail: 3 Kill: 0
#   query=CHEMBL1416452 num hits=5 minimum score=0.81 
#  Using CHEMBL1416452 CHEMBL1524577 CHEMBL1741948 CHEMBL1558358 CHEMBL1358541
451 . 1 13 13 0.05 N(-C)(-C-c1:c:c:c:c:c:1)-C-C-C-C
#   query=CHEMBL395716 num hits=100 minimum score=0.95 
#  Using CHEMBL395716 CHEMBL243469 CHEMBL394369 CHEMBL244715 CHEMBL244537 CHEMBL243656 CHEMBL395717 CHEMBL244535 CHEMBL244713 CHEMBL429466 CHEMBL428922 CHEMBL397919 CHEMBL244714 CHEMBL397920 CHEMBL243657 CHEMBL243455 CHEMBL259820 CHEMBL266880 CHEMBL268814 CHEMBL409046 CHEMBL415777 CHEMBL414522 CHEMBL413230 CHEMBL436898 CHEMBL437607 CHEMBL1207498 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL414770 CHEMBL412044 CHEMBL386908 CHEMBL385985 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL415378 CHEMBL413822 CHEMBL407705 CHEMBL386208 CHEMBL406224 CHEMBL406174 CHEMBL411198 CHEMBL413217 CHEMBL411973 CHEMBL1681929 CHEMBL132363 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL499925 CHEMBL263464 CHEMBL268828 CHEMBL292396 CHEMBL386533 CHEMBL386790 CHEMBL412043 CHEMBL407914 CHEMBL406741 CHEMBL437228 CHEMBL437993 CHEMBL441178 CHEMBL438458 CHEMBL454725 CHEMBL505509
452 . 1 6 5 0.09 c(-C)(:c:c):c-C
#   query=CHEMBL1760616 num hits=4 minimum score=0.80 
#  Using CHEMBL1760616 CHEMBL1760618 CHEMBL1760615 CHEMBL1760623
453 . 1 26 28 0.34 O=C(-N-c1:c:c:c:c:c:1)-N-C-C-c1:c:c:c2:c:c(-C(-N-C)=O):n:c:c:2:c:1
#   query=CHEMBL66794 num hits=23 minimum score=0.80 
#  Using CHEMBL66794 CHEMBL1431187 CHEMBL68305 CHEMBL1342749 CHEMBL63166 CHEMBL440305 CHEMBL68231 CHEMBL66656 CHEMBL67841 CHEMBL67071 CHEMBL68250 CHEMBL67075 CHEMBL67737 CHEMBL63276 CHEMBL67472 CHEMBL63393 CHEMBL232052 CHEMBL63498 CHEMBL303237 CHEMBL304268 CHEMBL1534724 CHEMBL561667 CHEMBL396594
454 . 1 14 14 0.08 n1:c(-C):c(-C(-O-C)=O):c(-C):c:1-C(-O)=O
#   query=CHEMBL430191 num hits=52 minimum score=0.80 
#  Using CHEMBL430191 CHEMBL243854 CHEMBL390869 CHEMBL430189 CHEMBL179290 CHEMBL174108 CHEMBL457717 CHEMBL390919 CHEMBL243853 CHEMBL457716 CHEMBL244061 CHEMBL458615 CHEMBL178168 CHEMBL243440 CHEMBL390920 CHEMBL244476 CHEMBL457719 CHEMBL394771 CHEMBL458982 CHEMBL244059 CHEMBL244477 CHEMBL244266 CHEMBL244060 CHEMBL244267 CHEMBL390921 CHEMBL244675 CHEMBL244475 CHEMBL457934 CHEMBL458119 CHEMBL243259 CHEMBL394772 CHEMBL145826 CHEMBL244268 CHEMBL1718742 CHEMBL396250 CHEMBL544677 CHEMBL428676 CHEMBL356939 CHEMBL173888 CHEMBL263226 CHEMBL1329597 CHEMBL1487460 CHEMBL146104 CHEMBL538463 CHEMBL217631 CHEMBL1716016 CHEMBL243257 CHEMBL457718 CHEMBL396785 CHEMBL521916 CHEMBL148027 CHEMBL244676
455 . 1 17 19 0.77 O=C1-N(-C-C)-C(-c2:c:c:c:c3:c:c:c:c-1:c:3:2)=O
#   query=CHEMBL1800145 num hits=100 minimum score=0.90 
#  Using CHEMBL1800145 CHEMBL1090000 CHEMBL1089990 CHEMBL1089991 CHEMBL1089663 CHEMBL1090004 CHEMBL1090002 CHEMBL1800703 CHEMBL1800469 CHEMBL1089997 CHEMBL1089995 CHEMBL1800467 CHEMBL1089666 CHEMBL1089665 CHEMBL1800470 CHEMBL1800704 CHEMBL1800471 CHEMBL1089988 CHEMBL1089659 CHEMBL1089999 CHEMBL1089675 CHEMBL1089673 CHEMBL1800702 CHEMBL1089657 CHEMBL1800468 CHEMBL1090005 CHEMBL1089672 CHEMBL1089656 CHEMBL1090001 CHEMBL1800266 CHEMBL1800387 CHEMBL1800389 CHEMBL1800267 CHEMBL1800393 CHEMBL1800394 CHEMBL1800390 CHEMBL1800391 CHEMBL1800264 CHEMBL1800269 CHEMBL1800268 CHEMBL1800265 CHEMBL1800259 CHEMBL1800388 CHEMBL1800386 CHEMBL1800392 CHEMBL1800572 CHEMBL1800695 CHEMBL1800696 CHEMBL1800697 CHEMBL1089670 CHEMBL1089658 CHEMBL1800566 CHEMBL1800567 CHEMBL1800570 CHEMBL1800571 CHEMBL1800401 CHEMBL1800565 CHEMBL1800402 CHEMBL1800569 CHEMBL1800400 CHEMBL1800397 CHEMBL1800403 CHEMBL1800395 CHEMBL1800398 CHEMBL1800568 CHEMBL1800698 CHEMBL1800700 CHEMBL1800701 CHEMBL1800699 CHEMBL1800399 CHEMBL1800396 CHEMBL1089662 CHEMBL508426 CHEMBL1089996 CHEMBL1089998 CHEMBL1089664 CHEMBL1089993 CHEMBL1090008 CHEMBL1090003 CHEMBL1089674 CHEMBL1089987 CHEMBL216640 CHEMBL425624 CHEMBL453476 CHEMBL263987 CHEMBL1643497 CHEMBL266233 CHEMBL1161991 CHEMBL243200 CHEMBL564095 CHEMBL15100 CHEMBL405057 CHEMBL1089671 CHEMBL334661 CHEMBL1161990 CHEMBL438833 CHEMBL1089989 CHEMBL1090006 CHEMBL1643492 CHEMBL1276235
456 . 1 22 21 1.60 O=C(-N-C(-C-C)-C(-N-C-C(-N)=O)=O)-C(-N-C(-C-N)=O)-C-C-C
#   query=CHEMBL1505635 num hits=100 minimum score=0.80 
#  Using CHEMBL1505635 CHEMBL1877771 CHEMBL1302703 CHEMBL1315131 CHEMBL1412750 CHEMBL1439824 CHEMBL1566255 CHEMBL1399133 CHEMBL1518108 CHEMBL1421745 CHEMBL1318178 CHEMBL1473225 CHEMBL1608493 CHEMBL1872206 CHEMBL1354973 CHEMBL1544883 CHEMBL1437757 CHEMBL1592312 CHEMBL1698435 CHEMBL1374932 CHEMBL1539949 CHEMBL1394667 CHEMBL1319852 CHEMBL1707533 CHEMBL1906074 CHEMBL1888077 CHEMBL1562924 CHEMBL1515505 CHEMBL1730988 CHEMBL1728980 CHEMBL1900380 CHEMBL1414991 CHEMBL1731660 CHEMBL1735122 CHEMBL1357536 CHEMBL1454015 CHEMBL1555887 CHEMBL1700349 CHEMBL1463975 CHEMBL1416550 CHEMBL1564058 CHEMBL1423130 CHEMBL1479846 CHEMBL1711298 CHEMBL1505668 CHEMBL1377051 CHEMBL1369171 CHEMBL1431903 CHEMBL1454876 CHEMBL1353189 CHEMBL1868091 CHEMBL1417283 CHEMBL1350703 CHEMBL1344209 CHEMBL1306005 CHEMBL1481864 CHEMBL1486853 CHEMBL1533736 CHEMBL1577730 CHEMBL1392393 CHEMBL1508866 CHEMBL1501969 CHEMBL1421759 CHEMBL1894140 CHEMBL1354869 CHEMBL1576214 CHEMBL1544443 CHEMBL1449216 CHEMBL1605120 CHEMBL1560626 CHEMBL1442180 CHEMBL1413045 CHEMBL1555215 CHEMBL1540067 CHEMBL1531680 CHEMBL1470801 CHEMBL1591691 CHEMBL1496749 CHEMBL1594102 CHEMBL1300272 CHEMBL1522527 CHEMBL1719791 CHEMBL1723954 CHEMBL1316472 CHEMBL1553387 CHEMBL1454458 CHEMBL1312609 CHEMBL1357139 CHEMBL1903617 CHEMBL1483800 CHEMBL1558439 CHEMBL1456651 CHEMBL1714755 CHEMBL1486134 CHEMBL1434377 CHEMBL1352887 CHEMBL1519842 CHEMBL1578209 CHEMBL1610722 CHEMBL1613026
457 . 1 13 14 0.26 s1:c2:n:c(-C):n:c(-O):c:2:c(-C):c:1-C
#   query=CHEMBL45664 num hits=5 minimum score=0.85 
#  Using CHEMBL45664 CHEMBL47911 CHEMBL44683 CHEMBL47833 CHEMBL44632
458 . 1 23 24 0.21 N(-C-C-C)-C(-c1:c:c(-C=C-c2:c:c(-O):c:c:c:2-O):c:c:c:1-O)=O
#   query=CHEMBL56073 num hits=20 minimum score=0.80 
#  Using CHEMBL56073 CHEMBL55464 CHEMBL102185 CHEMBL317338 CHEMBL54537 CHEMBL321075 CHEMBL273286 CHEMBL100441 CHEMBL101230 CHEMBL123286 CHEMBL301244 CHEMBL421082 CHEMBL98083 CHEMBL1201008 CHEMBL997 CHEMBL434241 CHEMBL331203 CHEMBL122428 CHEMBL124833 CHEMBL122147
459 . 1 16 15 0.05 N(-C-C-C)-C-C-C(-P(-O)(-O)=O)(-P(-O)(-O)=O)-O
#   query=CHEMBL516778 num hits=100 minimum score=0.83 
#  Using CHEMBL516778 CHEMBL1475165 CHEMBL1331051 CHEMBL529939 CHEMBL1519940 CHEMBL1309919 CHEMBL1552486 CHEMBL592319 CHEMBL1528529 CHEMBL1361135 CHEMBL1434766 CHEMBL1299316 CHEMBL1398492 CHEMBL1485560 CHEMBL1442508 CHEMBL1471171 CHEMBL1881220 CHEMBL1500640 CHEMBL1534533 CHEMBL1345466 CHEMBL1402289 CHEMBL1431329 CHEMBL1595653 CHEMBL1408356 CHEMBL1447724 CHEMBL1544770 CHEMBL1301765 CHEMBL1366818 CHEMBL1423863 CHEMBL1341841 CHEMBL1223832 CHEMBL524689 CHEMBL508136 CHEMBL500136 CHEMBL1288711 CHEMBL407287 CHEMBL1207455 CHEMBL411300 CHEMBL1333127 CHEMBL1269237 CHEMBL1422462 CHEMBL1223831 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL1187863 CHEMBL1187512 CHEMBL498890 CHEMBL499474 CHEMBL1187552 CHEMBL1195243 CHEMBL1187355 CHEMBL504478 CHEMBL507246 CHEMBL608550 CHEMBL1269163 CHEMBL1360944 CHEMBL1610129 CHEMBL1711419 CHEMBL48208 CHEMBL439257 CHEMBL500213 CHEMBL503671 CHEMBL508484 CHEMBL606762 CHEMBL498978
460 . 1 3 2 0.08 c(:c):c
#   query=CHEMBL210068 num hits=100 minimum score=0.82 
#  Using CHEMBL210068 CHEMBL377879 CHEMBL1277753 CHEMBL378611 CHEMBL213108 CHEMBL568392 CHEMBL520225 CHEMBL487124 CHEMBL487123 CHEMBL584952 CHEMBL566724 CHEMBL1277839 CHEMBL566059 CHEMBL215744 CHEMBL1278003 CHEMBL487515 CHEMBL1278185 CHEMBL322667 CHEMBL483084 CHEMBL487516 CHEMBL527643 CHEMBL318156 CHEMBL488343 CHEMBL1277197 CHEMBL520555 CHEMBL213292 CHEMBL102903 CHEMBL519415 CHEMBL482884 CHEMBL486907 CHEMBL1276843 CHEMBL1276842 CHEMBL1277292 CHEMBL1275620 CHEMBL377008 CHEMBL386551 CHEMBL570501 CHEMBL1277919 CHEMBL214297 CHEMBL1277472 CHEMBL486705 CHEMBL1277291 CHEMBL570716 CHEMBL1276929 CHEMBL1277109 CHEMBL1277381 CHEMBL1278094 CHEMBL1277014 CHEMBL519235 CHEMBL1277196 CHEMBL1277380 CHEMBL1277015 CHEMBL214246 CHEMBL1277568 CHEMBL1277108 CHEMBL569152 CHEMBL1277471 CHEMBL214300 CHEMBL379373 CHEMBL384528 CHEMBL570252 CHEMBL376953 CHEMBL570476 CHEMBL437121 CHEMBL215970 CHEMBL378303 CHEMBL211411 CHEMBL1278002 CHEMBL432777 CHEMBL212709 CHEMBL1277838 CHEMBL317251 CHEMBL321077 CHEMBL378526 CHEMBL1278095 CHEMBL1278184 CHEMBL1277920 CHEMBL214296 CHEMBL386331 CHEMBL582986 CHEMBL214213 CHEMBL439362 CHEMBL567123 CHEMBL213263 CHEMBL42801 CHEMBL213104 CHEMBL210109 CHEMBL210103 CHEMBL570497 CHEMBL567327 CHEMBL562077 CHEMBL474423 CHEMBL474422 CHEMBL491945 CHEMBL490557 CHEMBL490545 CHEMBL514171 CHEMBL1270242 CHEMBL1270138 CHEMBL1271041
461 . 1 21 23 1.01 N(-C)-C-c1:c:c(-c2:c:c:c:c:c:2):n(-c2:c:c:c:c:c:2):c:1-C
#   query=CHEMBL258134 num hits=39 minimum score=0.81 
#  Using CHEMBL258134 CHEMBL256239 CHEMBL273183 CHEMBL402278 CHEMBL256237 CHEMBL404318 CHEMBL272965 CHEMBL258255 CHEMBL257002 CHEMBL272966 CHEMBL270191 CHEMBL403587 CHEMBL210773 CHEMBL383279 CHEMBL402318 CHEMBL208950 CHEMBL377389 CHEMBL379839 CHEMBL211048 CHEMBL208013 CHEMBL378291 CHEMBL207432 CHEMBL404430 CHEMBL207521 CHEMBL209137 CHEMBL380217 CHEMBL207864 CHEMBL207863 CHEMBL256639 CHEMBL376988 CHEMBL441359 CHEMBL402178 CHEMBL208644 CHEMBL409728 CHEMBL256664 CHEMBL256839 CHEMBL209775 CHEMBL266525 CHEMBL272513
462 . 1 26 27 0.56 Cl-c(:c):c(-C(-N-C(-C)-C-c1:c:c:c(-c2:c:c:n:n(-C):c:2=O):c:c:1)=O):c:c
#   query=CHEMBL395255 num hits=100 minimum score=0.84 
#  Using CHEMBL395255 CHEMBL243234 CHEMBL243235 CHEMBL234954 CHEMBL233478 CHEMBL389800 CHEMBL233479 CHEMBL233690 CHEMBL233480 CHEMBL277753 CHEMBL395273 CHEMBL395272 CHEMBL512504 CHEMBL266986 CHEMBL245170 CHEMBL245168 CHEMBL395024 CHEMBL245169 CHEMBL395107 CHEMBL395108 CHEMBL397213 CHEMBL427700 CHEMBL395475 CHEMBL564820 CHEMBL239177 CHEMBL524689 CHEMBL508136 CHEMBL500136 CHEMBL1288711 CHEMBL34536 CHEMBL34316 CHEMBL265802 CHEMBL284830 CHEMBL1685072 CHEMBL300621 CHEMBL1269237 CHEMBL1538115 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL1581740 CHEMBL1187863 CHEMBL1187512 CHEMBL394317 CHEMBL394318 CHEMBL498890 CHEMBL499474 CHEMBL1077165 CHEMBL1187552 CHEMBL1195243 CHEMBL1187355 CHEMBL504478 CHEMBL240194 CHEMBL507246 CHEMBL608550 CHEMBL1360944 CHEMBL1610129 CHEMBL48208 CHEMBL500213 CHEMBL503671 CHEMBL508484 CHEMBL606762 CHEMBL1077671 CHEMBL498978 CHEMBL451150 CHEMBL1077672
463 . 1 3 2 0.08 c(:c):c
#   query=CHEMBL302982 num hits=14 minimum score=0.81 
#  Using CHEMBL302982 CHEMBL67579 CHEMBL70998 CHEMBL303956 CHEMBL71520 CHEMBL307122 CHEMBL69783 CHEMBL71130 CHEMBL69784 CHEMBL72824 CHEMBL420745 CHEMBL303455 CHEMBL70798 CHEMBL70268
464 . 1 16 17 0.18 O-c1:c:c:c(-C):c2:n:c(-C-c:c:c:c):n:c:2:1
#   query=CHEMBL375134 num hits=100 minimum score=0.85 
#  Using CHEMBL375134 CHEMBL144769 CHEMBL291860 CHEMBL78672 CHEMBL341779 CHEMBL81219 CHEMBL262310 CHEMBL1793835 CHEMBL315844 CHEMBL396738 CHEMBL414990 CHEMBL416691 CHEMBL598408 CHEMBL402869 CHEMBL601451 CHEMBL597565 CHEMBL263208 CHEMBL185261 CHEMBL427638 CHEMBL262827 CHEMBL406744 CHEMBL601450 CHEMBL107906 CHEMBL63370 CHEMBL386675 CHEMBL261220 CHEMBL430979 CHEMBL599814 CHEMBL255060 CHEMBL211641 CHEMBL214092 CHEMBL598192 CHEMBL1214048 CHEMBL232813 CHEMBL130222 CHEMBL334538 CHEMBL385081 CHEMBL262312 CHEMBL386885 CHEMBL134135 CHEMBL303239 CHEMBL1098993 CHEMBL182720 CHEMBL310314 CHEMBL264517 CHEMBL335247 CHEMBL302384 CHEMBL424922 CHEMBL197937 CHEMBL148481 CHEMBL278243 CHEMBL75804 CHEMBL506968 CHEMBL146224 CHEMBL146311 CHEMBL599815 CHEMBL67209 CHEMBL411999 CHEMBL267656 CHEMBL603490 CHEMBL607582 CHEMBL65100 CHEMBL396422 CHEMBL67354 CHEMBL75677 CHEMBL364348 CHEMBL1213991 CHEMBL366690 CHEMBL265028 CHEMBL413140 CHEMBL414700 CHEMBL415229 CHEMBL268564 CHEMBL25465 CHEMBL146147 CHEMBL146286 CHEMBL329665 CHEMBL263350 CHEMBL102295 CHEMBL310863 CHEMBL600830 CHEMBL433951 CHEMBL184315 CHEMBL607432 CHEMBL607434 CHEMBL225479 CHEMBL597760 CHEMBL66419 CHEMBL231207 CHEMBL441746 CHEMBL437573 CHEMBL268635 CHEMBL306294 CHEMBL330991 CHEMBL76081 CHEMBL1077590 CHEMBL392469 CHEMBL437012 CHEMBL437566 CHEMBL439393
465 . 1 17 17 0.69 O=C(-N-C-C)-C(-N-C(-C)=O)-C-c1:c:c:c:c:c:1
#   query=CHEMBL1437760 num hits=38 minimum score=0.80 
#  Using CHEMBL1437760 CHEMBL1728650 CHEMBL1542202 CHEMBL1314296 CHEMBL1330395 CHEMBL1357357 CHEMBL1899335 CHEMBL1397872 CHEMBL1698448 CHEMBL1871750 CHEMBL1515563 CHEMBL1371044 CHEMBL1474285 CHEMBL1441549 CHEMBL1474537 CHEMBL1425764 CHEMBL1348793 CHEMBL1552745 CHEMBL1490462 CHEMBL1395072 CHEMBL1450240 CHEMBL1437568 CHEMBL1591493 CHEMBL1516269 CHEMBL1436256 CHEMBL1551960 CHEMBL1365915 CHEMBL1474172 CHEMBL1336565 CHEMBL1338827 CHEMBL1371037 CHEMBL1325011 CHEMBL1592246 CHEMBL1332959 CHEMBL1697917 CHEMBL1901215 CHEMBL1879204 CHEMBL1420803
466 . 1 15 15 0.11 S(-c1:c:c:c:c:c:1)(-C-C-C(-N-C)=O)(=O)=O
#   query=CHEMBL1160431 num hits=31 minimum score=0.80 
#  Using CHEMBL1160431 CHEMBL1160430 CHEMBL1160448 CHEMBL1160447 CHEMBL1160439 CHEMBL1160444 CHEMBL1160442 CHEMBL1160432 CHEMBL1160436 CHEMBL1160446 CHEMBL421318 CHEMBL1160458 CHEMBL1160441 CHEMBL1160437 CHEMBL1160454 CHEMBL1160450 CHEMBL430813 CHEMBL1160435 CHEMBL1160481 CHEMBL1160463 CHEMBL1160469 CHEMBL1160440 CHEMBL1160468 CHEMBL392162 CHEMBL1160438 CHEMBL392163 CHEMBL1160434 CHEMBL1160449 CHEMBL438421 CHEMBL1160461 CHEMBL109231
467 . 1 27 29 1.24 P(-O-c1:c:c:c:c:c:1)(-O-c1:c:c:c:c:c:1)(-C(-N-C(-C)=O)-c1:c:c:c:c:c:1)=O
#   query=CHEMBL87939 num hits=17 minimum score=0.80 
#  Using CHEMBL87939 CHEMBL314803 CHEMBL85636 CHEMBL82806 CHEMBL83144 CHEMBL87413 CHEMBL540554 CHEMBL85925 CHEMBL315921 CHEMBL87740 CHEMBL87497 CHEMBL82813 CHEMBL83232 CHEMBL1205320 CHEMBL313338 CHEMBL82867 CHEMBL1205316
468 . 1 13 14 0.08 N-S(-c1:s:c2:c:c:c:c:c:2:c:1)(=O)=O
#   query=CHEMBL175818 num hits=100 minimum score=0.82 
#  Using CHEMBL175818 CHEMBL175298 CHEMBL359641 CHEMBL175645 CHEMBL177609 CHEMBL368827 CHEMBL426782 CHEMBL360840 CHEMBL368620 CHEMBL435099 CHEMBL368070 CHEMBL173672 CHEMBL177943 CHEMBL369070 CHEMBL176039 CHEMBL368382 CHEMBL176071 CHEMBL177532 CHEMBL174628 CHEMBL175564 CHEMBL177859 CHEMBL368201 CHEMBL177446 CHEMBL369550 CHEMBL173993 CHEMBL177386 CHEMBL179478 CHEMBL177615 CHEMBL177459 CHEMBL177229 CHEMBL369373 CHEMBL188897 CHEMBL186322 CHEMBL361229 CHEMBL177539 CHEMBL353323 CHEMBL221352 CHEMBL177711 CHEMBL368488 CHEMBL367593 CHEMBL366472 CHEMBL222901 CHEMBL186046 CHEMBL186003 CHEMBL439141 CHEMBL426068 CHEMBL173941 CHEMBL224971 CHEMBL221573 CHEMBL445139 CHEMBL222097 CHEMBL222589 CHEMBL390976 CHEMBL222914 CHEMBL222478 CHEMBL188424 CHEMBL361680 CHEMBL188470 CHEMBL187366 CHEMBL188982 CHEMBL221615 CHEMBL177710 CHEMBL222145 CHEMBL222266 CHEMBL373941 CHEMBL189293 CHEMBL222868 CHEMBL188305 CHEMBL187586 CHEMBL359772 CHEMBL361275 CHEMBL186234 CHEMBL221613 CHEMBL188564 CHEMBL186023 CHEMBL360729 CHEMBL186725 CHEMBL365303 CHEMBL175568 CHEMBL364612 CHEMBL186022 CHEMBL177441 CHEMBL223883 CHEMBL222131 CHEMBL186885 CHEMBL221896 CHEMBL223252 CHEMBL425349 CHEMBL373560 CHEMBL360178 CHEMBL376346 CHEMBL364988 CHEMBL186293 CHEMBL362513 CHEMBL368983 CHEMBL387318 CHEMBL177654 CHEMBL175569 CHEMBL175927 CHEMBL363235
469 . 1 17 18 0.35 o1:c:c:c:c:1-c1:n:c(:n:c-N-C-C):n(:n:1):c-N
#   query=CHEMBL118731 num hits=3 minimum score=0.82 
#  Using CHEMBL118731 CHEMBL119994 CHEMBL118683
470 . 1 23 25 0.27 s1:c:c(-c2:c:c:c:c:c:2):n:c:1-c1:c:c:c(-O-C-C):c(-O-C-C):c:1
#   query=CHEMBL1393050 num hits=16 minimum score=0.80 
#  Using CHEMBL1393050 CHEMBL383200 CHEMBL1311177 CHEMBL1497503 CHEMBL425775 CHEMBL379923 CHEMBL1086706 CHEMBL1501680 CHEMBL1464748 CHEMBL1363112 CHEMBL1369671 CHEMBL1096172 CHEMBL1096181 CHEMBL1096171 CHEMBL1088135 CHEMBL1096180
471 . 1 21 23 0.24 O=C(-N-c1:c:n(-c2:c:c:c:c:c:2):n:c:1-c1:c:c:c:c:c:1)-C
#   query=CHEMBL303467 num hits=28 minimum score=0.82 
#  Using CHEMBL303467 CHEMBL73756 CHEMBL73383 CHEMBL439942 CHEMBL73777 CHEMBL71031 CHEMBL303667 CHEMBL71080 CHEMBL70823 CHEMBL419084 CHEMBL69787 CHEMBL306250 CHEMBL309366 CHEMBL70327 CHEMBL306268 CHEMBL71089 CHEMBL72977 CHEMBL70960 CHEMBL72651 CHEMBL72400 CHEMBL70465 CHEMBL72206 CHEMBL305781 CHEMBL73221 CHEMBL72121 CHEMBL70467 CHEMBL72085 CHEMBL70568
472 . 1 14 15 0.11 O-c1:o:c(-C-C):c(-c2:c:c:c:c:c:2):n:1
#   query=CHEMBL589978 num hits=100 minimum score=0.86 
#  Using CHEMBL589978 CHEMBL599651 CHEMBL599650 CHEMBL597192 CHEMBL589384 CHEMBL589495 CHEMBL589352 CHEMBL589405 CHEMBL589496 CHEMBL589409 CHEMBL589419 CHEMBL597801 CHEMBL590055 CHEMBL590059 CHEMBL599243 CHEMBL599652 CHEMBL1161978 CHEMBL43400 CHEMBL43694 CHEMBL291049 CHEMBL436348 CHEMBL525264 CHEMBL268154 CHEMBL170399 CHEMBL407287 CHEMBL1808803 CHEMBL1808808 CHEMBL1207455 CHEMBL411300 CHEMBL367962 CHEMBL466385 CHEMBL1808815 CHEMBL1808825 CHEMBL1808824 CHEMBL1808814 CHEMBL466384 CHEMBL95596 CHEMBL172529 CHEMBL176537 CHEMBL515179 CHEMBL38138 CHEMBL39006 CHEMBL289818 CHEMBL290757 CHEMBL610041 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL1187863 CHEMBL1187512 CHEMBL292396 CHEMBL409245 CHEMBL449636 CHEMBL459042 CHEMBL507338 CHEMBL498890 CHEMBL499474 CHEMBL527429 CHEMBL1187552 CHEMBL1187355 CHEMBL1360944 CHEMBL1610129 CHEMBL1709839 CHEMBL439257 CHEMBL602443 CHEMBL602444
473 . 1 5 4 0.12 C(-C-C)-C-C
#   query=CHEMBL1585255 num hits=100 minimum score=0.84 
#  Using CHEMBL1585255 CHEMBL1527404 CHEMBL1568592 CHEMBL1519653 CHEMBL1323516 CHEMBL1405663 CHEMBL1412979 CHEMBL1560889 CHEMBL1578014 CHEMBL1330130 CHEMBL1574352 CHEMBL1531599 CHEMBL1364468 CHEMBL1469079 CHEMBL1370915 CHEMBL1304778 CHEMBL1357013 CHEMBL1454806 CHEMBL1368501 CHEMBL1610692 CHEMBL1516290 CHEMBL1355931 CHEMBL1397187 CHEMBL1492284 CHEMBL1729527 CHEMBL1316377 CHEMBL1397847 CHEMBL1368532 CHEMBL1485258 CHEMBL1332014 CHEMBL1596829 CHEMBL1469431 CHEMBL1485437 CHEMBL1484142 CHEMBL1869066 CHEMBL1885516 CHEMBL1486247 CHEMBL1352959 CHEMBL1354369 CHEMBL1306544 CHEMBL1631749 CHEMBL1564809 CHEMBL1380941 CHEMBL1326984 CHEMBL1523669 CHEMBL1336112 CHEMBL1569767 CHEMBL1430845 CHEMBL1589559 CHEMBL1543267 CHEMBL1317580 CHEMBL1355668 CHEMBL1325281 CHEMBL526282 CHEMBL1375244 CHEMBL1600774 CHEMBL1377496 CHEMBL1355552 CHEMBL1411379 CHEMBL1592800 CHEMBL1444359 CHEMBL436913 CHEMBL1475994 CHEMBL1555521 CHEMBL1604721 CHEMBL1513725 CHEMBL1354335 CHEMBL1320950 CHEMBL1339249 CHEMBL241550 CHEMBL1565778 CHEMBL1493335 CHEMBL1515046 CHEMBL1417526 CHEMBL1394631 CHEMBL1578900 CHEMBL1355911 CHEMBL401448 CHEMBL1552471 CHEMBL1519224 CHEMBL1434648 CHEMBL1415352 CHEMBL1572255 CHEMBL1452879 CHEMBL1337453 CHEMBL1475163 CHEMBL1512035 CHEMBL1523873 CHEMBL1603079 CHEMBL1591833 CHEMBL1597642 CHEMBL1318187 CHEMBL1474541 CHEMBL1394254 CHEMBL1475092 CHEMBL1551892 CHEMBL1528983 CHEMBL1361197 CHEMBL1371702 CHEMBL1514673
474 . 1 14 13 0.16 n(-C-C)(:c(:c:c:c:c)=O):c(:n-C-C)=O
#   query=CHEMBL1729924 num hits=2 minimum score=0.80 
#  Using CHEMBL1729924 CHEMBL1454152
475 . 1 20 21 0.07 N(-C-C-N-C-c1:c:c:c:c:c:1-O-C)-C(-c1:o:c:c:c:1)=O
## Total: 475/331.8s (1.4/s) Complete: 472/241.8s (2.0/s) Incomplete: 0/0.0s Fail: 3 Kill: 0
#   query=CHEMBL1570831 num hits=54 minimum score=0.80 
#  Using CHEMBL1570831 CHEMBL1609063 CHEMBL1506888 CHEMBL1578704 CHEMBL1390548 CHEMBL1548129 CHEMBL1303104 CHEMBL1430880 CHEMBL1307893 CHEMBL1889894 CHEMBL1483647 CHEMBL1556623 CHEMBL1724104 CHEMBL1572891 CHEMBL1450014 CHEMBL1450107 CHEMBL1319402 CHEMBL1323841 CHEMBL1529525 CHEMBL1464952 CHEMBL605282 CHEMBL1442817 CHEMBL1308880 CHEMBL1365918 CHEMBL1369720 CHEMBL1385272 CHEMBL1902008 CHEMBL1878371 CHEMBL232599 CHEMBL1518321 CHEMBL1736644 CHEMBL1417192 CHEMBL232600 CHEMBL1347029 CHEMBL1491391 CHEMBL1385394 CHEMBL1386403 CHEMBL1372373 CHEMBL1549766 CHEMBL1733238 CHEMBL1560261 CHEMBL1867967 CHEMBL1555967 CHEMBL1589033 CHEMBL1485370 CHEMBL1416615 CHEMBL1579389 CHEMBL362657 CHEMBL1549645 CHEMBL1565742 CHEMBL1351261 CHEMBL1780016 CHEMBL1350993 CHEMBL1487229
476 . 1 12 12 0.09 s1:c(-C):c(-C):c(-C):c:1-N-C(-C)=O
#   query=CHEMBL1532665 num hits=25 minimum score=0.80 
#  Using CHEMBL1532665 CHEMBL1374085 CHEMBL1414604 CHEMBL1457297 CHEMBL1595698 CHEMBL1523427 CHEMBL259094 CHEMBL555787 CHEMBL259095 CHEMBL1570477 CHEMBL405615 CHEMBL593001 CHEMBL406088 CHEMBL1582580 CHEMBL260505 CHEMBL260506 CHEMBL259370 CHEMBL455283 CHEMBL12367 CHEMBL1455267 CHEMBL1300521 CHEMBL443433 CHEMBL1570042 CHEMBL1415688 CHEMBL212124
477 . 1 12 11 0.11 N(-C-c:c:c(-O):c-O)-C-C-c:c
#   query=CHEMBL1087754 num hits=7 minimum score=0.82 
#  Using CHEMBL1087754 CHEMBL1088431 CHEMBL1081373 CHEMBL90593 CHEMBL1703081 CHEMBL1865953 CHEMBL1076481
478 . 1 21 24 2.23 O-C1-C-C-C2(-C)-C3-C-C-C4(-C)-C(-C-C-C-4-C-3-C-C=C-2-C-1)=O
#   query=CHEMBL1500667 num hits=2 minimum score=0.90 
#  Using CHEMBL1500667 CHEMBL1527681
479 . 1 16 17 0.07 O=C(-N-c1:c:c:n:c:c:1)-c1:c:c:c:c:c:1-C
#   query=CHEMBL452934 num hits=100 minimum score=0.91 
#  Using CHEMBL452934 CHEMBL507664 CHEMBL505867 CHEMBL500443 CHEMBL525750 CHEMBL499957 CHEMBL525398 CHEMBL230108 CHEMBL399048 CHEMBL409556 CHEMBL429312 CHEMBL524496 CHEMBL506383 CHEMBL438115 CHEMBL437764 CHEMBL526551 CHEMBL524693 CHEMBL505174 CHEMBL510338 CHEMBL505583 CHEMBL525271 CHEMBL499993 CHEMBL229994 CHEMBL230333 CHEMBL251926 CHEMBL503354 CHEMBL510673 CHEMBL525447 CHEMBL505840 CHEMBL428331 CHEMBL437838 CHEMBL406582 CHEMBL510921 CHEMBL447434 CHEMBL525618 CHEMBL526895 CHEMBL437201 CHEMBL505996 CHEMBL524536 CHEMBL268436 CHEMBL526323 CHEMBL526165 CHEMBL439231 CHEMBL524654 CHEMBL1627325 CHEMBL425840 CHEMBL504006 CHEMBL524688 CHEMBL500968 CHEMBL430024 CHEMBL252537 CHEMBL437199 CHEMBL267034 CHEMBL438162 CHEMBL449744 CHEMBL441576 CHEMBL504008 CHEMBL398849 CHEMBL267479 CHEMBL390860 CHEMBL266339 CHEMBL484472 CHEMBL448242 CHEMBL439309 CHEMBL409981 CHEMBL525031 CHEMBL526355 CHEMBL1765705 CHEMBL503441 CHEMBL525217 CHEMBL525197 CHEMBL451444 CHEMBL453962 CHEMBL413849 CHEMBL439237 CHEMBL500037 CHEMBL524873 CHEMBL267266 CHEMBL452889 CHEMBL527093 CHEMBL398524 CHEMBL398483 CHEMBL437389 CHEMBL526888 CHEMBL455289 CHEMBL1253452 CHEMBL525267 CHEMBL1213228 CHEMBL267131 CHEMBL1253397 CHEMBL510105 CHEMBL405808 CHEMBL1253396 CHEMBL501487 CHEMBL1253426 CHEMBL524339 CHEMBL526137 CHEMBL400815 CHEMBL269767 CHEMBL411392
480 F -1 -1 -1 30.00 -
#   query=CHEMBL528228 num hits=10 minimum score=0.80 
#  Using CHEMBL528228 CHEMBL525875 CHEMBL527277 CHEMBL537333 CHEMBL588077 CHEMBL525307 CHEMBL581847 CHEMBL579547 CHEMBL545864 CHEMBL529994
481 . 1 34 36 0.49 O=C(-N-c1:c:c:c:c:c:1)-N-C-C-C-N(-C)-C-C-C-C-C-N-C(-C1-C-C-1-c1:c:c:c(-Cl):c(-Cl):c:1)=O
#   query=CHEMBL1569003 num hits=21 minimum score=0.80 
#  Using CHEMBL1569003 CHEMBL1380089 CHEMBL1711253 CHEMBL1399509 CHEMBL1573851 CHEMBL1344831 CHEMBL1545459 CHEMBL1576585 CHEMBL1568595 CHEMBL1493909 CHEMBL1709095 CHEMBL1366726 CHEMBL1416149 CHEMBL1699141 CHEMBL1712444 CHEMBL1726488 CHEMBL1610368 CHEMBL1405869 CHEMBL1423177 CHEMBL1723799 CHEMBL1316836
482 . 1 20 21 0.35 O=C(-N-c1:c:c:c:c:c:1-N(-C-C)-C-C)-c1:c:c:c:c:c:1
#   query=CHEMBL1490618 num hits=7 minimum score=0.80 
#  Using CHEMBL1490618 CHEMBL1543679 CHEMBL1580444 CHEMBL1576368 CHEMBL1479238 CHEMBL1305443 CHEMBL1306632
483 . 1 15 16 0.18 O=C(-N-C-C)-c1:c:c:c:c2:c:c:c:c:c:2:1
#   query=CHEMBL1585035 num hits=5 minimum score=0.81 
#  Using CHEMBL1585035 CHEMBL1440841 CHEMBL1574184 CHEMBL1486905 CHEMBL1364258
484 . 1 21 22 0.11 S(-N-c1:n:c:c:c(-C):n:1)(-c1:c:c:c(-N-C(-C)=O):c:c:1)(=O)=O
#   query=CHEMBL588571 num hits=100 minimum score=0.88 
#  Using CHEMBL588571 CHEMBL598684 CHEMBL578897 CHEMBL585398 CHEMBL585618 CHEMBL581695 CHEMBL603000 CHEMBL600522 CHEMBL585781 CHEMBL532481 CHEMBL533470 CHEMBL577860 CHEMBL585996 CHEMBL582689 CHEMBL582445 CHEMBL582669 CHEMBL585232 CHEMBL584439 CHEMBL586968 CHEMBL230126 CHEMBL584835 CHEMBL529626 CHEMBL193448 CHEMBL196885 CHEMBL601391 CHEMBL196248 CHEMBL231589 CHEMBL194494 CHEMBL231587 CHEMBL231588 CHEMBL197368 CHEMBL371577 CHEMBL609153 CHEMBL584832 CHEMBL371154 CHEMBL383346 CHEMBL370482 CHEMBL585789 CHEMBL602230 CHEMBL582681 CHEMBL577001 CHEMBL230453 CHEMBL395772 CHEMBL602031 CHEMBL230454 CHEMBL578892 CHEMBL599939 CHEMBL583158 CHEMBL1077811 CHEMBL581264 CHEMBL607976 CHEMBL580134 CHEMBL579106 CHEMBL602979 CHEMBL532674 CHEMBL532383 CHEMBL536423 CHEMBL395940 CHEMBL231485 CHEMBL583811 CHEMBL602202 CHEMBL266663 CHEMBL602013 CHEMBL1221514 CHEMBL397675 CHEMBL587049 CHEMBL587924 CHEMBL584027 CHEMBL587058 CHEMBL579374 CHEMBL600162 CHEMBL588631 CHEMBL599092 CHEMBL397435 CHEMBL531478 CHEMBL395748 CHEMBL394603 CHEMBL582248 CHEMBL1077807 CHEMBL529630 CHEMBL1221513 CHEMBL230344 CHEMBL425827 CHEMBL600697 CHEMBL1077818 CHEMBL230664 CHEMBL230237 CHEMBL1077808 CHEMBL1077817 CHEMBL1077812 CHEMBL230343 CHEMBL581742 CHEMBL231486 CHEMBL581242 CHEMBL230018 CHEMBL397227 CHEMBL601185 CHEMBL585050 CHEMBL230663 CHEMBL395993
485 . 1 23 25 3.67 O=c1:n(-c2:c:c:c:c:c:2):c(-C(-N(-C)-C-C)-C):n:c2:c:c:c:c:c:2:1
#   query=CHEMBL1213899 num hits=100 minimum score=0.86 
#  Using CHEMBL1213899 CHEMBL1213893 CHEMBL1213897 CHEMBL1213895 CHEMBL1213898 CHEMBL1213894 CHEMBL1213892 CHEMBL1213896 CHEMBL365159 CHEMBL1213891 CHEMBL383189 CHEMBL372962 CHEMBL192145 CHEMBL192761 CHEMBL200102 CHEMBL191641 CHEMBL190518 CHEMBL193056 CHEMBL190654 CHEMBL193310 CHEMBL191835 CHEMBL193259 CHEMBL191268 CHEMBL192647 CHEMBL192649 CHEMBL370092 CHEMBL191635 CHEMBL189537 CHEMBL438542 CHEMBL1681929 CHEMBL170399 CHEMBL263413 CHEMBL304800 CHEMBL505476 CHEMBL367962 CHEMBL56873 CHEMBL466385 CHEMBL348268 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL394317 CHEMBL394318 CHEMBL409245 CHEMBL452819 CHEMBL459041 CHEMBL1077165 CHEMBL240194 CHEMBL500213 CHEMBL509289 CHEMBL508484 CHEMBL451150 CHEMBL264993 CHEMBL337754 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL268814 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL409046 CHEMBL414466 CHEMBL415777 CHEMBL414522
486 . 1 4 3 0.08 c(:c):c:c
#   query=CHEMBL1540936 num hits=100 minimum score=0.87 
#  Using CHEMBL1540936 CHEMBL1460179 CHEMBL170399 CHEMBL367962 CHEMBL1310008 CHEMBL172529 CHEMBL609744 CHEMBL173874 CHEMBL368600 CHEMBL1868687 CHEMBL1335722 CHEMBL176537 CHEMBL38138 CHEMBL39006 CHEMBL289818 CHEMBL290757 CHEMBL317276 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL449636 CHEMBL459042 CHEMBL507338 CHEMBL527429 CHEMBL1077165 CHEMBL504478 CHEMBL507246 CHEMBL439257 CHEMBL500213 CHEMBL508484 CHEMBL1077671 CHEMBL451150 CHEMBL1077672 CHEMBL1161978 CHEMBL412021 CHEMBL434803 CHEMBL352699 CHEMBL173319 CHEMBL174263 CHEMBL367290 CHEMBL353930 CHEMBL43400 CHEMBL43694 CHEMBL291049 CHEMBL318213 CHEMBL436348 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL268814 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL409046 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL413230 CHEMBL436898 CHEMBL437607 CHEMBL454044 CHEMBL468719 CHEMBL467872 CHEMBL1207498 CHEMBL524689
487 . 1 5 4 0.09 c(-C)(:c):c:c
#   query=CHEMBL1080781 num hits=4 minimum score=0.81 
#  Using CHEMBL1080781 CHEMBL1079352 CHEMBL1080605 CHEMBL1080606
488 . 1 16 16 0.03 s1:c:c:c:c:1-C-C(-N)-C(-N-C(-C#N)-C-C)=O
#   query=CHEMBL427795 num hits=100 minimum score=0.86 
#  Using CHEMBL427795 CHEMBL389469 CHEMBL430079 CHEMBL228284 CHEMBL431801 CHEMBL384720 CHEMBL502093 CHEMBL312998 CHEMBL316038 CHEMBL88537 CHEMBL322610 CHEMBL1200511 CHEMBL1200775 CHEMBL1201334 CHEMBL390161 CHEMBL88630 CHEMBL1553344 CHEMBL210399 CHEMBL298634 CHEMBL389697 CHEMBL432565 CHEMBL264190 CHEMBL1275876 CHEMBL1275874 CHEMBL435326 CHEMBL227933 CHEMBL211131 CHEMBL379959 CHEMBL491870 CHEMBL105113 CHEMBL227557 CHEMBL510687 CHEMBL1255697 CHEMBL1255694 CHEMBL86573 CHEMBL448536 CHEMBL503449 CHEMBL329586 CHEMBL379531 CHEMBL397652 CHEMBL380198 CHEMBL448249 CHEMBL553027 CHEMBL379627 CHEMBL1775065 CHEMBL1200671 CHEMBL419307 CHEMBL488355 CHEMBL454736 CHEMBL499651 CHEMBL526334 CHEMBL439199 CHEMBL313690 CHEMBL414747 CHEMBL439015 CHEMBL506876 CHEMBL91041 CHEMBL444219 CHEMBL1255689 CHEMBL1255693 CHEMBL1172251 CHEMBL414391 CHEMBL428913 CHEMBL439190 CHEMBL557828 CHEMBL1172619 CHEMBL375006 CHEMBL507732 CHEMBL428837 CHEMBL503229 CHEMBL414120 CHEMBL442110 CHEMBL1240917 CHEMBL1255699 CHEMBL1255696 CHEMBL500516 CHEMBL1075633 CHEMBL414550 CHEMBL501394 CHEMBL262798 CHEMBL265522 CHEMBL439359 CHEMBL1688830 CHEMBL1240706 CHEMBL92481 CHEMBL1255690 CHEMBL1255686 CHEMBL1255708 CHEMBL1255709 CHEMBL411586 CHEMBL1256077 CHEMBL1172252 CHEMBL1172429 CHEMBL268862 CHEMBL221816 CHEMBL390321 CHEMBL412563 CHEMBL525393 CHEMBL437933 CHEMBL328117
489 . 1 26 25 4.08 O=C(-N-C(-C-C)-C(-N-C(-C)-C(-N)=O)=O)-C(-N-C(-C(-N-C(-C)=O)-C)=O)-C-C
#   query=CHEMBL1893097 num hits=100 minimum score=0.91 
#  Using CHEMBL1893097 CHEMBL1541659 CHEMBL1702272 CHEMBL1870488 CHEMBL1602082 CHEMBL1503011 CHEMBL1351504 CHEMBL1427562 CHEMBL1562492 CHEMBL1361405 CHEMBL1583747 CHEMBL1528679 CHEMBL1543697 CHEMBL1578913 CHEMBL1477715 CHEMBL1587493 CHEMBL1579755 CHEMBL1518604 CHEMBL1867885 CHEMBL1444089 CHEMBL1511549 CHEMBL1309608 CHEMBL1300047 CHEMBL1879014 CHEMBL1538096 CHEMBL1883118 CHEMBL1345641 CHEMBL1705062 CHEMBL1510475 CHEMBL1517799 CHEMBL1353490 CHEMBL1881766 CHEMBL1429928 CHEMBL1482590 CHEMBL1722985 CHEMBL1430977 CHEMBL1584830 CHEMBL1498123 CHEMBL1517588 CHEMBL1727967 CHEMBL1412964 CHEMBL1361646 CHEMBL1711330 CHEMBL1528889 CHEMBL1368108 CHEMBL1562257 CHEMBL1713588 CHEMBL1423360 CHEMBL1741694 CHEMBL1360585 CHEMBL1896384 CHEMBL1308018 CHEMBL1384490 CHEMBL1389485 CHEMBL1347047 CHEMBL1328634 CHEMBL1541427 CHEMBL1705061 CHEMBL1471306 CHEMBL1489025 CHEMBL1510349 CHEMBL1432214 CHEMBL1430934 CHEMBL1340117 CHEMBL1732196 CHEMBL1433158 CHEMBL1877081 CHEMBL1464280 CHEMBL1301673 CHEMBL1579448 CHEMBL1582413 CHEMBL1344687 CHEMBL1490180 CHEMBL1459778 CHEMBL1697973 CHEMBL1309000 CHEMBL1390980 CHEMBL1509832 CHEMBL1391861 CHEMBL1547408 CHEMBL1303403 CHEMBL1371578 CHEMBL1576995 CHEMBL1583534 CHEMBL1544264 CHEMBL1345692 CHEMBL1424469 CHEMBL1586084 CHEMBL1555787 CHEMBL1460783 CHEMBL1509377 CHEMBL1386252 CHEMBL1381602 CHEMBL1501219 CHEMBL1537045 CHEMBL1607074 CHEMBL1480434 CHEMBL1588118 CHEMBL1391996 CHEMBL1428947
490 . 1 25 27 3.40 N1-O-C2(-C-C(-N(-C(-C)=O)-C-2)-C(-N)=O)-C-C=1-c1:c:c:c:c(-N-C(-C)=O):c:1
#   query=CHEMBL491062 num hits=100 minimum score=0.82 
#  Using CHEMBL491062 CHEMBL489434 CHEMBL490432 CHEMBL197752 CHEMBL490050 CHEMBL370227 CHEMBL197965 CHEMBL199150 CHEMBL524147 CHEMBL197751 CHEMBL442869 CHEMBL522812 CHEMBL490433 CHEMBL156348 CHEMBL491864 CHEMBL490036 CHEMBL491863 CHEMBL489016 CHEMBL198281 CHEMBL198719 CHEMBL390205 CHEMBL198610 CHEMBL390075 CHEMBL198504 CHEMBL371280 CHEMBL390203 CHEMBL269125 CHEMBL408379 CHEMBL390204 CHEMBL390202 CHEMBL521942 CHEMBL370182 CHEMBL522929 CHEMBL371718 CHEMBL198052 CHEMBL490852 CHEMBL484683 CHEMBL349809 CHEMBL372479 CHEMBL490649 CHEMBL483671 CHEMBL370181 CHEMBL157233 CHEMBL286136 CHEMBL482428 CHEMBL198921 CHEMBL189580 CHEMBL382543 CHEMBL521773 CHEMBL196633 CHEMBL348311 CHEMBL482429 CHEMBL483871 CHEMBL156965 CHEMBL156349 CHEMBL489616 CHEMBL158238 CHEMBL198371 CHEMBL198372 CHEMBL491063 CHEMBL491649 CHEMBL197745 CHEMBL347235 CHEMBL50660 CHEMBL1541047 CHEMBL370858 CHEMBL370646 CHEMBL156554 CHEMBL156970 CHEMBL389817 CHEMBL1712677 CHEMBL382941 CHEMBL156088 CHEMBL1486246 CHEMBL484684 CHEMBL155682 CHEMBL158147 CHEMBL157880 CHEMBL371707 CHEMBL198271 CHEMBL241267 CHEMBL287045 CHEMBL198226 CHEMBL1162955 CHEMBL1887527 CHEMBL351570 CHEMBL491258 CHEMBL157631 CHEMBL491066 CHEMBL490439 CHEMBL491855 CHEMBL156579 CHEMBL160237 CHEMBL230123 CHEMBL370796 CHEMBL125005 CHEMBL338136 CHEMBL244345 CHEMBL490638 CHEMBL489221
491 . 1 18 18 0.30 Cl-c1:c:c(-C(-O-C-C-N-C-C)=O):c(-O-C):c:c:1-N
#   query=CHEMBL1214682 num hits=2 minimum score=0.81 
#  Using CHEMBL1214682 CHEMBL1214751
492 . 1 31 33 0.24 N(-O)(-c1:c:c:c(-O-C-C-C-C-C-C-C-C-C-C-N2-C(-c3:c:c:c:c:c:3-C-2=O)=O):c:c:1)=O
#   query=CHEMBL63405 num hits=100 minimum score=0.85 
#  Using CHEMBL63405 CHEMBL1790492 CHEMBL519386 CHEMBL374065 CHEMBL488628 CHEMBL1161978 CHEMBL268814 CHEMBL409046 CHEMBL413230 CHEMBL385985 CHEMBL411973 CHEMBL1681929 CHEMBL1868687 CHEMBL415840 CHEMBL505476 CHEMBL306155 CHEMBL1223831 CHEMBL447009 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL139453 CHEMBL292396 CHEMBL449636 CHEMBL459042 CHEMBL507338 CHEMBL527429 CHEMBL1195243 CHEMBL608550 CHEMBL369804 CHEMBL373146 CHEMBL606762 CHEMBL1688834 CHEMBL1719562 CHEMBL570176 CHEMBL567078 CHEMBL577312 CHEMBL607341 CHEMBL577524 CHEMBL1223832 CHEMBL506704 CHEMBL1795893 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL436898 CHEMBL437607 CHEMBL454044 CHEMBL468719 CHEMBL467872 CHEMBL1207498 CHEMBL524689 CHEMBL525264 CHEMBL1165669 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL438542
493 . 1 4 3 0.08 c(-C):c:c
#   query=CHEMBL1861993 num hits=100 minimum score=0.82 
#  Using CHEMBL1861993 CHEMBL1862206 CHEMBL1862494 CHEMBL1859888 CHEMBL1861373 CHEMBL1862642 CHEMBL1862688 CHEMBL1862074 CHEMBL1859000 CHEMBL1857891 CHEMBL1859893 CHEMBL1860510 CHEMBL1858920 CHEMBL1857859 CHEMBL1860399 CHEMBL1861818 CHEMBL1860662 CHEMBL1857875 CHEMBL1862565 CHEMBL1862656 CHEMBL1860052 CHEMBL1861695 CHEMBL1858662 CHEMBL1858911 CHEMBL1862532 CHEMBL1861240 CHEMBL1861120 CHEMBL1859401 CHEMBL1862698 CHEMBL1859208 CHEMBL1858358 CHEMBL1861079 CHEMBL1861190 CHEMBL1860969 CHEMBL1861563 CHEMBL1862257 CHEMBL1860243 CHEMBL1860785 CHEMBL1860753 CHEMBL1861531 CHEMBL1859677 CHEMBL1862463 CHEMBL1862086 CHEMBL1858739 CHEMBL1861629 CHEMBL1859772 CHEMBL1861155 CHEMBL1861204 CHEMBL1858891 CHEMBL1861849 CHEMBL1859132 CHEMBL1861000 CHEMBL1860874 CHEMBL1859784 CHEMBL1858345 CHEMBL1858419 CHEMBL1858748 CHEMBL1862408 CHEMBL1861046 CHEMBL1860010 CHEMBL1860482 CHEMBL1861953 CHEMBL1859542 CHEMBL1862237 CHEMBL1859199 CHEMBL1858702 CHEMBL1860851 CHEMBL1860789 CHEMBL1860175 CHEMBL1858048 CHEMBL1860781 CHEMBL1862345 CHEMBL1858520 CHEMBL1859242 CHEMBL1859836 CHEMBL1858824 CHEMBL1859997 CHEMBL1857867 CHEMBL1860321 CHEMBL1859735 CHEMBL1858759 CHEMBL1862498 CHEMBL1861602 CHEMBL1861096 CHEMBL1860834 CHEMBL1862557 CHEMBL1861899 CHEMBL1859574 CHEMBL1861542 CHEMBL1858390 CHEMBL1860868 CHEMBL1862432 CHEMBL1859477 CHEMBL1861336 CHEMBL1858530 CHEMBL1859398 CHEMBL1858375 CHEMBL1858033 CHEMBL1860279 CHEMBL1860584
494 . 1 17 18 0.17 O-N=C(-N)-c1:c:c:c:n:c:1-O-c1:c:c:c:c:c:1
#   query=CHEMBL582244 num hits=13 minimum score=0.80 
#  Using CHEMBL582244 CHEMBL565919 CHEMBL560295 CHEMBL559762 CHEMBL573226 CHEMBL576823 CHEMBL567203 CHEMBL576200 CHEMBL565486 CHEMBL577709 CHEMBL565257 CHEMBL466935 CHEMBL565269
495 . 1 17 18 0.15 s1:c:c(-c(:c:c):c:c):n:c:1-N-c1:c:c:c:c:c:1
#   query=CHEMBL1448464 num hits=100 minimum score=0.89 
#  Using CHEMBL1448464 CHEMBL1396311 CHEMBL1356955 CHEMBL1371142 CHEMBL1399961 CHEMBL1404326 CHEMBL1596239 CHEMBL1481590 CHEMBL1533309 CHEMBL1506689 CHEMBL1421089 CHEMBL1891956 CHEMBL1500715 CHEMBL1868713 CHEMBL1357632 CHEMBL1584208 CHEMBL1299492 CHEMBL1537923 CHEMBL1867618 CHEMBL1579090 CHEMBL1494646 CHEMBL1706694 CHEMBL1879831 CHEMBL1490354 CHEMBL1312102 CHEMBL1540820 CHEMBL1405510 CHEMBL1501252 CHEMBL1378786 CHEMBL1451313 CHEMBL1523046 CHEMBL1397153 CHEMBL1874718 CHEMBL1715659 CHEMBL1494857 CHEMBL1379089 CHEMBL1601687 CHEMBL1389647 CHEMBL1530456 CHEMBL578333 CHEMBL1505582 CHEMBL1707410 CHEMBL1878360 CHEMBL1394021 CHEMBL1299740 CHEMBL1528802 CHEMBL1308448 CHEMBL1446446 CHEMBL1340473 CHEMBL1304424 CHEMBL601160 CHEMBL1451615 CHEMBL1872787 CHEMBL1864776 CHEMBL1378407 CHEMBL1341031 CHEMBL1596958 CHEMBL1369488 CHEMBL1518231 CHEMBL1358971 CHEMBL1336621 CHEMBL1409445 CHEMBL1411730 CHEMBL1401831 CHEMBL1381303 CHEMBL1549835 CHEMBL1581248 CHEMBL1537671 CHEMBL399804 CHEMBL1447781 CHEMBL1573497 CHEMBL391718 CHEMBL1510388 CHEMBL1891995 CHEMBL1893936 CHEMBL1539230 CHEMBL1584113 CHEMBL1732199 CHEMBL1730519 CHEMBL1570523 CHEMBL1722437 CHEMBL239444 CHEMBL1508323 CHEMBL1527677 CHEMBL392941 CHEMBL1384970 CHEMBL1547028 CHEMBL1312174 CHEMBL1413822 CHEMBL399414 CHEMBL1643143 CHEMBL1718133 CHEMBL1877204 CHEMBL391716 CHEMBL1444465 CHEMBL441145 CHEMBL1728839 CHEMBL1504103 CHEMBL1606445 CHEMBL1602387
496 . 1 15 16 0.41 O=c1:n:c(:c2:n(-C-C):c(-N):n:c:2:n:1-C)=O
#   query=CHEMBL592032 num hits=10 minimum score=0.85 
#  Using CHEMBL592032 CHEMBL601083 CHEMBL589152 CHEMBL594460 CHEMBL583398 CHEMBL593767 CHEMBL592279 CHEMBL592039 CHEMBL601517 CHEMBL592040
497 . 1 18 18 0.15 O=C-C(-c1:c:c:c(-C#N):c:c:1-C#N)=C(-N-C)-N-C
#   query=CHEMBL131225 num hits=100 minimum score=0.80 
#  Using CHEMBL131225 CHEMBL131123 CHEMBL132286 CHEMBL339814 CHEMBL130917 CHEMBL130709 CHEMBL130618 CHEMBL130619 CHEMBL130566 CHEMBL132050 CHEMBL131421 CHEMBL335684 CHEMBL336582 CHEMBL131237 CHEMBL131075 CHEMBL131586 CHEMBL336393 CHEMBL335917 CHEMBL129928 CHEMBL337484 CHEMBL206791 CHEMBL1453482 CHEMBL1594361 CHEMBL132445 CHEMBL335956 CHEMBL1895883 CHEMBL1373482 CHEMBL131316 CHEMBL419970 CHEMBL336131 CHEMBL130675 CHEMBL1526040 CHEMBL1329347 CHEMBL1363888 CHEMBL1441161 CHEMBL1306898 CHEMBL1540394 CHEMBL1447150 CHEMBL1486812 CHEMBL132581 CHEMBL131897 CHEMBL1319738 CHEMBL340283 CHEMBL1567633 CHEMBL1452562 CHEMBL1721782 CHEMBL1318258 CHEMBL207066 CHEMBL1505253 CHEMBL337255 CHEMBL1370609 CHEMBL1613376 CHEMBL1568164 CHEMBL208285 CHEMBL1867036 CHEMBL1542464 CHEMBL131376 CHEMBL207573 CHEMBL1425037 CHEMBL130987 CHEMBL1441631 CHEMBL1582896 CHEMBL1305928 CHEMBL1565704 CHEMBL1567186 CHEMBL1401963 CHEMBL1487909 CHEMBL1604173 CHEMBL115846 CHEMBL117992 CHEMBL1707389 CHEMBL1713634 CHEMBL130448 CHEMBL175288 CHEMBL1353063 CHEMBL1413627 CHEMBL1607976 CHEMBL1497910 CHEMBL1348914 CHEMBL1387635 CHEMBL335687 CHEMBL1451496 CHEMBL1424496 CHEMBL1095926 CHEMBL1404845 CHEMBL1313736 CHEMBL1440635 CHEMBL208177 CHEMBL1556758 CHEMBL1893143 CHEMBL1375087 CHEMBL1609196 CHEMBL1557090 CHEMBL128822 CHEMBL1606151 CHEMBL1095925 CHEMBL1742381 CHEMBL1598886 CHEMBL1309112 CHEMBL131160
498 . 1 15 16 0.34 O=c1:n(-C):n:c(-c:c:c):c2:c:c:c:c:c:2:1
#   query=CHEMBL1333150 num hits=12 minimum score=0.81 
#  Using CHEMBL1333150 CHEMBL1386001 CHEMBL138145 CHEMBL141465 CHEMBL138405 CHEMBL1327779 CHEMBL335150 CHEMBL1905190 CHEMBL1412808 CHEMBL1318602 CHEMBL1422778 CHEMBL1342561
499 . 1 16 16 0.07 N(-C)(-C-C)-C(-C-O-C(-c1:c:c:c:c:c:1)=O)=O
#   query=CHEMBL572707 num hits=100 minimum score=0.89 
#  Using CHEMBL572707 CHEMBL572941 CHEMBL260805 CHEMBL447014 CHEMBL451435 CHEMBL1689265 CHEMBL446592 CHEMBL1689264 CHEMBL1159501 CHEMBL454341 CHEMBL1689263 CHEMBL1773610 CHEMBL248726 CHEMBL1669715 CHEMBL171315 CHEMBL503182 CHEMBL451090 CHEMBL1159644 CHEMBL471482 CHEMBL1255591 CHEMBL1797051 CHEMBL592361 CHEMBL566961 CHEMBL469441 CHEMBL353450 CHEMBL484037 CHEMBL563399 CHEMBL1289337 CHEMBL456082 CHEMBL500372 CHEMBL33027 CHEMBL539431 CHEMBL462244 CHEMBL82242 CHEMBL451224 CHEMBL447515 CHEMBL251766 CHEMBL32579 CHEMBL1097317 CHEMBL75546 CHEMBL560178 CHEMBL1553721 CHEMBL454576 CHEMBL1085941 CHEMBL575787 CHEMBL1642198 CHEMBL556883 CHEMBL234316 CHEMBL442686 CHEMBL496680 CHEMBL164861 CHEMBL1253516 CHEMBL250695 CHEMBL311088 CHEMBL400773 CHEMBL1325366 CHEMBL485261 CHEMBL1600723 CHEMBL1736884 CHEMBL84174 CHEMBL554178 CHEMBL553950 CHEMBL1159503 CHEMBL1774172 CHEMBL444468 CHEMBL452919 CHEMBL499824 CHEMBL551120 CHEMBL455758 CHEMBL1413586 CHEMBL183031 CHEMBL480855 CHEMBL233930 CHEMBL79790 CHEMBL18209 CHEMBL33244 CHEMBL483204 CHEMBL402947 CHEMBL165180 CHEMBL240528 CHEMBL1255584 CHEMBL1256611 CHEMBL540667 CHEMBL18415 CHEMBL361803 CHEMBL390639 CHEMBL18371 CHEMBL74898 CHEMBL182047 CHEMBL77553 CHEMBL309225 CHEMBL18609 CHEMBL18487 CHEMBL77966 CHEMBL1797050 CHEMBL1222354 CHEMBL19032 CHEMBL1098352 CHEMBL1642201 CHEMBL1642199
500 . 1 18 20 0.68 O-c1:c:c:c(-c2:o:c3:c:c:c:c:c:3:c(:c:2)=O):c:c:1
## Total: 500/379.3s (1.3/s) Complete: 496/259.3s (1.9/s) Incomplete: 0/0.0s Fail: 4 Kill: 0
#   query=CHEMBL270490 num hits=76 minimum score=0.80 
#  Using CHEMBL270490 CHEMBL272233 CHEMBL271990 CHEMBL272454 CHEMBL394765 CHEMBL403989 CHEMBL400402 CHEMBL403990 CHEMBL268825 CHEMBL271143 CHEMBL259248 CHEMBL230686 CHEMBL1206313 CHEMBL1627101 CHEMBL407350 CHEMBL443321 CHEMBL256101 CHEMBL230792 CHEMBL230793 CHEMBL230685 CHEMBL250213 CHEMBL436137 CHEMBL400403 CHEMBL397692 CHEMBL249820 CHEMBL399246 CHEMBL250214 CHEMBL218656 CHEMBL249821 CHEMBL218549 CHEMBL396205 CHEMBL230899 CHEMBL399268 CHEMBL230614 CHEMBL230718 CHEMBL230898 CHEMBL249819 CHEMBL230897 CHEMBL400303 CHEMBL250423 CHEMBL250019 CHEMBL250021 CHEMBL218102 CHEMBL231220 CHEMBL250218 CHEMBL250623 CHEMBL250821 CHEMBL230613 CHEMBL221431 CHEMBL230615 CHEMBL397936 CHEMBL250625 CHEMBL398845 CHEMBL231219 CHEMBL220798 CHEMBL231524 CHEMBL437004 CHEMBL230271 CHEMBL440963 CHEMBL376860 CHEMBL398279 CHEMBL217961 CHEMBL231235 CHEMBL221742 CHEMBL230820 CHEMBL220929 CHEMBL230720 CHEMBL221236 CHEMBL230719 CHEMBL230272 CHEMBL220931 CHEMBL375433 CHEMBL218386 CHEMBL231218 CHEMBL218317 CHEMBL221975
501 . 1 13 14 0.23 N-c1:n:c2:c:c:c(-c:c):c:c:2:n:n:1
#   query=CHEMBL1652182 num hits=9 minimum score=0.80 
#  Using CHEMBL1652182 CHEMBL512402 CHEMBL1652181 CHEMBL462842 CHEMBL463625 CHEMBL463426 CHEMBL450408 CHEMBL1652180 CHEMBL446499
502 . 1 19 21 0.27 O=C(-n1:n:c(-N):c2:c:c:c:c:c:1:2)-N-c1:c:c:c:c:c:1
#   query=CHEMBL559308 num hits=35 minimum score=0.80 
#  Using CHEMBL559308 CHEMBL549987 CHEMBL1645442 CHEMBL550524 CHEMBL561271 CHEMBL559800 CHEMBL540433 CHEMBL1645450 CHEMBL488856 CHEMBL1758 CHEMBL82372 CHEMBL455416 CHEMBL1645455 CHEMBL528548 CHEMBL455417 CHEMBL506 CHEMBL1645448 CHEMBL472698 CHEMBL455151 CHEMBL1645443 CHEMBL455391 CHEMBL556704 CHEMBL1645454 CHEMBL540210 CHEMBL557965 CHEMBL561991 CHEMBL569380 CHEMBL1645452 CHEMBL508468 CHEMBL1645453 CHEMBL38185 CHEMBL565579 CHEMBL102007 CHEMBL1645438 CHEMBL18768
503 . 1 17 18 0.24 O(-C)-c1:c:c2:c:c:c:n:c:2:c(-N-C-C-C-C):c:1
#   query=CHEMBL499036 num hits=18 minimum score=0.88 
#  Using CHEMBL62745 CHEMBL499036 CHEMBL497718 CHEMBL497450 CHEMBL65290 CHEMBL456643 CHEMBL302595 CHEMBL66311 CHEMBL449162 CHEMBL448187 CHEMBL417041 CHEMBL448287 CHEMBL447429 CHEMBL446788 CHEMBL450808 CHEMBL500978 CHEMBL501548 CHEMBL509856
504 . 1 23 24 0.74 N(-C-C1-O-C(-C)-C-C(-O)-C-1)-C(-C(-O)-C1(-O-C)-O-C(-C)-C-C-C-1)=O
#   query=CHEMBL209253 num hits=100 minimum score=0.83 
#  Using CHEMBL209253 CHEMBL379817 CHEMBL210204 CHEMBL592933 CHEMBL592966 CHEMBL593182 CHEMBL596200 CHEMBL1796863 CHEMBL596189 CHEMBL426326 CHEMBL376961 CHEMBL1077758 CHEMBL595523 CHEMBL380285 CHEMBL1077974 CHEMBL1077973 CHEMBL595739 CHEMBL1796864 CHEMBL208753 CHEMBL238186 CHEMBL1796880 CHEMBL1077656 CHEMBL56660 CHEMBL238185 CHEMBL372331 CHEMBL209010 CHEMBL204906 CHEMBL391948 CHEMBL1797137 CHEMBL611615 CHEMBL1077770 CHEMBL1795842 CHEMBL1795845 CHEMBL1795844 CHEMBL1795843 CHEMBL54358 CHEMBL1078172 CHEMBL294661 CHEMBL379525 CHEMBL1796861 CHEMBL1078171 CHEMBL202579 CHEMBL480497 CHEMBL55971 CHEMBL204023 CHEMBL381707 CHEMBL1797138 CHEMBL1797301 CHEMBL210886 CHEMBL210647 CHEMBL1796867 CHEMBL202346 CHEMBL1077972 CHEMBL1795841 CHEMBL440597 CHEMBL508934 CHEMBL210757 CHEMBL494247 CHEMBL202392 CHEMBL448050 CHEMBL394202 CHEMBL455527 CHEMBL370802 CHEMBL611923 CHEMBL1078508 CHEMBL1795840 CHEMBL464703 CHEMBL503032 CHEMBL55980 CHEMBL320364 CHEMBL372991 CHEMBL211369 CHEMBL499479 CHEMBL104294 CHEMBL454495 CHEMBL596062 CHEMBL236943 CHEMBL55086 CHEMBL509269 CHEMBL211684 CHEMBL437113 CHEMBL1077637 CHEMBL276298 CHEMBL298623 CHEMBL447903 CHEMBL204314 CHEMBL445145 CHEMBL266607 CHEMBL323157 CHEMBL1077652 CHEMBL238397 CHEMBL1078845 CHEMBL1797009 CHEMBL594346 CHEMBL1631519 CHEMBL301200 CHEMBL56615 CHEMBL465598 CHEMBL1710708 CHEMBL1078637
505 F -1 -1 -1 30.00 -
#   query=CHEMBL1581160 num hits=2 minimum score=0.89 
#  Using CHEMBL1581160 CHEMBL1413211
506 . 1 23 25 0.27 s1:c:c:c:c:1-C(-N1-C-C-N(-c2:c:c:c(-N(-O)=O):c:c:2-F)-C-C-1)=O
#   query=CHEMBL530285 num hits=100 minimum score=0.96 
#  Using CHEMBL530285 CHEMBL548518 CHEMBL1783656 CHEMBL534830 CHEMBL1782492 CHEMBL1783660 CHEMBL1783662 CHEMBL1783664 CHEMBL1783665 CHEMBL1783661 CHEMBL1782465 CHEMBL1782457 CHEMBL1783663 CHEMBL1783667 CHEMBL1782493 CHEMBL1782462 CHEMBL1782463 CHEMBL1782482 CHEMBL1783288 CHEMBL1782489 CHEMBL1783658 CHEMBL1783657 CHEMBL1782487 CHEMBL1782464 CHEMBL1782458 CHEMBL1399028 CHEMBL1782490 CHEMBL1782459 CHEMBL1782486 CHEMBL1783197 CHEMBL1782473 CHEMBL1782475 CHEMBL1782491 CHEMBL1782471 CHEMBL1782474 CHEMBL1782460 CHEMBL1782488 CHEMBL1433 CHEMBL236463 CHEMBL1200567 CHEMBL1200683 CHEMBL1782472 CHEMBL1783666 CHEMBL1783659 CHEMBL1782484 CHEMBL242074 CHEMBL1782468 CHEMBL1782466 CHEMBL1782467 CHEMBL1782461 CHEMBL532969 CHEMBL1782477 CHEMBL1782456 CHEMBL249837 CHEMBL1782476 CHEMBL1782470 CHEMBL1783291 CHEMBL1689772 CHEMBL1783290 CHEMBL236665 CHEMBL1783296 CHEMBL1783289 CHEMBL1783295 CHEMBL236878 CHEMBL1440 CHEMBL1783294 CHEMBL1783292 CHEMBL1783293 CHEMBL1782469 CHEMBL1591 CHEMBL1782483 CHEMBL1689749 CHEMBL376140 CHEMBL242073 CHEMBL1689751 CHEMBL1441971 CHEMBL1783300 CHEMBL1689776 CHEMBL1783297 CHEMBL1237124 CHEMBL1517 CHEMBL1200917 CHEMBL1783298 CHEMBL1783655 CHEMBL1326554 CHEMBL1782478 CHEMBL1689750 CHEMBL1782480 CHEMBL244587 CHEMBL1782479 CHEMBL1782485 CHEMBL1783299 CHEMBL1689756 CHEMBL395562 CHEMBL1354256 CHEMBL1782481 CHEMBL1689754 CHEMBL1689755 CHEMBL1201205 CHEMBL243975
507 F -1 -1 -1 30.00 -
#   query=CHEMBL570696 num hits=25 minimum score=0.80 
#  Using CHEMBL570696 CHEMBL572040 CHEMBL571566 CHEMBL572227 CHEMBL571798 CHEMBL572250 CHEMBL571351 CHEMBL572226 CHEMBL576481 CHEMBL572039 CHEMBL579027 CHEMBL571393 CHEMBL569809 CHEMBL571349 CHEMBL583902 CHEMBL569576 CHEMBL569358 CHEMBL569560 CHEMBL583685 CHEMBL571392 CHEMBL572190 CHEMBL572022 CHEMBL571841 CHEMBL571568 CHEMBL571567
508 . 1 28 31 2.38 F-c1:c:c(-F):c(-O-c2:c:c:c:c:c:2):n:c:1-O-c1:c:c:c:c(-c2:c:c:c:c:c:2):c:1
#   query=CHEMBL1887382 num hits=17 minimum score=0.80 
#  Using CHEMBL1887382 CHEMBL1412608 CHEMBL1483174 CHEMBL1877740 CHEMBL1489537 CHEMBL1309133 CHEMBL1467502 CHEMBL1557992 CHEMBL1447056 CHEMBL1428356 CHEMBL1894332 CHEMBL1903464 CHEMBL1427705 CHEMBL1897538 CHEMBL406680 CHEMBL1440433 CHEMBL1421777
509 . 1 18 18 0.24 N(-C-C-N-C(-c1:c:c:c:c:c:1)=O)-C(-C-C-C=O)=O
#   query=CHEMBL1834725 num hits=11 minimum score=0.94 
#  Using CHEMBL1834725 CHEMBL1834729 CHEMBL1834664 CHEMBL1834727 CHEMBL1834726 CHEMBL1834722 CHEMBL1834728 CHEMBL1834724 CHEMBL1834730 CHEMBL1834723 CHEMBL1834731
510 . 1 25 28 0.92 [Se]1:n:n:c2-C(-C(-c3:c:c:c:c:c:3)-C-C(-c3:c:c:c:c:c:3)=O)-C-C-C-c:1:2
#   query=CHEMBL282327 num hits=4 minimum score=0.82 
#  Using CHEMBL282327 CHEMBL282998 CHEMBL287273 CHEMBL444036
511 . 1 26 27 0.30 N(-C(-C(-N-C)-C)=O)-C(-C-c1:c:c:c(-c2:c:c:c:c:c:2-O-C):c:c:1)-C(-O)=O
#   query=CHEMBL531245 num hits=14 minimum score=0.82 
#  Using CHEMBL531245 CHEMBL530009 CHEMBL534615 CHEMBL548344 CHEMBL536828 CHEMBL530232 CHEMBL546645 CHEMBL580889 CHEMBL526404 CHEMBL529497 CHEMBL533418 CHEMBL532206 CHEMBL535461 CHEMBL534272
512 . 1 31 31 0.88 O=C(-N-C1-C-C-C(-C-C-N(-C-C)-C-C-c:c:c:c(-C#N):c)-C-C-1)-C=C-c(:c):c:c:c:c
#   query=CHEMBL417820 num hits=100 minimum score=0.80 
#  Using CHEMBL417820 CHEMBL18093 CHEMBL17528 CHEMBL17778 CHEMBL418552 CHEMBL18000 CHEMBL277826 CHEMBL18141 CHEMBL17392 CHEMBL17719 CHEMBL17418 CHEMBL273798 CHEMBL277068 CHEMBL429054 CHEMBL17463 CHEMBL18005 CHEMBL18421 CHEMBL278271 CHEMBL275382 CHEMBL18248 CHEMBL278653 CHEMBL18242 CHEMBL17899 CHEMBL18257 CHEMBL18232 CHEMBL17865 CHEMBL18206 CHEMBL278177 CHEMBL17941 CHEMBL275651 CHEMBL17677 CHEMBL17640 CHEMBL18698 CHEMBL171530 CHEMBL1828713 CHEMBL274287 CHEMBL1828631 CHEMBL277065 CHEMBL418730 CHEMBL1828712 CHEMBL1831232 CHEMBL1828714 CHEMBL1828725 CHEMBL1828739 CHEMBL1828734 CHEMBL1828729 CHEMBL395432 CHEMBL18245 CHEMBL1828723 CHEMBL1831231 CHEMBL211707 CHEMBL277516 CHEMBL1828724 CHEMBL20035 CHEMBL1828732 CHEMBL1831233 CHEMBL110368 CHEMBL161333 CHEMBL276769 CHEMBL1828726 CHEMBL323388 CHEMBL1828738 CHEMBL418000 CHEMBL1828716 CHEMBL1828733 CHEMBL1831235 CHEMBL232084 CHEMBL159543 CHEMBL163321 CHEMBL1895797 CHEMBL1828719 CHEMBL1828735 CHEMBL1828676 CHEMBL171456 CHEMBL1828909 CHEMBL274749 CHEMBL306486 CHEMBL1881452 CHEMBL71254 CHEMBL423598 CHEMBL234787 CHEMBL393434 CHEMBL231676 CHEMBL18398 CHEMBL1828717 CHEMBL299994 CHEMBL1828715 CHEMBL1306906 CHEMBL352376 CHEMBL111070 CHEMBL398010 CHEMBL1726993 CHEMBL1828906 CHEMBL159745 CHEMBL436036 CHEMBL444283 CHEMBL172334 CHEMBL233925 CHEMBL431082 CHEMBL1828718
513 . 1 18 20 0.59 n1(-C-c2:c:c:c:c:c:2):c2:c:c:c:c:c:2:n:c:1-C-C
#   query=CHEMBL1271155 num hits=100 minimum score=0.87 
#  Using CHEMBL1271155 CHEMBL182517 CHEMBL561048 CHEMBL479131 CHEMBL455102 CHEMBL564362 CHEMBL556682 CHEMBL220418 CHEMBL562301 CHEMBL458480 CHEMBL463256 CHEMBL1081328 CHEMBL452130 CHEMBL9323 CHEMBL608410 CHEMBL549408 CHEMBL454853 CHEMBL463947 CHEMBL510170 CHEMBL551582 CHEMBL563192 CHEMBL463453 CHEMBL561905 CHEMBL465772 CHEMBL411385 CHEMBL254051 CHEMBL252667 CHEMBL517073 CHEMBL459258 CHEMBL9249 CHEMBL451709 CHEMBL1870857 CHEMBL480281 CHEMBL599166 CHEMBL1088513 CHEMBL484429 CHEMBL77703 CHEMBL9353 CHEMBL1550043 CHEMBL53439 CHEMBL1224711 CHEMBL507611 CHEMBL53757 CHEMBL53664 CHEMBL207954 CHEMBL53343 CHEMBL1802147 CHEMBL1269826 CHEMBL253151 CHEMBL54105 CHEMBL454070 CHEMBL1269161 CHEMBL1271363 CHEMBL1271364 CHEMBL426154 CHEMBL463745 CHEMBL1224712 CHEMBL453812 CHEMBL443717 CHEMBL1802144 CHEMBL506959 CHEMBL1224714 CHEMBL227611 CHEMBL468316 CHEMBL470267 CHEMBL1224713 CHEMBL252704 CHEMBL1224645 CHEMBL444171 CHEMBL484640 CHEMBL1685067 CHEMBL425092 CHEMBL241571 CHEMBL1224646 CHEMBL253249 CHEMBL1224647 CHEMBL468320 CHEMBL511418 CHEMBL448135 CHEMBL253946 CHEMBL464952 CHEMBL385279 CHEMBL468318 CHEMBL219387 CHEMBL219134 CHEMBL216596 CHEMBL252252 CHEMBL467247 CHEMBL219577 CHEMBL482235 CHEMBL467038 CHEMBL519632 CHEMBL254729 CHEMBL468285 CHEMBL482234 CHEMBL483206 CHEMBL467037 CHEMBL216279 CHEMBL216334 CHEMBL238481
514 . 1 18 20 0.89 O1-c2:c:c(-O):c:c:c:2-C(-C-C-1-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1836893 num hits=100 minimum score=0.81 
#  Using CHEMBL1836893 CHEMBL1836885 CHEMBL1836883 CHEMBL1836890 CHEMBL1836891 CHEMBL1836892 CHEMBL1836886 CHEMBL1836887 CHEMBL1836879 CHEMBL1836889 CHEMBL1836894 CHEMBL1837075 CHEMBL1836888 CHEMBL1836896 CHEMBL1836895 CHEMBL1836881 CHEMBL1836880 CHEMBL1837065 CHEMBL1760437 CHEMBL1837066 CHEMBL1837064 CHEMBL1837071 CHEMBL1837072 CHEMBL1837070 CHEMBL1760434 CHEMBL1760441 CHEMBL1837068 CHEMBL1836884 CHEMBL1837067 CHEMBL1836882 CHEMBL1837074 CHEMBL1837073 CHEMBL1837063 CHEMBL1760438 CHEMBL1760442 CHEMBL1760439 CHEMBL1837069 CHEMBL1760440 CHEMBL1760443 CHEMBL1760445 CHEMBL1760444 CHEMBL1269159 CHEMBL373146 CHEMBL510163 CHEMBL365393 CHEMBL453077 CHEMBL454359 CHEMBL455592 CHEMBL514758 CHEMBL519254 CHEMBL507712 CHEMBL1760583 CHEMBL368421 CHEMBL368522 CHEMBL337754 CHEMBL268814 CHEMBL409046 CHEMBL413230 CHEMBL454044 CHEMBL385985 CHEMBL411973 CHEMBL1681929 CHEMBL170399 CHEMBL454875 CHEMBL487840 CHEMBL607342 CHEMBL384837 CHEMBL367962 CHEMBL1159554 CHEMBL306155 CHEMBL454618 CHEMBL454360 CHEMBL461947 CHEMBL487647 CHEMBL519416 CHEMBL520872 CHEMBL520557 CHEMBL610800 CHEMBL1187494 CHEMBL453076 CHEMBL26708 CHEMBL27927 CHEMBL28116 CHEMBL27488 CHEMBL54633 CHEMBL59475 CHEMBL172493 CHEMBL173749 CHEMBL222647 CHEMBL222597 CHEMBL282107 CHEMBL282518 CHEMBL367497 CHEMBL426750 CHEMBL435898 CHEMBL446399 CHEMBL466993 CHEMBL477579 CHEMBL607286 CHEMBL280649
515 . 1 5 4 0.06 c(-C):c:c:c
#   query=CHEMBL589940 num hits=3 minimum score=0.82 
#  Using CHEMBL589940 CHEMBL1442742 CHEMBL530900
516 . 1 25 26 0.20 S=C(-N-c1:c:c:c:c:c:1-Cl)-N-C(-N-C(-c1:c:c:c:c:c:1)=O)-C(-Cl)(-Cl)-Cl
#   query=CHEMBL222006 num hits=23 minimum score=0.82 
#  Using CHEMBL222006 CHEMBL221287 CHEMBL218171 CHEMBL415656 CHEMBL221735 CHEMBL220902 CHEMBL221863 CHEMBL374662 CHEMBL221448 CHEMBL221862 CHEMBL221496 CHEMBL220956 CHEMBL220925 CHEMBL218489 CHEMBL221864 CHEMBL220903 CHEMBL221554 CHEMBL221603 CHEMBL220601 CHEMBL221788 CHEMBL220653 CHEMBL374518 CHEMBL220973
517 . 1 26 29 4.77 O=c1:n:c2:c:c:c:c:c:2:c:c:1-c1:n:c2:c:c:c(-C-N(-C-C)-C-C):c:c:2:c:1
#   query=CHEMBL1332380 num hits=3 minimum score=0.93 
#  Using CHEMBL1332380 CHEMBL1897845 CHEMBL1322825
518 . 1 27 30 0.98 N1(-C-C(-N-c2:c:c:c:c(-O-C):c:2)=O)-C2-C-C(-O)(-c3:c:c:c:n:c:3)-C-C-1-C-C-2
#   query=CHEMBL1881076 num hits=100 minimum score=0.87 
#  Using CHEMBL1881076 CHEMBL1349754 CHEMBL1327372 CHEMBL1890945 CHEMBL1340903 CHEMBL1348286 CHEMBL1367561 CHEMBL1488224 CHEMBL1468033 CHEMBL1472650 CHEMBL1451688 CHEMBL1869455 CHEMBL1438161 CHEMBL1430538 CHEMBL1309650 CHEMBL1896772 CHEMBL1468213 CHEMBL1466548 CHEMBL1557366 CHEMBL1388528 CHEMBL1884936 CHEMBL1555775 CHEMBL1534725 CHEMBL1880623 CHEMBL1727879 CHEMBL1494232 CHEMBL1411628 CHEMBL1468399 CHEMBL1428406 CHEMBL1406149 CHEMBL1579452 CHEMBL1328512 CHEMBL1717067 CHEMBL1727174 CHEMBL1426605 CHEMBL1735950 CHEMBL1472637 CHEMBL1516507 CHEMBL1703411 CHEMBL1555999 CHEMBL1598995 CHEMBL1377975 CHEMBL1870482 CHEMBL1391697 CHEMBL1890939 CHEMBL1510141 CHEMBL1460659 CHEMBL1542071 CHEMBL1880733 CHEMBL1560456 CHEMBL1445462 CHEMBL1504091 CHEMBL1562875 CHEMBL1381583 CHEMBL1488004 CHEMBL1518135 CHEMBL1467186 CHEMBL1313568 CHEMBL1576137 CHEMBL1344364 CHEMBL1722183 CHEMBL1560668 CHEMBL1721832 CHEMBL1564006 CHEMBL1732241 CHEMBL1423750 CHEMBL1463762 CHEMBL1402364 CHEMBL1303073 CHEMBL1898133 CHEMBL1865005 CHEMBL1542009 CHEMBL1698526 CHEMBL1606720 CHEMBL239684 CHEMBL534971 CHEMBL1377962 CHEMBL1560309 CHEMBL1585383 CHEMBL1533264 CHEMBL1410867 CHEMBL1426279 CHEMBL1470214 CHEMBL1349194 CHEMBL1602542 CHEMBL607341 CHEMBL607342 CHEMBL607286 CHEMBL506768 CHEMBL1322122 CHEMBL373146 CHEMBL508498 CHEMBL607340 CHEMBL1077164 CHEMBL455807 CHEMBL385316 CHEMBL293183 CHEMBL610538 CHEMBL582857 CHEMBL1779408
519 . 1 6 6 0.10 c1:c:c:c:c:c:1
#   query=CHEMBL269539 num hits=100 minimum score=0.84 
#  Using CHEMBL269539 CHEMBL268226 CHEMBL8308 CHEMBL266959 CHEMBL8509 CHEMBL8437 CHEMBL7947 CHEMBL268655 CHEMBL262447 CHEMBL269611 CHEMBL8206 CHEMBL8046 CHEMBL266098 CHEMBL8433 CHEMBL8503 CHEMBL8368 CHEMBL328721 CHEMBL266533 CHEMBL8242 CHEMBL8581 CHEMBL330582 CHEMBL267462 CHEMBL266068 CHEMBL351494 CHEMBL161309 CHEMBL268835 CHEMBL8251 CHEMBL8506 CHEMBL266806 CHEMBL8382 CHEMBL266690 CHEMBL8645 CHEMBL110753 CHEMBL504373 CHEMBL510163 CHEMBL416779 CHEMBL268814 CHEMBL409046 CHEMBL413230 CHEMBL454044 CHEMBL385985 CHEMBL411973 CHEMBL607342 CHEMBL27024 CHEMBL282565 CHEMBL416192 CHEMBL499593 CHEMBL1376757 CHEMBL416515 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL139453 CHEMBL292396 CHEMBL394317 CHEMBL394318 CHEMBL407914 CHEMBL452819 CHEMBL459041 CHEMBL1195243 CHEMBL409210 CHEMBL406900 CHEMBL504478 CHEMBL240194 CHEMBL507246 CHEMBL608550
520 . 1 5 4 0.09 c(-C):c:c:c
#   query=CHEMBL537627 num hits=35 minimum score=0.80 
#  Using CHEMBL537627 CHEMBL536720 CHEMBL558809 CHEMBL556602 CHEMBL556776 CHEMBL541889 CHEMBL161868 CHEMBL351012 CHEMBL558377 CHEMBL539844 CHEMBL557388 CHEMBL558981 CHEMBL346072 CHEMBL351194 CHEMBL162253 CHEMBL557371 CHEMBL159038 CHEMBL350716 CHEMBL162246 CHEMBL348857 CHEMBL162242 CHEMBL161625 CHEMBL161867 CHEMBL162755 CHEMBL161845 CHEMBL536035 CHEMBL345840 CHEMBL349489 CHEMBL351694 CHEMBL351723 CHEMBL161767 CHEMBL158382 CHEMBL345859 CHEMBL537404 CHEMBL1699472
521 . 1 18 20 0.26 s1:n(-c2:c:c:c:c:c:2):c(-c2:c:c:c:c:c:2):n:c:1=N
#   query=CHEMBL1429147 num hits=10 minimum score=0.80 
#  Using CHEMBL1429147 CHEMBL1894121 CHEMBL1718214 CHEMBL1441590 CHEMBL1320886 CHEMBL1478249 CHEMBL1585409 CHEMBL1506511 CHEMBL1321582 CHEMBL1711684
522 . 1 17 18 0.13 o1:n:c(-c2:c:c:c:c:c:2):n:c:1-C-N(-C-C)-C-C
#   query=CHEMBL249944 num hits=37 minimum score=0.81 
#  Using CHEMBL249944 CHEMBL401111 CHEMBL399287 CHEMBL249140 CHEMBL442802 CHEMBL400471 CHEMBL248744 CHEMBL401112 CHEMBL249530 CHEMBL400765 CHEMBL399087 CHEMBL249531 CHEMBL204054 CHEMBL249735 CHEMBL398647 CHEMBL248937 CHEMBL249532 CHEMBL399234 CHEMBL400520 CHEMBL249734 CHEMBL399086 CHEMBL248938 CHEMBL249942 CHEMBL401312 CHEMBL400470 CHEMBL599294 CHEMBL249736 CHEMBL1643465 CHEMBL249334 CHEMBL445671 CHEMBL401303 CHEMBL401377 CHEMBL403350 CHEMBL248537 CHEMBL249947 CHEMBL250145 CHEMBL404208
523 . 1 19 20 0.29 N(-c1:n2:n:c:c:c:2:n:c(-c:c:c:c):c:1)-C-c(:c):c:c
#   query=CHEMBL606731 num hits=100 minimum score=0.87 
#  Using CHEMBL606731 CHEMBL606786 CHEMBL606787 CHEMBL606945 CHEMBL607007 CHEMBL606839 CHEMBL606729 CHEMBL606788 CHEMBL606789 CHEMBL606894 CHEMBL145570 CHEMBL606842 CHEMBL607003 CHEMBL606667 CHEMBL606730 CHEMBL341773 CHEMBL142227 CHEMBL606840 CHEMBL358062 CHEMBL606893 CHEMBL606732 CHEMBL607004 CHEMBL436470 CHEMBL606841 CHEMBL144997 CHEMBL607005 CHEMBL344301 CHEMBL606892 CHEMBL107207 CHEMBL607059 CHEMBL143170 CHEMBL320306 CHEMBL607060 CHEMBL606943 CHEMBL222647 CHEMBL1223831 CHEMBL606843 CHEMBL610002 CHEMBL499537 CHEMBL470303 CHEMBL499925 CHEMBL263464 CHEMBL268828 CHEMBL386533 CHEMBL386790 CHEMBL412043 CHEMBL406741 CHEMBL437228 CHEMBL437993 CHEMBL441178 CHEMBL438458 CHEMBL454725 CHEMBL505509 CHEMBL505204 CHEMBL413400 CHEMBL410583 CHEMBL506038 CHEMBL406712 CHEMBL437218 CHEMBL267903 CHEMBL410207 CHEMBL408067 CHEMBL410753 CHEMBL409601 CHEMBL265062 CHEMBL264468 CHEMBL506486 CHEMBL406052 CHEMBL415819 CHEMBL525576 CHEMBL405659 CHEMBL499234 CHEMBL439115 CHEMBL405809 CHEMBL413836 CHEMBL408555 CHEMBL405768 CHEMBL411840 CHEMBL373146 CHEMBL509289 CHEMBL553154 CHEMBL607341 CHEMBL222762 CHEMBL385316 CHEMBL1223832 CHEMBL221421 CHEMBL293183 CHEMBL610538 CHEMBL606942 CHEMBL177194 CHEMBL1223890 CHEMBL1223773 CHEMBL1223833 CHEMBL607167 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL268814 CHEMBL374959
524 . 1 8 7 0.16 N(-C-C)-C(-C)-C-C-C
#   query=CHEMBL1307747 num hits=4 minimum score=0.90 
#  Using CHEMBL1307747 CHEMBL1338628 CHEMBL1505765 CHEMBL1707815
525 . 1 26 26 0.08 N(-C(-C-O-C(-c1:n:c(-C(-O-C-C(-N-C(-C)-C)=O)=O):c:c:c:1)=O)=O)-C(-C)-C
## Total: 525/454.4s (1.2/s) Complete: 519/274.4s (1.9/s) Incomplete: 0/0.0s Fail: 6 Kill: 0
#   query=CHEMBL1458545 num hits=27 minimum score=0.80 
#  Using CHEMBL1458545 CHEMBL1580074 CHEMBL1429174 CHEMBL1700514 CHEMBL1492112 CHEMBL1475528 CHEMBL1426515 CHEMBL1313131 CHEMBL1439898 CHEMBL1419665 CHEMBL1392794 CHEMBL1587751 CHEMBL1312467 CHEMBL1489252 CHEMBL1531615 CHEMBL1600694 CHEMBL1465210 CHEMBL1405710 CHEMBL1562410 CHEMBL1522091 CHEMBL1707761 CHEMBL567132 CHEMBL1420321 CHEMBL1305526 CHEMBL1309562 CHEMBL1320425 CHEMBL1424953
526 . 1 17 19 0.28 s1:c2:n:c:n:c(-N-C):c:2:c:c:1-c1:c:c:c:c:c:1
#   query=CHEMBL1094781 num hits=5 minimum score=0.80 
#  Using CHEMBL1094781 CHEMBL1096069 CHEMBL1094780 CHEMBL1097008 CHEMBL1094779
527 . 1 17 16 0.01 O(-C=C-C(-O-C)=O)-C(-C#C-C(-O-C)=O)-C-C-C
#   query=CHEMBL326858 num hits=8 minimum score=0.80 
#  Using CHEMBL326858 CHEMBL322729 CHEMBL324431 CHEMBL108933 CHEMBL323270 CHEMBL432779 CHEMBL109168 CHEMBL321215
528 . 1 19 20 0.11 O=C(-N-C-C)-C1-N(-C=N-C-c2:c:c:c:c:c:2)-C-C-C-1
#   query=CHEMBL1277506 num hits=16 minimum score=0.81 
#  Using CHEMBL1277506 CHEMBL1277504 CHEMBL1277413 CHEMBL1277321 CHEMBL1277414 CHEMBL1277322 CHEMBL1277599 CHEMBL1277600 CHEMBL1277598 CHEMBL1277505 CHEMBL1277415 CHEMBL1277691 CHEMBL1277692 CHEMBL1277320 CHEMBL456245 CHEMBL1277690
529 . 1 21 21 0.16 S=C(-N-C1-O-C(-C)-C(-O)-C(-O)-C-1-O)-N-N=C-c(:c:c):c:c
#   query=CHEMBL1335683 num hits=2 minimum score=0.99 
#  Using CHEMBL1335683 CHEMBL1339764
530 . 1 25 28 0.61 O-c1:n:c2:c:c:c:c:c:2:n:c:1-C(-N-c1:c:c:c:c:c:1)-c1:c:c:c:c:c:1
#   query=CHEMBL1257467 num hits=100 minimum score=0.94 
#  Using CHEMBL1257467 CHEMBL1258404 CHEMBL1258508 CHEMBL1258860 CHEMBL1257243 CHEMBL1258510 CHEMBL1257468 CHEMBL1258631 CHEMBL1257363 CHEMBL1587398 CHEMBL1514198 CHEMBL1258400 CHEMBL1258513 CHEMBL1257242 CHEMBL1521429 CHEMBL1257365 CHEMBL1257237 CHEMBL1257470 CHEMBL1258740 CHEMBL1258735 CHEMBL1258062 CHEMBL1608545 CHEMBL1257589 CHEMBL1258178 CHEMBL1258509 CHEMBL1258630 CHEMBL1882465 CHEMBL1534460 CHEMBL1257949 CHEMBL1258291 CHEMBL1257590 CHEMBL1258624 CHEMBL1258968 CHEMBL1257593 CHEMBL1258974 CHEMBL1258971 CHEMBL1471726 CHEMBL1258511 CHEMBL1257592 CHEMBL1257711 CHEMBL1258402 CHEMBL1258859 CHEMBL1257361 CHEMBL1258733 CHEMBL1258627 CHEMBL1257838 CHEMBL1257240 CHEMBL1257948 CHEMBL1257238 CHEMBL1257708 CHEMBL1257709 CHEMBL1258405 CHEMBL1257834 CHEMBL1257715 CHEMBL1258853 CHEMBL1258626 CHEMBL1258290 CHEMBL1257833 CHEMBL1258058 CHEMBL1257364 CHEMBL1878971 CHEMBL1258857 CHEMBL1257596 CHEMBL1258175 CHEMBL1258854 CHEMBL1327225 CHEMBL1258629 CHEMBL1258737 CHEMBL1434339 CHEMBL1258403 CHEMBL1257710 CHEMBL1257837 CHEMBL1257946 CHEMBL1258975 CHEMBL1257713 CHEMBL1258734 CHEMBL1258973 CHEMBL1257239 CHEMBL1257471 CHEMBL1257591 CHEMBL1258060 CHEMBL1258625 CHEMBL1257594 CHEMBL1257360 CHEMBL1258628 CHEMBL1258063 CHEMBL1257831 CHEMBL1258179 CHEMBL1257951 CHEMBL1318980 CHEMBL1258969 CHEMBL1258289 CHEMBL1380617 CHEMBL1258855 CHEMBL1257362 CHEMBL1302332 CHEMBL1258288 CHEMBL1257472 CHEMBL1257473 CHEMBL1257236
531 . 1 23 25 3.10 S(-C)-c1:n:c2-O-C(-N(-C(-C)=O)-c3:c:c:c:c:c:3-c:2:n:n:1)-c:c:c
#   query=CHEMBL450208 num hits=100 minimum score=0.82 
#  Using CHEMBL450208 CHEMBL355505 CHEMBL519779 CHEMBL481995 CHEMBL517530 CHEMBL517544 CHEMBL479636 CHEMBL479267 CHEMBL480057 CHEMBL480630 CHEMBL520742 CHEMBL503866 CHEMBL114446 CHEMBL480417 CHEMBL480058 CHEMBL481407 CHEMBL480056 CHEMBL482000 CHEMBL480826 CHEMBL479846 CHEMBL442591 CHEMBL166848 CHEMBL481406 CHEMBL479845 CHEMBL517069 CHEMBL479847 CHEMBL520925 CHEMBL480825 CHEMBL481230 CHEMBL516601 CHEMBL481222 CHEMBL521255 CHEMBL482192 CHEMBL521248 CHEMBL480646 CHEMBL521422 CHEMBL480455 CHEMBL481402 CHEMBL481231 CHEMBL355572 CHEMBL109332 CHEMBL168955 CHEMBL521262 CHEMBL168862 CHEMBL101917 CHEMBL355347 CHEMBL452664 CHEMBL424359 CHEMBL166447 CHEMBL480813 CHEMBL355353 CHEMBL165464 CHEMBL445843 CHEMBL168319 CHEMBL481223 CHEMBL128462 CHEMBL480617 CHEMBL480814 CHEMBL481595 CHEMBL166611 CHEMBL127633 CHEMBL123733 CHEMBL480250 CHEMBL541988 CHEMBL443808 CHEMBL349065 CHEMBL339743 CHEMBL166650 CHEMBL480815 CHEMBL440160 CHEMBL516758 CHEMBL481008 CHEMBL43577 CHEMBL479840 CHEMBL169851 CHEMBL519924 CHEMBL481605 CHEMBL100651 CHEMBL109428 CHEMBL354289 CHEMBL480221 CHEMBL481606 CHEMBL324952 CHEMBL480031 CHEMBL122744 CHEMBL128938 CHEMBL166503 CHEMBL128706 CHEMBL480032 CHEMBL168835 CHEMBL480822 CHEMBL481423 CHEMBL109355 CHEMBL290664 CHEMBL481612 CHEMBL323970 CHEMBL116911 CHEMBL443277 CHEMBL31639 CHEMBL419223
532 . 1 18 20 0.58 N(-c1:c:c:c:c:c:1)-c1:c2:c:c:c:c:c:2:n:c:c:1-C
#   query=CHEMBL322008 num hits=12 minimum score=0.84 
#  Using CHEMBL322008 CHEMBL1183872 CHEMBL316548 CHEMBL409886 CHEMBL1185366 CHEMBL105003 CHEMBL104672 CHEMBL104855 CHEMBL104619 CHEMBL538349 CHEMBL1189392 CHEMBL105169
533 . 1 19 21 0.24 s1:c:c:n2:c:c(-c3:c:c:c(-C=N-N-C):c:c:3):n(-C):c:1:2
#   query=CHEMBL479058 num hits=46 minimum score=0.80 
#  Using CHEMBL479058 CHEMBL477817 CHEMBL476149 CHEMBL475918 CHEMBL477404 CHEMBL477405 CHEMBL477173 CHEMBL513913 CHEMBL517677 CHEMBL477818 CHEMBL514041 CHEMBL476150 CHEMBL477617 CHEMBL476127 CHEMBL514356 CHEMBL515166 CHEMBL515456 CHEMBL475919 CHEMBL479057 CHEMBL476134 CHEMBL403187 CHEMBL401611 CHEMBL409155 CHEMBL401702 CHEMBL256740 CHEMBL257819 CHEMBL256533 CHEMBL256535 CHEMBL257818 CHEMBL256318 CHEMBL480838 CHEMBL471795 CHEMBL256317 CHEMBL258382 CHEMBL476746 CHEMBL409274 CHEMBL253755 CHEMBL402818 CHEMBL256739 CHEMBL480641 CHEMBL518942 CHEMBL480839 CHEMBL480222 CHEMBL255238 CHEMBL439413 CHEMBL480223
534 . 1 20 21 0.45 s1:c2:n:c:c(-C#N):c(-N-c(:c:c):c:c:c:c):c:2:c:c:1-C
#   query=CHEMBL264911 num hits=100 minimum score=0.82 
#  Using CHEMBL264911 CHEMBL504125 CHEMBL1802363 CHEMBL1802362 CHEMBL225583 CHEMBL450165 CHEMBL503792 CHEMBL507125 CHEMBL375273 CHEMBL447123 CHEMBL525272 CHEMBL503599 CHEMBL509594 CHEMBL1884720 CHEMBL1076954 CHEMBL229349 CHEMBL455515 CHEMBL1240751 CHEMBL451501 CHEMBL390814 CHEMBL1089595 CHEMBL1271734 CHEMBL524850 CHEMBL526143 CHEMBL578195 CHEMBL1093412 CHEMBL1089593 CHEMBL1089596 CHEMBL497511 CHEMBL570822 CHEMBL1076963 CHEMBL233666 CHEMBL1089597 CHEMBL234152 CHEMBL234173 CHEMBL234385 CHEMBL1271795 CHEMBL52025 CHEMBL446555 CHEMBL278659 CHEMBL1271851 CHEMBL293431 CHEMBL332789 CHEMBL1076986 CHEMBL333583 CHEMBL1269805 CHEMBL123454 CHEMBL443121 CHEMBL525027 CHEMBL497695 CHEMBL524684 CHEMBL409509 CHEMBL1221993 CHEMBL506165 CHEMBL88662 CHEMBL219374 CHEMBL436353 CHEMBL451146 CHEMBL509442 CHEMBL92063 CHEMBL14897 CHEMBL88542 CHEMBL333457 CHEMBL455503 CHEMBL507043 CHEMBL506389 CHEMBL389342 CHEMBL1221995 CHEMBL1255878 CHEMBL113073 CHEMBL507650 CHEMBL1255879 CHEMBL1256951 CHEMBL14421 CHEMBL1796859 CHEMBL120256 CHEMBL1222047 CHEMBL508365 CHEMBL507852 CHEMBL1271735 CHEMBL228283 CHEMBL262640 CHEMBL225883 CHEMBL406902 CHEMBL1240750 CHEMBL90829 CHEMBL437291 CHEMBL339197 CHEMBL408095 CHEMBL503666 CHEMBL105491 CHEMBL327203 CHEMBL410459 CHEMBL1271964 CHEMBL1271682 CHEMBL14360 CHEMBL411714 CHEMBL505165 CHEMBL455535 CHEMBL505043
535 . 1 12 11 0.28 O=C(-N-C-C=O)-C(-N-C(-C)=O)-C
#   query=CHEMBL1791382 num hits=100 minimum score=0.90 
#  Using CHEMBL1791382 CHEMBL1791381 CHEMBL434556 CHEMBL1791379 CHEMBL219860 CHEMBL1791380 CHEMBL427239 CHEMBL399971 CHEMBL429839 CHEMBL413478 CHEMBL437340 CHEMBL414282 CHEMBL437273 CHEMBL414283 CHEMBL262797 CHEMBL412730 CHEMBL437245 CHEMBL1215927 CHEMBL415619 CHEMBL428481 CHEMBL268900 CHEMBL269552 CHEMBL269043 CHEMBL558435 CHEMBL1096655 CHEMBL410971 CHEMBL411957 CHEMBL415601 CHEMBL429695 CHEMBL409335 CHEMBL266681 CHEMBL265136 CHEMBL414084 CHEMBL427664 CHEMBL265872 CHEMBL442325 CHEMBL414352 CHEMBL266966 CHEMBL262547 CHEMBL259981 CHEMBL268435 CHEMBL413409 CHEMBL268084 CHEMBL603517 CHEMBL438586 CHEMBL414077 CHEMBL1215926 CHEMBL263817 CHEMBL436894 CHEMBL266204 CHEMBL525200 CHEMBL263603 CHEMBL414735 CHEMBL267189 CHEMBL413868 CHEMBL266897 CHEMBL409654 CHEMBL252308 CHEMBL264368 CHEMBL276082 CHEMBL262240 CHEMBL430260 CHEMBL427650 CHEMBL412234 CHEMBL437467 CHEMBL439181 CHEMBL410575 CHEMBL409270 CHEMBL409983 CHEMBL269543 CHEMBL429398 CHEMBL414971 CHEMBL412948 CHEMBL412541 CHEMBL430245 CHEMBL428330 CHEMBL439305 CHEMBL409300 CHEMBL441203 CHEMBL411170 CHEMBL266046 CHEMBL261911 CHEMBL413606 CHEMBL437202 CHEMBL252927 CHEMBL406079 CHEMBL395361 CHEMBL428296 CHEMBL413407 CHEMBL412115 CHEMBL411923 CHEMBL500753 CHEMBL267644 CHEMBL412011 CHEMBL437779 CHEMBL428059 CHEMBL396903 CHEMBL249849 CHEMBL266789 CHEMBL1253430
536 F -1 -1 -1 30.00 -
#   query=CHEMBL1178375 num hits=5 minimum score=0.85 
#  Using CHEMBL1178375 CHEMBL24277 CHEMBL278133 CHEMBL1178357 CHEMBL23131
537 . 1 19 19 0.02 S(-N-C-C-N-C-C(-O)-C-O-c1:c:c:c:c:c:1)(-C)(=O)=O
#   query=CHEMBL1538704 num hits=7 minimum score=0.80 
#  Using CHEMBL1538704 CHEMBL1864193 CHEMBL1590074 CHEMBL1884933 CHEMBL1870523 CHEMBL1883994 CHEMBL1483397
538 . 1 19 19 0.05 S(-N(-C)-C)(-N(-c1:c:c:c:c:c:1)-C-C(-N-C-C)=O)(=O)=O
#   query=CHEMBL1762143 num hits=22 minimum score=0.81 
#  Using CHEMBL1762143 CHEMBL1762304 CHEMBL1762305 CHEMBL1762144 CHEMBL1762303 CHEMBL1762306 CHEMBL78535 CHEMBL106098 CHEMBL343826 CHEMBL107999 CHEMBL106099 CHEMBL106533 CHEMBL138274 CHEMBL141301 CHEMBL106813 CHEMBL107373 CHEMBL106558 CHEMBL138655 CHEMBL105821 CHEMBL139559 CHEMBL110757 CHEMBL138028
539 . 1 18 19 0.24 O(-N=C(-c1:c:c:c:c:c:1)-C1-C-C-N(-C-C)-C-C-1)-C
#   query=CHEMBL168721 num hits=100 minimum score=0.85 
#  Using CHEMBL168721 CHEMBL1790532 CHEMBL45769 CHEMBL611905 CHEMBL222542 CHEMBL42814 CHEMBL1791040 CHEMBL538639 CHEMBL40252 CHEMBL383380 CHEMBL443485 CHEMBL160826 CHEMBL39762 CHEMBL560447 CHEMBL608759 CHEMBL11909 CHEMBL1791091 CHEMBL1212980 CHEMBL609214 CHEMBL603180 CHEMBL308037 CHEMBL1823508 CHEMBL605234 CHEMBL611267 CHEMBL1790537 CHEMBL443494 CHEMBL222680 CHEMBL221673 CHEMBL75450 CHEMBL496927 CHEMBL610594 CHEMBL611922 CHEMBL206231 CHEMBL603354 CHEMBL525000 CHEMBL607632 CHEMBL204601 CHEMBL274464 CHEMBL1791403 CHEMBL376278 CHEMBL30690 CHEMBL605070 CHEMBL1630945 CHEMBL498157 CHEMBL236757 CHEMBL610835 CHEMBL404658 CHEMBL608922 CHEMBL373473 CHEMBL609164 CHEMBL302376 CHEMBL525186 CHEMBL276846 CHEMBL1163187 CHEMBL554275 CHEMBL383144 CHEMBL1444741 CHEMBL521828 CHEMBL39468 CHEMBL606502 CHEMBL48297 CHEMBL611106 CHEMBL605215 CHEMBL608911 CHEMBL277041 CHEMBL73237 CHEMBL608468 CHEMBL64239 CHEMBL608272 CHEMBL221944 CHEMBL605064 CHEMBL564676 CHEMBL62403 CHEMBL291286 CHEMBL607755 CHEMBL609353 CHEMBL608312 CHEMBL338352 CHEMBL549352 CHEMBL605011 CHEMBL608943 CHEMBL23975 CHEMBL605225 CHEMBL595547 CHEMBL604406 CHEMBL1875220 CHEMBL206028 CHEMBL557087 CHEMBL42529 CHEMBL604657 CHEMBL609812 CHEMBL603356 CHEMBL476656 CHEMBL603565 CHEMBL72928 CHEMBL611866 CHEMBL62847 CHEMBL195193 CHEMBL195660 CHEMBL604393
540 . 1 15 16 0.36 O(-C-C)-C(-n1:c:n:c2:c(-N):n:c:n:c:1:2)-C
#   query=CHEMBL46102 num hits=3 minimum score=0.80 
#  Using CHEMBL46102 CHEMBL145637 CHEMBL81506
541 . 1 20 21 0.08 N1(-C-c2:c:c:c:c(-O-C-C-C-N-C=O):c:2)-C-C-C-C-C-1
#   query=CHEMBL597304 num hits=100 minimum score=0.85 
#  Using CHEMBL597914 CHEMBL597304 CHEMBL592153 CHEMBL597708 CHEMBL598520 CHEMBL600381 CHEMBL601625 CHEMBL605337 CHEMBL597303 CHEMBL611681 CHEMBL608265 CHEMBL592991 CHEMBL593712 CHEMBL594644 CHEMBL592992 CHEMBL611345 CHEMBL611501 CHEMBL593954 CHEMBL594402 CHEMBL594638 CHEMBL172517 CHEMBL594394 CHEMBL593713 CHEMBL165408 CHEMBL593729 CHEMBL200123 CHEMBL197767 CHEMBL610058 CHEMBL603747 CHEMBL199338 CHEMBL171013 CHEMBL199685 CHEMBL371755 CHEMBL594401 CHEMBL171277 CHEMBL171090 CHEMBL371766 CHEMBL1472263 CHEMBL172110 CHEMBL197972 CHEMBL1385025 CHEMBL353729 CHEMBL1213104 CHEMBL372095 CHEMBL591495 CHEMBL599145 CHEMBL598305 CHEMBL598306 CHEMBL598307 CHEMBL597096 CHEMBL599728 CHEMBL603968 CHEMBL199627 CHEMBL57673 CHEMBL599524 CHEMBL591213 CHEMBL1322580 CHEMBL383814 CHEMBL164841 CHEMBL459374 CHEMBL370628 CHEMBL608377 CHEMBL199985 CHEMBL471418 CHEMBL172747 CHEMBL470165 CHEMBL210635 CHEMBL350958 CHEMBL1526824 CHEMBL366752 CHEMBL191999 CHEMBL192565 CHEMBL168432 CHEMBL367505 CHEMBL193025 CHEMBL275391 CHEMBL181896 CHEMBL1421103 CHEMBL27027 CHEMBL1565781 CHEMBL1866868 CHEMBL1566650 CHEMBL182265 CHEMBL1087720 CHEMBL244719 CHEMBL165418 CHEMBL1578488 CHEMBL469494 CHEMBL1782451 CHEMBL216170 CHEMBL243664 CHEMBL1099063 CHEMBL216136 CHEMBL296800 CHEMBL214697 CHEMBL214789 CHEMBL214738 CHEMBL215017 CHEMBL217387 CHEMBL223240
542 . 1 19 21 0.70 O-c1:c:c(-O):c:c2:o:c(-c3:c:c:c:c:c:3):c:c(:c:2:1)=O
#   query=CHEMBL44186 num hits=100 minimum score=0.88 
#  Using CHEMBL44186 CHEMBL42249 CHEMBL287728 CHEMBL42243 CHEMBL42733 CHEMBL41316 CHEMBL295386 CHEMBL296863 CHEMBL42645 CHEMBL289492 CHEMBL40996 CHEMBL297786 CHEMBL40980 CHEMBL295877 CHEMBL289809 CHEMBL288653 CHEMBL296433 CHEMBL297585 CHEMBL297217 CHEMBL42556 CHEMBL297194 CHEMBL41616 CHEMBL44200 CHEMBL418066 CHEMBL40462 CHEMBL44292 CHEMBL288241 CHEMBL288443 CHEMBL40296 CHEMBL290089 CHEMBL295650 CHEMBL43801 CHEMBL290136 CHEMBL40799 CHEMBL44074 CHEMBL298007 CHEMBL418253 CHEMBL43851 CHEMBL38910 CHEMBL38695 CHEMBL291172 CHEMBL290884 CHEMBL41503 CHEMBL287733 CHEMBL40826 CHEMBL290880 CHEMBL41346 CHEMBL290197 CHEMBL40621 CHEMBL44136 CHEMBL298081 CHEMBL296069 CHEMBL41812 CHEMBL432113 CHEMBL43813 CHEMBL415900 CHEMBL290173 CHEMBL1383486 CHEMBL1717302 CHEMBL296636 CHEMBL448931 CHEMBL1221933 CHEMBL438542 CHEMBL1697757 CHEMBL415840 CHEMBL504373 CHEMBL1762146 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911
543 . 1 5 4 0.09 c(-C)(:c):c:c
#   query=CHEMBL22189 num hits=7 minimum score=0.81 
#  Using CHEMBL22189 CHEMBL279896 CHEMBL22898 CHEMBL165158 CHEMBL21839 CHEMBL21305 CHEMBL422219
544 . 1 22 23 0.23 O(-c1:c:c(-c2:c:c:c(-C=O):c:c:2):c:c:c:1-O-C)-C-C-C-C-C
#   query=CHEMBL1484659 num hits=4 minimum score=0.84 
#  Using CHEMBL1484659 CHEMBL1439311 CHEMBL1383071 CHEMBL1573749
545 . 1 16 16 0.02 O-c1:c:c:c:c:c:1-C=N-N-C(-S-C-C-C)=N
#   query=CHEMBL488057 num hits=16 minimum score=0.82 
#  Using CHEMBL488057 CHEMBL500279 CHEMBL510671 CHEMBL470120 CHEMBL470297 CHEMBL471168 CHEMBL470296 CHEMBL470121 CHEMBL451515 CHEMBL467048 CHEMBL502933 CHEMBL450436 CHEMBL471158 CHEMBL471338 CHEMBL488876 CHEMBL488877
546 . 1 19 21 0.27 N1-c2:c:c:c(-N-C-c3:c:c:c:c:c:3):c:c:2-O-C-C-1=O
#   query=CHEMBL1173061 num hits=100 minimum score=0.96 
#  Using CHEMBL1173061 CHEMBL1170276 CHEMBL1473253 CHEMBL1173570 CHEMBL1597945 CHEMBL1173431 CHEMBL1363918 CHEMBL1515146 CHEMBL1170890 CHEMBL1173004 CHEMBL1173127 CHEMBL1592430 CHEMBL1170091 CHEMBL1173569 CHEMBL1173504 CHEMBL1173211 CHEMBL1436158 CHEMBL1172863 CHEMBL1552371 CHEMBL1173507 CHEMBL1172864 CHEMBL1173063 CHEMBL1170871 CHEMBL1894599 CHEMBL1173775 CHEMBL1172207 CHEMBL1170275 CHEMBL1473185 CHEMBL1893643 CHEMBL1170069 CHEMBL1172865 CHEMBL1173433 CHEMBL1170092 CHEMBL1170439 CHEMBL1172398 CHEMBL1170442 CHEMBL1170672 CHEMBL1172869 CHEMBL1173502 CHEMBL1869369 CHEMBL1172934 CHEMBL1170093 CHEMBL1318189 CHEMBL1170086 CHEMBL1170673 CHEMBL1445299 CHEMBL1514816 CHEMBL1171500 CHEMBL1173062 CHEMBL1355641 CHEMBL1170886 CHEMBL1173505 CHEMBL1173208 CHEMBL1433993 CHEMBL1605620 CHEMBL1725922 CHEMBL1172938 CHEMBL1362800 CHEMBL1171486 CHEMBL1170098 CHEMBL1728556 CHEMBL1496343 CHEMBL1396323 CHEMBL1173777 CHEMBL1878491 CHEMBL1591483 CHEMBL1171992 CHEMBL1173359 CHEMBL1173361 CHEMBL1173360 CHEMBL1170099 CHEMBL1631615 CHEMBL1170696 CHEMBL1172405 CHEMBL1173434 CHEMBL1888777 CHEMBL1476950 CHEMBL1172794 CHEMBL1170887 CHEMBL1171041 CHEMBL1173210 CHEMBL1172404 CHEMBL1173209 CHEMBL1714936 CHEMBL1169894 CHEMBL1525727 CHEMBL1173362 CHEMBL1172722 CHEMBL1172868 CHEMBL1170087 CHEMBL1172866 CHEMBL1170679 CHEMBL1171092 CHEMBL1173005 CHEMBL1172596 CHEMBL1170891 CHEMBL1172406 CHEMBL1173575 CHEMBL1173776 CHEMBL1172728
547 . 1 24 27 8.44 S(-c1:c:c:c:c:c:1)(-c1:n:n:n2:c3:c:c:s:c:3:c(-N-C-C):n:c:2:1)(=O)=O
#   query=CHEMBL1092997 num hits=100 minimum score=0.82 
#  Using CHEMBL1092997 CHEMBL1091839 CHEMBL1092998 CHEMBL1091113 CHEMBL1090766 CHEMBL1091114 CHEMBL1093415 CHEMBL1090091 CHEMBL1091511 CHEMBL1093414 CHEMBL1091512 CHEMBL1093768 CHEMBL1576144 CHEMBL424771 CHEMBL1381925 CHEMBL1089762 CHEMBL1492211 CHEMBL1351250 CHEMBL1555684 CHEMBL1487196 CHEMBL1408321 CHEMBL1442947 CHEMBL1606916 CHEMBL1412698 CHEMBL1451790 CHEMBL1092995 CHEMBL1417168 CHEMBL1512549 CHEMBL1093769 CHEMBL1486470 CHEMBL1091840 CHEMBL1865182 CHEMBL1372892 CHEMBL1392573 CHEMBL1505477 CHEMBL1573049 CHEMBL1603238 CHEMBL1529306 CHEMBL1525897 CHEMBL1303188 CHEMBL1342859 CHEMBL1350793 CHEMBL517857 CHEMBL175960 CHEMBL1609509 CHEMBL1467529 CHEMBL1514046 CHEMBL601544 CHEMBL1499258 CHEMBL439257 CHEMBL525264 CHEMBL268154 CHEMBL1868687 CHEMBL1255863 CHEMBL77895 CHEMBL34536 CHEMBL34316 CHEMBL125858 CHEMBL265802 CHEMBL284830 CHEMBL407287 CHEMBL1207455 CHEMBL1685072 CHEMBL1391382 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499
548 . 1 5 4 0.10 c(-C)(:c):c:c
#   query=CHEMBL283777 num hits=100 minimum score=0.81 
#  Using CHEMBL283777 CHEMBL21660 CHEMBL21187 CHEMBL21113 CHEMBL279004 CHEMBL21559 CHEMBL20882 CHEMBL21948 CHEMBL283538 CHEMBL20406 CHEMBL430335 CHEMBL279972 CHEMBL20409 CHEMBL418744 CHEMBL21132 CHEMBL282896 CHEMBL279286 CHEMBL21160 CHEMBL20435 CHEMBL84918 CHEMBL82759 CHEMBL343374 CHEMBL58829 CHEMBL21766 CHEMBL164548 CHEMBL293359 CHEMBL57461 CHEMBL167422 CHEMBL163785 CHEMBL167421 CHEMBL56093 CHEMBL139542 CHEMBL20484 CHEMBL164549 CHEMBL301675 CHEMBL164639 CHEMBL167453 CHEMBL418011 CHEMBL336243 CHEMBL353123 CHEMBL165321 CHEMBL60579 CHEMBL164192 CHEMBL138643 CHEMBL292671 CHEMBL56250 CHEMBL56965 CHEMBL1205141 CHEMBL418099 CHEMBL56321 CHEMBL350110 CHEMBL265063 CHEMBL141673 CHEMBL163897 CHEMBL436431 CHEMBL138696 CHEMBL277846 CHEMBL137835 CHEMBL163852 CHEMBL59527 CHEMBL56855 CHEMBL21817 CHEMBL58932 CHEMBL298957 CHEMBL353433 CHEMBL166846 CHEMBL57044 CHEMBL279521 CHEMBL141475 CHEMBL56137 CHEMBL58708 CHEMBL1870862 CHEMBL56320 CHEMBL21657 CHEMBL56621 CHEMBL262264 CHEMBL20383 CHEMBL277469 CHEMBL56893 CHEMBL141560 CHEMBL141004 CHEMBL1571703 CHEMBL59539 CHEMBL1471962 CHEMBL89960 CHEMBL1399613 CHEMBL1484027 CHEMBL1355682 CHEMBL314729 CHEMBL57830 CHEMBL91496 CHEMBL1319291 CHEMBL1729244 CHEMBL1548315 CHEMBL1553647 CHEMBL1491111 CHEMBL91053 CHEMBL1402474 CHEMBL57479 CHEMBL332638
549 . 1 16 16 0.24 S(-N(-C-C)-C(-C)-C=O)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL1355639 num hits=70 minimum score=0.80 
#  Using CHEMBL1355639 CHEMBL1336653 CHEMBL1512829 CHEMBL1344037 CHEMBL1736853 CHEMBL1611757 CHEMBL1709863 CHEMBL1875648 CHEMBL1721001 CHEMBL1613423 CHEMBL1894927 CHEMBL1394224 CHEMBL1551851 CHEMBL1428125 CHEMBL1538856 CHEMBL1722547 CHEMBL1718769 CHEMBL1881937 CHEMBL1882204 CHEMBL1472442 CHEMBL1881164 CHEMBL1890607 CHEMBL1592232 CHEMBL1709651 CHEMBL1437204 CHEMBL1556122 CHEMBL1721489 CHEMBL1603242 CHEMBL1877696 CHEMBL1905354 CHEMBL1436829 CHEMBL1889959 CHEMBL1864689 CHEMBL1725388 CHEMBL1869356 CHEMBL1390438 CHEMBL1867736 CHEMBL1357923 CHEMBL1318380 CHEMBL1484046 CHEMBL1554366 CHEMBL1721190 CHEMBL1609370 CHEMBL1895977 CHEMBL1391570 CHEMBL1582980 CHEMBL1317370 CHEMBL1495639 CHEMBL1715024 CHEMBL1735042 CHEMBL1434586 CHEMBL1541160 CHEMBL1420617 CHEMBL1477295 CHEMBL1899796 CHEMBL1340365 CHEMBL1722639 CHEMBL1875696 CHEMBL1717726 CHEMBL1698848 CHEMBL1441568 CHEMBL1523216 CHEMBL1575555 CHEMBL1891654 CHEMBL1720802 CHEMBL1873980 CHEMBL522652 CHEMBL1358509 CHEMBL1456562 CHEMBL1870174
550 . 1 9 8 0.10 N(-C=O)(-C-C=O)-C(-C)=O
## Total: 550/501.2s (1.1/s) Complete: 543/291.2s (1.9/s) Incomplete: 0/0.0s Fail: 7 Kill: 0
#   query=CHEMBL120895 num hits=100 minimum score=0.82 
#  Using CHEMBL120895 CHEMBL123441 CHEMBL121215 CHEMBL421427 CHEMBL331104 CHEMBL123467 CHEMBL122608 CHEMBL262414 CHEMBL123220 CHEMBL121431 CHEMBL331714 CHEMBL115913 CHEMBL106758 CHEMBL110894 CHEMBL317276 CHEMBL432403 CHEMBL610033 CHEMBL610529 CHEMBL609998 CHEMBL407914 CHEMBL429364 CHEMBL609997 CHEMBL610535 CHEMBL318213 CHEMBL292400 CHEMBL525264 CHEMBL268154 CHEMBL72786 CHEMBL92022 CHEMBL96525 CHEMBL107655 CHEMBL110816 CHEMBL110487 CHEMBL315161 CHEMBL319964 CHEMBL321408 CHEMBL324644 CHEMBL328151 CHEMBL421001 CHEMBL610042 CHEMBL610620 CHEMBL610039 CHEMBL610038 CHEMBL610267 CHEMBL323398 CHEMBL610532 CHEMBL407287 CHEMBL1207455 CHEMBL27024 CHEMBL56873 CHEMBL282565 CHEMBL416192 CHEMBL506688 CHEMBL1808815 CHEMBL1808825 CHEMBL1808824 CHEMBL1808814 CHEMBL1234836 CHEMBL95596 CHEMBL318004 CHEMBL318858 CHEMBL611397 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL610614
551 . 1 4 3 0.09 c(:c):c:c
#   query=CHEMBL1340176 num hits=5 minimum score=0.81 
#  Using CHEMBL1340176 CHEMBL1362757 CHEMBL1328909 CHEMBL1401169 CHEMBL1602629
552 . 1 15 16 0.08 O=c1:n:c(:n(-c2:c:c:c:c:c:2):c(-N):c:1)=S
#   query=CHEMBL1086136 num hits=100 minimum score=0.98 
#  Using CHEMBL1086134 CHEMBL1086136 CHEMBL1086137 CHEMBL1086135 CHEMBL1086138 CHEMBL1086132 CHEMBL1086131 CHEMBL1086129 CHEMBL1086130 CHEMBL1086133 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL394317 CHEMBL394318 CHEMBL240194 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL268814 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL409046 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL413230 CHEMBL436898 CHEMBL437607 CHEMBL454044 CHEMBL468719 CHEMBL467872 CHEMBL1207498 CHEMBL524689 CHEMBL525264 CHEMBL1165669 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL438542 CHEMBL413404 CHEMBL414770 CHEMBL412044 CHEMBL508136 CHEMBL384588 CHEMBL386908 CHEMBL385985 CHEMBL268154 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL407604 CHEMBL415378 CHEMBL500136 CHEMBL413822 CHEMBL407705 CHEMBL386208 CHEMBL406224 CHEMBL406174 CHEMBL411198 CHEMBL415829 CHEMBL413217 CHEMBL411973
553 . 1 6 5 0.10 C(-C)(-C)-C-C-C
#   query=CHEMBL1887298 num hits=30 minimum score=0.86 
#  Using CHEMBL1887298 CHEMBL1706790 CHEMBL1701187 CHEMBL1877376 CHEMBL1893176 CHEMBL1885681 CHEMBL1896659 CHEMBL1868814 CHEMBL1723096 CHEMBL1711956 CHEMBL1719833 CHEMBL1721306 CHEMBL1883642 CHEMBL1707781 CHEMBL1886236 CHEMBL1728576 CHEMBL1719464 CHEMBL1902183 CHEMBL1906576 CHEMBL1872211 CHEMBL1880940 CHEMBL1712113 CHEMBL1732178 CHEMBL1905265 CHEMBL1901225 CHEMBL1898982 CHEMBL1714163 CHEMBL1722482 CHEMBL1700696 CHEMBL1706360
554 . 1 28 32 13.55 N1-C(-C=C(-N-C-1-c1:c:c:c:c:c:1)-c1:c:c:c2-O-C-O-c:2:c:1)-c1:c:c:c:c:c:1-O
#   query=CHEMBL1488971 num hits=100 minimum score=0.80 
#  Using CHEMBL1488971 CHEMBL1433667 CHEMBL1512402 CHEMBL1442437 CHEMBL1358366 CHEMBL1398920 CHEMBL1557013 CHEMBL1365916 CHEMBL1357881 CHEMBL1552440 CHEMBL1319875 CHEMBL1445285 CHEMBL1433603 CHEMBL1603360 CHEMBL1396710 CHEMBL1871940 CHEMBL1561246 CHEMBL1436990 CHEMBL1356227 CHEMBL1474600 CHEMBL1607743 CHEMBL1437016 CHEMBL1396847 CHEMBL1377269 CHEMBL1485951 CHEMBL1560705 CHEMBL1718973 CHEMBL1329509 CHEMBL1420176 CHEMBL1896482 CHEMBL1406252 CHEMBL1355625 CHEMBL1576013 CHEMBL1375151 CHEMBL1571101 CHEMBL1396960 CHEMBL1590398 CHEMBL1437818 CHEMBL1905951 CHEMBL1435269 CHEMBL1893979 CHEMBL349679 CHEMBL159654 CHEMBL159653 CHEMBL160065 CHEMBL159755 CHEMBL351853 CHEMBL161610 CHEMBL434855 CHEMBL1165182 CHEMBL162196 CHEMBL159717 CHEMBL1165181 CHEMBL268814 CHEMBL409046 CHEMBL413230 CHEMBL438542 CHEMBL385985 CHEMBL411973 CHEMBL440213 CHEMBL1185330 CHEMBL276646 CHEMBL34536 CHEMBL34316 CHEMBL125858 CHEMBL265802 CHEMBL284830 CHEMBL526532 CHEMBL607342 CHEMBL1685072 CHEMBL540423 CHEMBL1185285 CHEMBL306155 CHEMBL479913 CHEMBL1185427 CHEMBL262681 CHEMBL349001 CHEMBL1171226 CHEMBL264828 CHEMBL217367 CHEMBL217823 CHEMBL1185303 CHEMBL268647 CHEMBL1172638 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560
555 . 1 5 4 0.09 c(-C)(:c):c:c
#   query=CHEMBL249108 num hits=11 minimum score=0.83 
#  Using CHEMBL249108 CHEMBL249728 CHEMBL249080 CHEMBL399384 CHEMBL249934 CHEMBL401346 CHEMBL251714 CHEMBL250136 CHEMBL249428 CHEMBL249287 CHEMBL443507
556 . 1 13 14 0.10 Cl-c1:c:c:c2:c(-N-C):c:c:n:c:2:c:1
#   query=CHEMBL370291 num hits=65 minimum score=0.80 
#  Using CHEMBL370291 CHEMBL366200 CHEMBL372489 CHEMBL176160 CHEMBL190630 CHEMBL367321 CHEMBL427361 CHEMBL192735 CHEMBL195376 CHEMBL365755 CHEMBL192245 CHEMBL364669 CHEMBL425191 CHEMBL191191 CHEMBL195151 CHEMBL195686 CHEMBL370964 CHEMBL195850 CHEMBL370091 CHEMBL364672 CHEMBL195438 CHEMBL365601 CHEMBL1608481 CHEMBL192086 CHEMBL192922 CHEMBL363176 CHEMBL191294 CHEMBL195793 CHEMBL366586 CHEMBL191926 CHEMBL1504165 CHEMBL192583 CHEMBL373288 CHEMBL192134 CHEMBL192541 CHEMBL191928 CHEMBL1797988 CHEMBL192320 CHEMBL1557926 CHEMBL193119 CHEMBL363368 CHEMBL1326390 CHEMBL372893 CHEMBL439856 CHEMBL434733 CHEMBL1732754 CHEMBL191797 CHEMBL191243 CHEMBL1304025 CHEMBL189111 CHEMBL372215 CHEMBL370945 CHEMBL1542620 CHEMBL1322576 CHEMBL1428895 CHEMBL192547 CHEMBL233460 CHEMBL1582672 CHEMBL189924 CHEMBL1589285 CHEMBL195630 CHEMBL99262 CHEMBL1363470 CHEMBL1457328 CHEMBL100013
557 . 1 18 17 0.31 N(-C-c:c:c)(-C(-c:c:c)=O)-C(-C-c:c:c)-C(-N)=O
#   query=CHEMBL1353999 num hits=7 minimum score=0.80 
#  Using CHEMBL1353999 CHEMBL1450043 CHEMBL1526708 CHEMBL1539785 CHEMBL1567174 CHEMBL1463625 CHEMBL1422847
558 . 1 27 29 0.73 N1(-C-C-C-C(-N-C-C-N(-C)-C-C)=O)-C(-c2:c:c:c:c3:c:c:c:c(-C-1=O):c:3:2)=O
#   query=CHEMBL40787 num hits=100 minimum score=0.89 
#  Using CHEMBL40787 CHEMBL418415 CHEMBL37127 CHEMBL290052 CHEMBL39628 CHEMBL606566 CHEMBL39547 CHEMBL36103 CHEMBL291221 CHEMBL49269 CHEMBL607269 CHEMBL356889 CHEMBL301160 CHEMBL592 CHEMBL607442 CHEMBL75115 CHEMBL607327 CHEMBL419815 CHEMBL607330 CHEMBL606831 CHEMBL424327 CHEMBL329453 CHEMBL420995 CHEMBL607271 CHEMBL327309 CHEMBL92575 CHEMBL607444 CHEMBL299862 CHEMBL607445 CHEMBL607272 CHEMBL341216 CHEMBL46453 CHEMBL327935 CHEMBL22207 CHEMBL327576 CHEMBL1790045 CHEMBL93731 CHEMBL606883 CHEMBL607205 CHEMBL606651 CHEMBL606720 CHEMBL606652 CHEMBL328269 CHEMBL419511 CHEMBL46411 CHEMBL607329 CHEMBL435790 CHEMBL606649 CHEMBL90667 CHEMBL314294 CHEMBL46648 CHEMBL90463 CHEMBL50650 CHEMBL607380 CHEMBL73883 CHEMBL607328 CHEMBL606724 CHEMBL607270 CHEMBL279038 CHEMBL418372 CHEMBL74447 CHEMBL91226 CHEMBL133532 CHEMBL1075629 CHEMBL1201339 CHEMBL201038 CHEMBL75469 CHEMBL606650 CHEMBL606830 CHEMBL348023 CHEMBL133531 CHEMBL280688 CHEMBL280167 CHEMBL241824 CHEMBL606833 CHEMBL606884 CHEMBL56585 CHEMBL151872 CHEMBL1081093 CHEMBL279686 CHEMBL131093 CHEMBL30738 CHEMBL1744194 CHEMBL427862 CHEMBL92774 CHEMBL1076572 CHEMBL1081608 CHEMBL20924 CHEMBL157416 CHEMBL568878 CHEMBL46691 CHEMBL114163 CHEMBL116354 CHEMBL146248 CHEMBL326548 CHEMBL570449 CHEMBL381117 CHEMBL430833 CHEMBL20414 CHEMBL242046
559 . 1 16 18 1.76 N1(-C)-C-C-C2(-C)-c3:c:c:c:c:c:3-C-C-1-C-2-C
#   query=CHEMBL472280 num hits=100 minimum score=0.88 
#  Using CHEMBL472280 CHEMBL471239 CHEMBL480684 CHEMBL469975 CHEMBL472073 CHEMBL471238 CHEMBL513381 CHEMBL513253 CHEMBL512848 CHEMBL472274 CHEMBL480301 CHEMBL471030 CHEMBL480685 CHEMBL469816 CHEMBL446540 CHEMBL283296 CHEMBL26893 CHEMBL25947 CHEMBL503897 CHEMBL27481 CHEMBL27067 CHEMBL286786 CHEMBL582344 CHEMBL529004 CHEMBL501036 CHEMBL529451 CHEMBL26968 CHEMBL281306 CHEMBL452819 CHEMBL459041 CHEMBL1077165 CHEMBL1195243 CHEMBL608550 CHEMBL508498 CHEMBL503671 CHEMBL498978 CHEMBL1077162 CHEMBL410574 CHEMBL266880 CHEMBL268814 CHEMBL409046 CHEMBL415777 CHEMBL414522 CHEMBL413230 CHEMBL436898 CHEMBL437607 CHEMBL454044 CHEMBL1207498 CHEMBL524689 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL414770 CHEMBL412044 CHEMBL508136 CHEMBL386908 CHEMBL385985 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL415378 CHEMBL500136 CHEMBL413822 CHEMBL407705 CHEMBL386208 CHEMBL406224 CHEMBL406174 CHEMBL411198 CHEMBL413217 CHEMBL411973 CHEMBL1288711 CHEMBL1185421 CHEMBL153664 CHEMBL265312 CHEMBL384108 CHEMBL436308 CHEMBL449226 CHEMBL504373 CHEMBL508944 CHEMBL510266 CHEMBL525573 CHEMBL526532 CHEMBL538135 CHEMBL553869 CHEMBL1187864 CHEMBL1187447 CHEMBL449190 CHEMBL454043 CHEMBL413675 CHEMBL1185881 CHEMBL505688 CHEMBL502900 CHEMBL299922 CHEMBL455251 CHEMBL505964 CHEMBL502757 CHEMBL504496 CHEMBL505510 CHEMBL499593
560 . 1 5 4 0.11 N-C-C-C-C
#   query=CHEMBL294201 num hits=9 minimum score=0.80 
#  Using CHEMBL294201 CHEMBL58515 CHEMBL61314 CHEMBL58610 CHEMBL294622 CHEMBL59593 CHEMBL58272 CHEMBL416504 CHEMBL61371
561 . 1 25 25 0.17 S(-N-C-C)(-N-C(-C-c1:c:c:c:c(-C(-N)=N):c:1)-C(-N(-C-C)-C-C)=O)(=O)=O
#   query=CHEMBL499186 num hits=100 minimum score=0.84 
#  Using CHEMBL499186 CHEMBL375728 CHEMBL14529 CHEMBL228599 CHEMBL389498 CHEMBL1241202 CHEMBL486084 CHEMBL370271 CHEMBL1241194 CHEMBL451628 CHEMBL387931 CHEMBL583509 CHEMBL503986 CHEMBL507000 CHEMBL1215182 CHEMBL1215183 CHEMBL453779 CHEMBL228385 CHEMBL1241193 CHEMBL246838 CHEMBL1215181 CHEMBL398631 CHEMBL399641 CHEMBL1241192 CHEMBL438837 CHEMBL1241197 CHEMBL1241201 CHEMBL400550 CHEMBL584404 CHEMBL252772 CHEMBL399582 CHEMBL575373 CHEMBL383566 CHEMBL1801888 CHEMBL575372 CHEMBL409795 CHEMBL1241196 CHEMBL591867 CHEMBL335264 CHEMBL590976 CHEMBL1241221 CHEMBL584402 CHEMBL132254 CHEMBL1241216 CHEMBL1089672 CHEMBL1089656 CHEMBL400242 CHEMBL260414 CHEMBL591904 CHEMBL106872 CHEMBL388366 CHEMBL262150 CHEMBL584598 CHEMBL334661 CHEMBL14301 CHEMBL1097672 CHEMBL1097673 CHEMBL1097671 CHEMBL364700 CHEMBL584203 CHEMBL14147 CHEMBL509938 CHEMBL591892 CHEMBL190977 CHEMBL1097670 CHEMBL194714 CHEMBL127910 CHEMBL129089 CHEMBL163808 CHEMBL268423 CHEMBL503303 CHEMBL410166 CHEMBL409762 CHEMBL52813 CHEMBL1089999 CHEMBL385751 CHEMBL104838 CHEMBL1098990 CHEMBL1089988 CHEMBL1089659 CHEMBL340058 CHEMBL365157 CHEMBL237272 CHEMBL505624 CHEMBL304431 CHEMBL1255982 CHEMBL275244 CHEMBL230152 CHEMBL1095992 CHEMBL335915 CHEMBL1089670 CHEMBL1089658 CHEMBL429020 CHEMBL266035 CHEMBL412325 CHEMBL236213 CHEMBL391340 CHEMBL500480 CHEMBL357881 CHEMBL81919
562 . 1 15 15 0.45 O=C(-N-C(-C-c1:c:c:c:c:c:1)-C(-N)=O)-C
#   query=CHEMBL58693 num hits=74 minimum score=0.80 
#  Using CHEMBL58693 CHEMBL294484 CHEMBL291340 CHEMBL58803 CHEMBL59599 CHEMBL293070 CHEMBL418512 CHEMBL57971 CHEMBL58568 CHEMBL293381 CHEMBL293291 CHEMBL293918 CHEMBL294249 CHEMBL60456 CHEMBL292682 CHEMBL57695 CHEMBL291705 CHEMBL58310 CHEMBL61130 CHEMBL61645 CHEMBL432716 CHEMBL291957 CHEMBL61825 CHEMBL61647 CHEMBL550064 CHEMBL60739 CHEMBL412894 CHEMBL291444 CHEMBL61685 CHEMBL416137 CHEMBL58558 CHEMBL431918 CHEMBL57948 CHEMBL293981 CHEMBL60484 CHEMBL58372 CHEMBL301680 CHEMBL61807 CHEMBL57360 CHEMBL293766 CHEMBL293790 CHEMBL61308 CHEMBL598184 CHEMBL59381 CHEMBL1643888 CHEMBL552796 CHEMBL62026 CHEMBL306606 CHEMBL597984 CHEMBL1643886 CHEMBL294754 CHEMBL1641625 CHEMBL1643883 CHEMBL67006 CHEMBL604083 CHEMBL80889 CHEMBL596758 CHEMBL1643885 CHEMBL80417 CHEMBL312033 CHEMBL76601 CHEMBL294591 CHEMBL291046 CHEMBL289469 CHEMBL1628633 CHEMBL1643890 CHEMBL307589 CHEMBL603673 CHEMBL605772 CHEMBL596952 CHEMBL596951 CHEMBL151930 CHEMBL599012 CHEMBL599011
563 . 1 15 14 0.21 O=C(-N-C-C)-c:c(:c):c(:n(-C):n):c:c:c
#   query=CHEMBL1374333 num hits=13 minimum score=0.81 
#  Using CHEMBL1374333 CHEMBL1364726 CHEMBL1433297 CHEMBL1499327 CHEMBL1446942 CHEMBL1350707 CHEMBL1522290 CHEMBL1526431 CHEMBL1583636 CHEMBL1598504 CHEMBL1377626 CHEMBL90838 CHEMBL1609348
564 . 1 19 21 0.24 S(-c1:o:c(-c2:c:c:c:n:c:2):n:n:1)-C-c1:c:c:c:c:c:1
#   query=CHEMBL1522685 num hits=25 minimum score=0.80 
#  Using CHEMBL1522685 CHEMBL1553698 CHEMBL584853 CHEMBL1538490 CHEMBL1513992 CHEMBL1705830 CHEMBL1729460 CHEMBL1879429 CHEMBL1897041 CHEMBL1470306 CHEMBL1492123 CHEMBL1583709 CHEMBL1341331 CHEMBL1606336 CHEMBL1435993 CHEMBL1868262 CHEMBL1871410 CHEMBL1590080 CHEMBL1552276 CHEMBL1440265 CHEMBL1308249 CHEMBL1534493 CHEMBL1394966 CHEMBL1527767 CHEMBL1358025
565 . 1 17 19 1.10 O=C1-C2(-C)-C-N3-C(-N(-C-2)-C-C-1(-C)-C-3)-c(:c):c:c
#   query=CHEMBL1200613 num hits=5 minimum score=0.82 
#  Using CHEMBL1020 CHEMBL1200613 CHEMBL268977 CHEMBL19490 CHEMBL266459
566 . 1 17 18 0.06 n1(-C):c(-C-C=O):c:c:c:1-C(-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1727609 num hits=22 minimum score=0.81 
#  Using CHEMBL1727609 CHEMBL1703119 CHEMBL1874554 CHEMBL1865391 CHEMBL1884654 CHEMBL1899114 CHEMBL1721364 CHEMBL1882205 CHEMBL1734670 CHEMBL1905222 CHEMBL1873894 CHEMBL1705811 CHEMBL1735425 CHEMBL141404 CHEMBL1717082 CHEMBL1703191 CHEMBL1721261 CHEMBL1566821 CHEMBL1887549 CHEMBL1733481 CHEMBL1876407 CHEMBL1736394
567 . 1 20 22 0.29 O(-c1:n:c:n:c2:n(-C-C=O):c:n:c:2:1)-C-c1:c:c:c:c:c:1
#   query=CHEMBL602763 num hits=27 minimum score=0.80 
#  Using CHEMBL602763 CHEMBL598551 CHEMBL601723 CHEMBL84010 CHEMBL597469 CHEMBL84014 CHEMBL1576284 CHEMBL1423047 CHEMBL564980 CHEMBL1631459 CHEMBL432368 CHEMBL1631460 CHEMBL1631457 CHEMBL1379918 CHEMBL591860 CHEMBL1391527 CHEMBL1447513 CHEMBL592089 CHEMBL1572924 CHEMBL1509764 CHEMBL1362774 CHEMBL578905 CHEMBL527336 CHEMBL591187 CHEMBL1631464 CHEMBL1598312 CHEMBL600233
568 . 1 19 21 0.29 N(-c1:c:c:c:c:c:1)-C1-C(-c2:c:c:c:c:c:2-C(-C=1)=O)=O
#   query=CHEMBL1257229 num hits=2 minimum score=0.81 
#  Using CHEMBL1257229 CHEMBL1257228
569 . 1 36 39 0.95 N-C-C(-c1:c:c:c(-c2:c:c:c:c:c:2-Cl):c:c:1)-C-c1:c:c:c(-O-C-C-O-c2:c(-Cl):c:c(-C):c:c:2-Cl):c:c:1
#   query=CHEMBL134544 num hits=5 minimum score=0.80 
#  Using CHEMBL134544 CHEMBL517811 CHEMBL477048 CHEMBL134874 CHEMBL522811
570 . 1 17 17 0.10 N(-C-C-C(-c1:c:c:c:c(-O-C):c:1)-C-C)-C(-C)=O
#   query=CHEMBL1357901 num hits=39 minimum score=0.80 
#  Using CHEMBL1357901 CHEMBL1397693 CHEMBL1563526 CHEMBL1514672 CHEMBL1516027 CHEMBL1494069 CHEMBL1610564 CHEMBL1517789 CHEMBL1885535 CHEMBL1591433 CHEMBL1397977 CHEMBL1397621 CHEMBL1873516 CHEMBL1516357 CHEMBL1437358 CHEMBL1442837 CHEMBL1702355 CHEMBL1318747 CHEMBL1407535 CHEMBL1315240 CHEMBL1450878 CHEMBL1519966 CHEMBL1357096 CHEMBL1892093 CHEMBL1356815 CHEMBL1729060 CHEMBL1361708 CHEMBL1512233 CHEMBL1356019 CHEMBL1319634 CHEMBL1901752 CHEMBL1394670 CHEMBL1314725 CHEMBL1474853 CHEMBL1354320 CHEMBL1334309 CHEMBL1885294 CHEMBL1592727 CHEMBL1555209
571 . 1 17 18 0.14 O-C-c1:n:n(-c2:c:c:c:c:c:2):n:c:1-C(-N-C)=O
#   query=CHEMBL313859 num hits=9 minimum score=0.81 
#  Using CHEMBL313859 CHEMBL368792 CHEMBL360491 CHEMBL163657 CHEMBL285878 CHEMBL299914 CHEMBL62045 CHEMBL62249 CHEMBL164843
572 . 1 19 21 0.30 O=C1-N-C(-C-C-1(-c1:c:c:c:c:c:1)-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1075856 num hits=3 minimum score=0.95 
#  Using CHEMBL1075856 CHEMBL1081603 CHEMBL1081949
573 . 1 26 28 0.30 s1:c(-c2:c:c:c:c:c:2):c(-C):n:c:1-C-O-c1:c:c:c(-O-C-C(-O)=O):c(-C):c:1
#   query=CHEMBL574551 num hits=55 minimum score=0.80 
#  Using CHEMBL574551 CHEMBL575148 CHEMBL501898 CHEMBL573408 CHEMBL575437 CHEMBL572481 CHEMBL1631345 CHEMBL575222 CHEMBL477753 CHEMBL142652 CHEMBL113536 CHEMBL481461 CHEMBL1812995 CHEMBL1812996 CHEMBL452495 CHEMBL470251 CHEMBL501986 CHEMBL358769 CHEMBL419924 CHEMBL1812997 CHEMBL113339 CHEMBL109266 CHEMBL1812999 CHEMBL1813000 CHEMBL1812998 CHEMBL1813001 CHEMBL455619 CHEMBL1242184 CHEMBL518933 CHEMBL1208272 CHEMBL113074 CHEMBL478753 CHEMBL109802 CHEMBL512671 CHEMBL486585 CHEMBL1208254 CHEMBL1387960 CHEMBL488192 CHEMBL1208051 CHEMBL454575 CHEMBL470250 CHEMBL520439 CHEMBL1083413 CHEMBL513583 CHEMBL466368 CHEMBL1760464 CHEMBL487592 CHEMBL1208279 CHEMBL511237 CHEMBL460276 CHEMBL468380 CHEMBL111185 CHEMBL72329 CHEMBL512281 CHEMBL1173632
574 . 1 16 17 0.26 O1-C-C(-O)-C(-O)-C(-O)-C-1-O-c1:c:c:c:c:c:1
#   query=CHEMBL1716637 num hits=8 minimum score=0.80 
#  Using CHEMBL1716637 CHEMBL1429992 CHEMBL1577782 CHEMBL1710186 CHEMBL1883415 CHEMBL1734929 CHEMBL1386076 CHEMBL1581360
575 . 1 15 15 0.05 S=C(-N-c1:c:c:c:c:c:1)-N-C(-C(-C)-C)=O
## Total: 575/523.0s (1.1/s) Complete: 568/313.0s (1.8/s) Incomplete: 0/0.0s Fail: 7 Kill: 0
#   query=CHEMBL1567978 num hits=100 minimum score=0.90 
#  Using CHEMBL1567978 CHEMBL1708489 CHEMBL1351685 CHEMBL1448526 CHEMBL1729359 CHEMBL1575734 CHEMBL1495543 CHEMBL1474327 CHEMBL1396279 CHEMBL1434543 CHEMBL1542612 CHEMBL1417649 CHEMBL1590893 CHEMBL1725728 CHEMBL1517803 CHEMBL1310694 CHEMBL1724566 CHEMBL1375213 CHEMBL1537314 CHEMBL1305486 CHEMBL1884856 CHEMBL1375626 CHEMBL1229712 CHEMBL1390888 CHEMBL1531112 CHEMBL1313860 CHEMBL1525479 CHEMBL1487214 CHEMBL1599628 CHEMBL1434802 CHEMBL1456915 CHEMBL1399889 CHEMBL1359396 CHEMBL1728423 CHEMBL1464082 CHEMBL1529790 CHEMBL1539012 CHEMBL1464904 CHEMBL1376013 CHEMBL1404594 CHEMBL1892327 CHEMBL1489844 CHEMBL1310466 CHEMBL1538534 CHEMBL1410299 CHEMBL1536379 CHEMBL1383490 CHEMBL1564394 CHEMBL1310777 CHEMBL1570111 CHEMBL1381939 CHEMBL1423461 CHEMBL1702040 CHEMBL1469653 CHEMBL1414867 CHEMBL1412113 CHEMBL1312622 CHEMBL1399624 CHEMBL1906436 CHEMBL1550387 CHEMBL1314400 CHEMBL1541807 CHEMBL1510982 CHEMBL1309442 CHEMBL1349726 CHEMBL1468338 CHEMBL1606008 CHEMBL1557826 CHEMBL1568238 CHEMBL1357116 CHEMBL1404362 CHEMBL106410 CHEMBL1514399 CHEMBL1570545 CHEMBL1569549 CHEMBL320933 CHEMBL1723390 CHEMBL1399495 CHEMBL1384385 CHEMBL1591071 CHEMBL391634 CHEMBL1448929 CHEMBL1362314 CHEMBL1443877 CHEMBL1593609 CHEMBL1440382 CHEMBL1584488 CHEMBL107843 CHEMBL1532192 CHEMBL1410898 CHEMBL1317371 CHEMBL1583471 CHEMBL391307 CHEMBL1495055 CHEMBL107153 CHEMBL1599130 CHEMBL320247 CHEMBL404326 CHEMBL1498231 CHEMBL1612191
576 . 1 18 18 0.47 O=c:c:c(:n:c:n-C):n:c:n-C-c1:c:c:c:c:c:1
#   query=CHEMBL171202 num hits=100 minimum score=0.86 
#  Using CHEMBL171202 CHEMBL169561 CHEMBL169010 CHEMBL352353 CHEMBL169521 CHEMBL169841 CHEMBL168858 CHEMBL168449 CHEMBL56873 CHEMBL452819 CHEMBL459041 CHEMBL48208 CHEMBL355329 CHEMBL376524 CHEMBL467872 CHEMBL1831070 CHEMBL300621 CHEMBL26708 CHEMBL27927 CHEMBL28116 CHEMBL27488 CHEMBL54633 CHEMBL59475 CHEMBL282107 CHEMBL282518 CHEMBL331714 CHEMBL446399 CHEMBL280649 CHEMBL318004 CHEMBL386810 CHEMBL611140 CHEMBL611397 CHEMBL611403 CHEMBL414603 CHEMBL409172 CHEMBL1831072 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL440258 CHEMBL1207820 CHEMBL413403 CHEMBL218775 CHEMBL266042 CHEMBL404974 CHEMBL409616 CHEMBL407914 CHEMBL440071 CHEMBL442520 CHEMBL441012 CHEMBL438056 CHEMBL1207775 CHEMBL1206365 CHEMBL414089 CHEMBL437832 CHEMBL413951 CHEMBL1207272 CHEMBL412930 CHEMBL408625 CHEMBL374419 CHEMBL413462 CHEMBL264908 CHEMBL415626 CHEMBL412525 CHEMBL1221933 CHEMBL264780
577 . 1 4 3 0.08 c(:c):c:c
#   query=CHEMBL1467870 num hits=2 minimum score=0.82 
#  Using CHEMBL1467870 CHEMBL1560883
578 . 1 14 14 0.01 N(-O)(-C(-C(-Cl)=C(-Cl)-Cl)=C1-N-C-C-O-1)=O
#   query=CHEMBL1709409 num hits=2 minimum score=0.82 
#  Using CHEMBL1709409 CHEMBL1576803
579 . 1 24 26 0.19 S(-N1-C-C-N(-C(-C=C-c2:c:c:c:c:c:2)=O)-C-C-1)(-c1:s:c:c:c:1)(=O)=O
#   query=CHEMBL1760506 num hits=2 minimum score=0.93 
#  Using CHEMBL1760506 CHEMBL1760507
580 . 1 24 26 0.16 N(-N=C-c1:c:c:c(-C(-O)=O):c:c:1)-C(-c1:c:c:c2:c:c:c:c:c:2:c:1)=O
#   query=CHEMBL1570547 num hits=56 minimum score=0.80 
#  Using CHEMBL1570547 CHEMBL1482462 CHEMBL1542042 CHEMBL1875501 CHEMBL1880088 CHEMBL1887759 CHEMBL1575728 CHEMBL1563143 CHEMBL1521992 CHEMBL1487240 CHEMBL1311758 CHEMBL1897452 CHEMBL1458058 CHEMBL1376629 CHEMBL1534740 CHEMBL1873453 CHEMBL1330138 CHEMBL1572610 CHEMBL1543708 CHEMBL1565226 CHEMBL1402509 CHEMBL1573723 CHEMBL532510 CHEMBL1548846 CHEMBL1423226 CHEMBL1377961 CHEMBL1608918 CHEMBL1505232 CHEMBL1383162 CHEMBL1507268 CHEMBL1378365 CHEMBL1301833 CHEMBL1734770 CHEMBL1569095 CHEMBL1333496 CHEMBL1563479 CHEMBL1382464 CHEMBL1546107 CHEMBL1304244 CHEMBL1538136 CHEMBL1303576 CHEMBL1541021 CHEMBL1419418 CHEMBL1384138 CHEMBL1489513 CHEMBL1732165 CHEMBL1321083 CHEMBL1546353 CHEMBL1876801 CHEMBL1557644 CHEMBL1550255 CHEMBL1893523 CHEMBL1351547 CHEMBL1528635 CHEMBL1344579 CHEMBL1546567
581 . 1 14 13 0.12 O=C(-N(-C)-C(-c:c:c)-C(-N-C-C)=O)-C
#   query=CHEMBL190689 num hits=21 minimum score=0.80 
#  Using CHEMBL190689 CHEMBL372927 CHEMBL363650 CHEMBL189272 CHEMBL192654 CHEMBL433963 CHEMBL192148 CHEMBL190765 CHEMBL190813 CHEMBL193226 CHEMBL190764 CHEMBL189885 CHEMBL370243 CHEMBL193263 CHEMBL366016 CHEMBL195662 CHEMBL190345 CHEMBL366015 CHEMBL372008 CHEMBL372382 CHEMBL373098
582 . 1 38 40 5.38 N(-C(-C)=O)-C(-C1-C-C-C-C-C-1)-C(-N-C(-C(-C1-C-C(-O-c:c:c)-C-C-1-C(-C-C1(-C-C-1)-C(-O)=O)=O)=O)-C(-C)-C)=O
#   query=CHEMBL565997 num hits=100 minimum score=0.83 
#  Using CHEMBL565997 CHEMBL566203 CHEMBL568118 CHEMBL568117 CHEMBL583146 CHEMBL566644 CHEMBL566427 CHEMBL567901 CHEMBL565994 CHEMBL583898 CHEMBL566199 CHEMBL572303 CHEMBL570788 CHEMBL571408 CHEMBL571854 CHEMBL571315 CHEMBL1836503 CHEMBL583460 CHEMBL571868 CHEMBL570561 CHEMBL1630562 CHEMBL571629 CHEMBL570990 CHEMBL570329 CHEMBL570993 CHEMBL572093 CHEMBL1629761 CHEMBL570994 CHEMBL570320 CHEMBL576112 CHEMBL585348 CHEMBL584961 CHEMBL570292 CHEMBL572106 CHEMBL584540 CHEMBL571211 CHEMBL576086 CHEMBL585726 CHEMBL572286 CHEMBL585577 CHEMBL572094 CHEMBL571403 CHEMBL571884 CHEMBL585349 CHEMBL572070 CHEMBL569855 CHEMBL566428 CHEMBL1629714 CHEMBL578626 CHEMBL1632259 CHEMBL1629768 CHEMBL570327 CHEMBL571210 CHEMBL1836504 CHEMBL571835 CHEMBL570995 CHEMBL572310 CHEMBL1629749 CHEMBL572315 CHEMBL572107 CHEMBL585155 CHEMBL585576 CHEMBL577558 CHEMBL571531 CHEMBL1630565 CHEMBL576500 CHEMBL571885 CHEMBL572071 CHEMBL571404 CHEMBL585729 CHEMBL571755 CHEMBL571620 CHEMBL571192 CHEMBL572325 CHEMBL571627 CHEMBL578417 CHEMBL1632265 CHEMBL582821 CHEMBL1630572 CHEMBL571197 CHEMBL583911 CHEMBL1632270 CHEMBL570090 CHEMBL571834 CHEMBL583910 CHEMBL571460 CHEMBL571646 CHEMBL571425 CHEMBL1630569 CHEMBL1632250 CHEMBL1632267 CHEMBL579035 CHEMBL569857 CHEMBL571461 CHEMBL1630560 CHEMBL1630564 CHEMBL1632254 CHEMBL572299 CHEMBL578202 CHEMBL572281
583 . 1 16 17 0.25 N(-O)(-c1:n:c2-O-C-C(-O-C-c:c)-C-n:2:c:1)=O
#   query=CHEMBL485 num hits=100 minimum score=0.96 
#  Using CHEMBL485 CHEMBL26254 CHEMBL25917 CHEMBL25918 CHEMBL27017 CHEMBL29548 CHEMBL281556 CHEMBL282377 CHEMBL413092 CHEMBL1202486 CHEMBL1202485 CHEMBL22919 CHEMBL1336981 CHEMBL70 CHEMBL69636 CHEMBL343275 CHEMBL283865 CHEMBL199931 CHEMBL20571 CHEMBL1271271 CHEMBL412301 CHEMBL1227 CHEMBL1091995 CHEMBL610906 CHEMBL1415 CHEMBL358043 CHEMBL1417 CHEMBL85457 CHEMBL211576 CHEMBL385048 CHEMBL214040 CHEMBL1418 CHEMBL213228 CHEMBL342154 CHEMBL379928 CHEMBL440694 CHEMBL137150 CHEMBL1269637 CHEMBL408422 CHEMBL209751 CHEMBL85089 CHEMBL43198 CHEMBL333959 CHEMBL304286 CHEMBL211374 CHEMBL440787 CHEMBL1329 CHEMBL410907 CHEMBL19416 CHEMBL20284 CHEMBL280206 CHEMBL20056 CHEMBL163490 CHEMBL61127 CHEMBL119692 CHEMBL160080 CHEMBL277019 CHEMBL82576 CHEMBL1094466 CHEMBL59280 CHEMBL301038 CHEMBL354566 CHEMBL505011 CHEMBL19905 CHEMBL20026 CHEMBL269664 CHEMBL119332 CHEMBL605223 CHEMBL58589 CHEMBL594124 CHEMBL1094468 CHEMBL1202393 CHEMBL57896 CHEMBL593895 CHEMBL143445 CHEMBL287413 CHEMBL576534 CHEMBL1094163 CHEMBL1094469 CHEMBL348823 CHEMBL29772 CHEMBL27465 CHEMBL1204102 CHEMBL332927 CHEMBL516552 CHEMBL277021 CHEMBL1169583 CHEMBL611421 CHEMBL35832 CHEMBL64112 CHEMBL151299 CHEMBL151581 CHEMBL357548 CHEMBL356476 CHEMBL333965 CHEMBL49029 CHEMBL19898 CHEMBL83413 CHEMBL1169584 CHEMBL1169579
584 . 1 18 20 4.34 N1-C-C-C2(-c3:c(-C):c:c:c:c:3-O-C-2-C-C)-C(-C)-C-1
#   query=CHEMBL1080191 num hits=67 minimum score=0.80 
#  Using CHEMBL1080191 CHEMBL1082109 CHEMBL1080360 CHEMBL1080668 CHEMBL1081573 CHEMBL1081198 CHEMBL1081948 CHEMBL1080000 CHEMBL1079811 CHEMBL1080670 CHEMBL1080362 CHEMBL1080206 CHEMBL1079751 CHEMBL1079501 CHEMBL1079500 CHEMBL1079502 CHEMBL1082113 CHEMBL1080359 CHEMBL1081740 CHEMBL1081916 CHEMBL1080024 CHEMBL1081944 CHEMBL1082108 CHEMBL1080183 CHEMBL1079850 CHEMBL1081568 CHEMBL1079810 CHEMBL1081062 CHEMBL1080640 CHEMBL1080190 CHEMBL1081753 CHEMBL1082107 CHEMBL1080205 CHEMBL1080841 CHEMBL1080530 CHEMBL1081205 CHEMBL1079448 CHEMBL1081402 CHEMBL1080019 CHEMBL1080669 CHEMBL1080004 CHEMBL1079750 CHEMBL1080353 CHEMBL1081025 CHEMBL1081754 CHEMBL1079846 CHEMBL1081024 CHEMBL1079621 CHEMBL1080182 CHEMBL1079794 CHEMBL1080639 CHEMBL1081061 CHEMBL1081403 CHEMBL1075666 CHEMBL1079960 CHEMBL1076138 CHEMBL1079795 CHEMBL1079452 CHEMBL1080207 CHEMBL1075667 CHEMBL1081013 CHEMBL1081228 CHEMBL1079648 CHEMBL1079796 CHEMBL1079964 CHEMBL1079963 CHEMBL1081054
585 . 1 17 19 0.57 N(-C)-c1:n:c(-c2:c:c:c:c:c:2):c:n2:c:c:n:c:2:1
#   query=CHEMBL16221 num hits=2 minimum score=0.87 
#  Using CHEMBL16221 CHEMBL15997
586 . 1 22 25 0.43 O=C1-c2:c:c(-N3-C-C-C-C-3):c:c:c:2-N-C(-c2:c:c:c:c:c:2)-C-1
#   query=CHEMBL416872 num hits=24 minimum score=0.80 
#  Using CHEMBL416872 CHEMBL62384 CHEMBL65291 CHEMBL424230 CHEMBL64594 CHEMBL63308 CHEMBL65105 CHEMBL63445 CHEMBL291412 CHEMBL157576 CHEMBL65876 CHEMBL62827 CHEMBL1183569 CHEMBL343321 CHEMBL138971 CHEMBL62628 CHEMBL141289 CHEMBL22599 CHEMBL294775 CHEMBL302397 CHEMBL294546 CHEMBL138591 CHEMBL70963 CHEMBL65404
587 . 1 21 22 0.24 N1-O-C(-C-C(-N-C-C-C)=O)-C-C=1-c1:c:c:c(-C(-N)=N):c:c:1
#   query=CHEMBL1413659 num hits=14 minimum score=0.83 
#  Using CHEMBL1413659 CHEMBL1501656 CHEMBL1346757 CHEMBL1403763 CHEMBL1733327 CHEMBL1391812 CHEMBL1331259 CHEMBL1882838 CHEMBL1705875 CHEMBL1724783 CHEMBL1600627 CHEMBL1546893 CHEMBL1328580 CHEMBL1299638
588 . 1 16 17 0.10 O-c1:n:c(-N-N):n:n:c:1-C-c1:c:c:c:c:c:1
#   query=CHEMBL1722188 num hits=86 minimum score=0.80 
#  Using CHEMBL1722188 CHEMBL1717239 CHEMBL1546027 CHEMBL247938 CHEMBL1550346 CHEMBL1698640 CHEMBL248140 CHEMBL253671 CHEMBL248345 CHEMBL1528506 CHEMBL1302554 CHEMBL248344 CHEMBL1473040 CHEMBL253462 CHEMBL254146 CHEMBL402768 CHEMBL253259 CHEMBL1533868 CHEMBL1367394 CHEMBL246923 CHEMBL395422 CHEMBL1530342 CHEMBL1452967 CHEMBL1709122 CHEMBL1370038 CHEMBL1349115 CHEMBL1711970 CHEMBL1719466 CHEMBL1562930 CHEMBL1427695 CHEMBL1322273 CHEMBL1366941 CHEMBL254340 CHEMBL1610601 CHEMBL269477 CHEMBL1730983 CHEMBL1704131 CHEMBL1509132 CHEMBL586137 CHEMBL1411444 CHEMBL530018 CHEMBL1572779 CHEMBL1605344 CHEMBL1885085 CHEMBL1715475 CHEMBL439248 CHEMBL253260 CHEMBL1585910 CHEMBL253461 CHEMBL1351942 CHEMBL253463 CHEMBL1901449 CHEMBL1318696 CHEMBL1362253 CHEMBL1890341 CHEMBL1404966 CHEMBL1452558 CHEMBL1453741 CHEMBL1443028 CHEMBL1430271 CHEMBL1453703 CHEMBL1889692 CHEMBL1458438 CHEMBL1517610 CHEMBL246093 CHEMBL1734651 CHEMBL1464538 CHEMBL1452772 CHEMBL1724940 CHEMBL1731899 CHEMBL1474221 CHEMBL1471528 CHEMBL1346333 CHEMBL1722069 CHEMBL1375194 CHEMBL1730916 CHEMBL1569729 CHEMBL1489429 CHEMBL1442728 CHEMBL1536618 CHEMBL1726089 CHEMBL585657 CHEMBL1894851 CHEMBL1600467 CHEMBL1360769 CHEMBL1442010
589 . 1 17 17 0.21 S(-N(-C-C)-C-C)(-c1:c:c:c:c(-C(-N)=O):c:1)(=O)=O
#   query=CHEMBL1497757 num hits=5 minimum score=0.81 
#  Using CHEMBL1497757 CHEMBL1335689 CHEMBL1893516 CHEMBL1537647 CHEMBL1547089
590 . 1 16 16 0.03 O-N(-c1:n:n(-C-C(-N-c:n:c:c)=O):c:c:1)=O
#   query=CHEMBL357782 num hits=2 minimum score=0.81 
#  Using CHEMBL357782 CHEMBL112427
591 . 1 16 17 0.05 o1:c2:c:c:c:c:c:2:n:c:1-S-C-c:c:c:c:c
#   query=CHEMBL283688 num hits=100 minimum score=0.81 
#  Using CHEMBL26051 CHEMBL283688 CHEMBL24437 CHEMBL26228 CHEMBL24439 CHEMBL24153 CHEMBL24103 CHEMBL25997 CHEMBL281893 CHEMBL24318 CHEMBL280994 CHEMBL422398 CHEMBL24215 CHEMBL25831 CHEMBL284432 CHEMBL282192 CHEMBL24379 CHEMBL24617 CHEMBL24166 CHEMBL26007 CHEMBL24654 CHEMBL168123 CHEMBL168918 CHEMBL418752 CHEMBL24372 CHEMBL167767 CHEMBL24796 CHEMBL422043 CHEMBL25928 CHEMBL280837 CHEMBL283012 CHEMBL167162 CHEMBL167637 CHEMBL352304 CHEMBL285126 CHEMBL280738 CHEMBL26117 CHEMBL24106 CHEMBL24100 CHEMBL24657 CHEMBL24772 CHEMBL278798 CHEMBL167075 CHEMBL24125 CHEMBL24492 CHEMBL283428 CHEMBL167279 CHEMBL355469 CHEMBL286514 CHEMBL26043 CHEMBL26063 CHEMBL26450 CHEMBL24559 CHEMBL26403 CHEMBL26340 CHEMBL285102 CHEMBL350603 CHEMBL168763 CHEMBL353636 CHEMBL139247 CHEMBL24160 CHEMBL280736 CHEMBL26161 CHEMBL281766 CHEMBL66348 CHEMBL282550 CHEMBL168879 CHEMBL168772 CHEMBL424544 CHEMBL169464 CHEMBL286889 CHEMBL435463 CHEMBL352359 CHEMBL25241 CHEMBL281220 CHEMBL354135 CHEMBL69990 CHEMBL166451 CHEMBL351371 CHEMBL302112 CHEMBL24257 CHEMBL26174 CHEMBL24535 CHEMBL24284 CHEMBL168720 CHEMBL352587 CHEMBL26407 CHEMBL24800 CHEMBL169050 CHEMBL352631 CHEMBL24165 CHEMBL26060 CHEMBL168324 CHEMBL355417 CHEMBL354511 CHEMBL430540 CHEMBL169082 CHEMBL168727 CHEMBL24156 CHEMBL352547
592 . 1 20 20 0.27 S(-N-C(-C-C-C)-C(-N(-C)-C-C)=O)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL82306 num hits=22 minimum score=0.80 
#  Using CHEMBL82306 CHEMBL78652 CHEMBL81406 CHEMBL311437 CHEMBL79777 CHEMBL82544 CHEMBL82198 CHEMBL78873 CHEMBL419100 CHEMBL78658 CHEMBL81161 CHEMBL78936 CHEMBL78908 CHEMBL82543 CHEMBL1596578 CHEMBL1258188 CHEMBL1369995 CHEMBL1464827 CHEMBL145263 CHEMBL1876969 CHEMBL1433677 CHEMBL1548614
593 . 1 18 20 0.29 o1:c(:c(-c2:c:c:c:c:c:2):c(-C):c2:c:c:c:c:c:1:2)=O
#   query=CHEMBL1215558 num hits=28 minimum score=0.80 
#  Using CHEMBL1215558 CHEMBL1215560 CHEMBL1215557 CHEMBL1215559 CHEMBL1215336 CHEMBL1215337 CHEMBL1215416 CHEMBL1215335 CHEMBL1215413 CHEMBL1215561 CHEMBL1215414 CHEMBL1215493 CHEMBL1215412 CHEMBL1215489 CHEMBL1215058 CHEMBL1215268 CHEMBL1215204 CHEMBL1215334 CHEMBL1215202 CHEMBL1215203 CHEMBL1215267 CHEMBL1215332 CHEMBL1215205 CHEMBL1215490 CHEMBL1215333 CHEMBL1215266 CHEMBL1215062 CHEMBL1215417
594 . 1 16 16 0.09 Br-c1:c:n:c(-C#N):n:c:1-N(-N-C=O)-C-C-C
#   query=CHEMBL1897696 num hits=5 minimum score=0.80 
#  Using CHEMBL1897696 CHEMBL1602061 CHEMBL1482772 CHEMBL1863887 CHEMBL1590118
595 . 1 22 22 0.11 N(-C)(-C-C)-C(-C-O-C(-C-N-C(-c1:c:c:c:c:c:1-O-C)=O)=O)=O
#   query=CHEMBL1429075 num hits=7 minimum score=0.85 
#  Using CHEMBL1429075 CHEMBL1309285 CHEMBL1423806 CHEMBL1346489 CHEMBL1360690 CHEMBL1580801 CHEMBL1489854
596 . 1 21 22 0.20 N(-N-C(-c1:c:c:c:c:c:1)=O)-C(-C1-C-C=C-C-C-1-C(-O)=O)=O
#   query=CHEMBL1819529 num hits=6 minimum score=0.82 
#  Using CHEMBL1819529 CHEMBL1819530 CHEMBL175526 CHEMBL1819527 CHEMBL1819528 CHEMBL175525
597 . 1 17 18 0.07 O-c1:c:c(-C=C-c2:c:c:c(-O):c:c:2):c:c(-O):c:1
#   query=CHEMBL601908 num hits=100 minimum score=0.96 
#  Using CHEMBL601908 CHEMBL590007 CHEMBL590006 CHEMBL589298 CHEMBL602111 CHEMBL589927 CHEMBL590005 CHEMBL601910 CHEMBL602108 CHEMBL590008 CHEMBL589930 CHEMBL589597 CHEMBL589616 CHEMBL602109 CHEMBL589697 CHEMBL602110 CHEMBL538415 CHEMBL590009 CHEMBL590261 CHEMBL590328 CHEMBL601909 CHEMBL602112 CHEMBL601271 CHEMBL590140 CHEMBL561406 CHEMBL601487 CHEMBL601447 CHEMBL601704 CHEMBL590364 CHEMBL590742 CHEMBL589824 CHEMBL590254 CHEMBL601482 CHEMBL598387 CHEMBL597772 CHEMBL590741 CHEMBL590208 CHEMBL601693 CHEMBL598594 CHEMBL561810 CHEMBL590001 CHEMBL590002 CHEMBL556522 CHEMBL590194 CHEMBL590262 CHEMBL597980 CHEMBL589554 CHEMBL539732 CHEMBL601272 CHEMBL589719 CHEMBL604288 CHEMBL590743 CHEMBL539734 CHEMBL599422 CHEMBL590418 CHEMBL589817 CHEMBL540673 CHEMBL556330 CHEMBL601488 CHEMBL590258 CHEMBL539983 CHEMBL589804 CHEMBL589519 CHEMBL606408 CHEMBL589198 CHEMBL601486 CHEMBL590673 CHEMBL590039 CHEMBL589971 CHEMBL589335 CHEMBL589518 CHEMBL589520 CHEMBL601692 CHEMBL590745 CHEMBL589897 CHEMBL589961 CHEMBL589584 CHEMBL601694 CHEMBL601478 CHEMBL598386 CHEMBL551020 CHEMBL590003 CHEMBL601696 CHEMBL559259 CHEMBL540736 CHEMBL553856 CHEMBL601276 CHEMBL559126 CHEMBL570295 CHEMBL589889 CHEMBL601698 CHEMBL556142 CHEMBL552022 CHEMBL563183 CHEMBL589828 CHEMBL589550 CHEMBL601904 CHEMBL601903 CHEMBL590004 CHEMBL541745
598 . 1 36 38 10.31 N1(-C-C-N(-C(-C(-N-C(-c2:n:c(-c3:c:c:c:c:c:3):c:c(-N-C):c:2)=O)-C-C-C(-O)=O)=O)-C-C-1)-C(-O-C-C)=O
#   query=CHEMBL1874017 num hits=100 minimum score=0.88 
#  Using CHEMBL1874017 CHEMBL1903536 CHEMBL1590776 CHEMBL1405017 CHEMBL1591036 CHEMBL1412375 CHEMBL1376652 CHEMBL1513548 CHEMBL1516452 CHEMBL1356560 CHEMBL1475264 CHEMBL1880853 CHEMBL1569051 CHEMBL1483997 CHEMBL1864452 CHEMBL1515887 CHEMBL1574419 CHEMBL1605589 CHEMBL1332599 CHEMBL1315172 CHEMBL1531095 CHEMBL1338797 CHEMBL1561115 CHEMBL533698 CHEMBL1711395 CHEMBL1360189 CHEMBL1465771 CHEMBL1589823 CHEMBL1513724 CHEMBL294002 CHEMBL1571188 CHEMBL1333942 CHEMBL1718730 CHEMBL1436847 CHEMBL1483743 CHEMBL1542905 CHEMBL1341707 CHEMBL1545840 CHEMBL1528474 CHEMBL1481482 CHEMBL1602492 CHEMBL1592828 CHEMBL1596973 CHEMBL1402004 CHEMBL1591665 CHEMBL1409467 CHEMBL1598542 CHEMBL1337901 CHEMBL1478814 CHEMBL567099 CHEMBL1707452 CHEMBL1394218 CHEMBL1451728 CHEMBL1565270 CHEMBL1469245 CHEMBL1460963 CHEMBL1494901 CHEMBL1587053 CHEMBL1378534 CHEMBL1699190 CHEMBL1567490 CHEMBL1899421 CHEMBL1606809 CHEMBL1377091 CHEMBL1316902 CHEMBL1395728 CHEMBL1381397 CHEMBL1332760 CHEMBL1329573 CHEMBL1359014 CHEMBL1668496 CHEMBL1699813 CHEMBL1473614 CHEMBL1492068 CHEMBL1346737 CHEMBL1490396 CHEMBL1396748 CHEMBL1519591 CHEMBL1488758 CHEMBL1527072 CHEMBL1361817 CHEMBL1459483 CHEMBL1577943 CHEMBL1525940 CHEMBL1354805 CHEMBL1301931 CHEMBL1566212 CHEMBL1311756 CHEMBL1566668 CHEMBL1381373 CHEMBL1324237 CHEMBL1452693 CHEMBL598014 CHEMBL1543881 CHEMBL1358766 CHEMBL1365120 CHEMBL1573169 CHEMBL1609021 CHEMBL1452961 CHEMBL1327060
599 . 1 13 13 0.16 s1:c(-C-C):c(-C):c(-C=O):c:1-N-C=O
#   query=CHEMBL406003 num hits=3 minimum score=0.89 
#  Using CHEMBL406003 CHEMBL408396 CHEMBL271107
600 . 1 18 20 0.15 N1(-C-c2:c:c:c:c:c:2)-C-C-N(-c2:c:c:c:c:c:2)-C-1
## Total: 600/547.3s (1.1/s) Complete: 593/337.3s (1.8/s) Incomplete: 0/0.0s Fail: 7 Kill: 0
#   query=CHEMBL1583753 num hits=9 minimum score=0.83 
#  Using CHEMBL1583753 CHEMBL1459274 CHEMBL1538648 CHEMBL1501472 CHEMBL1348812 CHEMBL1447420 CHEMBL1353338 CHEMBL1309512 CHEMBL1602227
601 . 1 23 25 0.38 S(-c1:n:c2:c:c(-O-C):c:c:c:2:c(-c2:c:c:c:c:c:2):c:1)-C-C(-N)=O
#   query=CHEMBL540825 num hits=2 minimum score=0.89 
#  Using CHEMBL540825 CHEMBL542642
602 . 1 17 18 0.05 N(-O-C-C)=C(-c1:c:c:c:c:c:1)-c1:c:c:c:c:c:1
#   query=CHEMBL151136 num hits=2 minimum score=0.81 
#  Using CHEMBL151136 CHEMBL346153
603 . 1 17 18 0.04 N1(-C-C-C-C-1)-C-C-N(-C)-C-C-c1:c:c:c:c:c:1
#   query=CHEMBL1352777 num hits=3 minimum score=0.82 
#  Using CHEMBL1352777 CHEMBL1568999 CHEMBL1339811
604 . 1 20 21 0.07 N(-C1-C-C-C-C-C-1)-C(-N-C-C-c1:c:c:c(-O-C):c:c:1)=O
#   query=CHEMBL8735 num hits=19 minimum score=0.80 
#  Using CHEMBL8735 CHEMBL8912 CHEMBL8988 CHEMBL8887 CHEMBL267978 CHEMBL9000 CHEMBL274800 CHEMBL113159 CHEMBL406693 CHEMBL1383965 CHEMBL56157 CHEMBL57226 CHEMBL8664 CHEMBL191891 CHEMBL261922 CHEMBL8812 CHEMBL1300096 CHEMBL161144 CHEMBL459543
605 . 1 15 16 0.10 O=C(-N-C-C-C)-c1:n:c2:c:c:c:c:c:2:c:1
#   query=CHEMBL1377586 num hits=9 minimum score=0.81 
#  Using CHEMBL1377586 CHEMBL1491209 CHEMBL1564669 CHEMBL1733899 CHEMBL1880643 CHEMBL1344418 CHEMBL1477203 CHEMBL1736589 CHEMBL1714221
606 . 1 18 20 0.26 S(-C)-c1:n:c(-c2:c:c:c:c:c:2):n:c2:c:c:c:c:c:2:1
#   query=CHEMBL590852 num hits=100 minimum score=0.93 
#  Using CHEMBL590852 CHEMBL601076 CHEMBL600871 CHEMBL603948 CHEMBL590959 CHEMBL590820 CHEMBL600872 CHEMBL559226 CHEMBL1673356 CHEMBL1673355 CHEMBL1240710 CHEMBL446923 CHEMBL296823 CHEMBL524314 CHEMBL1256090 CHEMBL301397 CHEMBL453717 CHEMBL600870 CHEMBL1775066 CHEMBL1775059 CHEMBL50798 CHEMBL50405 CHEMBL264650 CHEMBL296708 CHEMBL298522 CHEMBL301917 CHEMBL222298 CHEMBL222299 CHEMBL222293 CHEMBL435138 CHEMBL1256089 CHEMBL472229 CHEMBL1651740 CHEMBL228064 CHEMBL389171 CHEMBL438661 CHEMBL415636 CHEMBL436795 CHEMBL429701 CHEMBL228065 CHEMBL1275872 CHEMBL1162069 CHEMBL589515 CHEMBL1213701 CHEMBL1688446 CHEMBL524714 CHEMBL502068 CHEMBL502678 CHEMBL507950 CHEMBL427205 CHEMBL301069 CHEMBL430582 CHEMBL500703 CHEMBL1256068 CHEMBL526186 CHEMBL1688448 CHEMBL387863 CHEMBL227756 CHEMBL415637 CHEMBL500302 CHEMBL1775060 CHEMBL227523 CHEMBL1275692 CHEMBL1214077 CHEMBL429380 CHEMBL1275693 CHEMBL1275687 CHEMBL1275690 CHEMBL389943 CHEMBL1275691 CHEMBL1275689 CHEMBL1275688 CHEMBL458850 CHEMBL343379 CHEMBL267010 CHEMBL57322 CHEMBL261378 CHEMBL1688451 CHEMBL1688440 CHEMBL444187 CHEMBL501524 CHEMBL458851 CHEMBL52302 CHEMBL1790764 CHEMBL51524 CHEMBL389262 CHEMBL504902 CHEMBL452350 CHEMBL405795 CHEMBL336027 CHEMBL525762 CHEMBL506513 CHEMBL499368 CHEMBL503894 CHEMBL526894 CHEMBL525063 CHEMBL506459 CHEMBL524316 CHEMBL1256069 CHEMBL448095
607 . 1 18 19 0.80 O=C(-N-C(-C-c1:c2:c:c:c:c:c:2:n:c:1)-C(-N)=O)-C
#   query=CHEMBL475018 num hits=100 minimum score=0.96 
#  Using CHEMBL475018 CHEMBL516232 CHEMBL474846 CHEMBL1090181 CHEMBL1090521 CHEMBL525406 CHEMBL474988 CHEMBL1092388 CHEMBL1090549 CHEMBL1089858 CHEMBL1092387 CHEMBL1092900 CHEMBL1092855 CHEMBL1092634 CHEMBL480590 CHEMBL1091573 CHEMBL515122 CHEMBL475816 CHEMBL1091572 CHEMBL1092559 CHEMBL1091530 CHEMBL1089859 CHEMBL1092876 CHEMBL1092854 CHEMBL1089121 CHEMBL1089120 CHEMBL1089802 CHEMBL1092633 CHEMBL1090870 CHEMBL1090550 CHEMBL242022 CHEMBL268814 CHEMBL409046 CHEMBL413230 CHEMBL385985 CHEMBL411973 CHEMBL259632 CHEMBL348268 CHEMBL1223831 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL292396 CHEMBL1195243 CHEMBL409210 CHEMBL406900 CHEMBL608550 CHEMBL195703 CHEMBL373146 CHEMBL1223832 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL436898 CHEMBL437607 CHEMBL454044 CHEMBL468719 CHEMBL467872 CHEMBL1207498
608 . 1 5 4 0.10 C(-C)(-C)-C-C
#   query=CHEMBL37267 num hits=26 minimum score=0.81 
#  Using CHEMBL37267 CHEMBL291057 CHEMBL36787 CHEMBL36646 CHEMBL36207 CHEMBL37393 CHEMBL38382 CHEMBL37157 CHEMBL37155 CHEMBL36838 CHEMBL415694 CHEMBL37266 CHEMBL37659 CHEMBL37484 CHEMBL36957 CHEMBL36894 CHEMBL37571 CHEMBL37978 CHEMBL286697 CHEMBL37213 CHEMBL36156 CHEMBL37156 CHEMBL287925 CHEMBL416592 CHEMBL34531 CHEMBL440103
609 . 1 18 17 0.05 O(-C)-C(-C=C(-C)-C=C-C-C(-C)-C-C-C-C(-C)-C)=O
#   query=CHEMBL1368051 num hits=100 minimum score=0.90 
#  Using CHEMBL1368051 CHEMBL1323282 CHEMBL1322046 CHEMBL1578646 CHEMBL1303600 CHEMBL1495700 CHEMBL1593171 CHEMBL1528537 CHEMBL1331581 CHEMBL1535868 CHEMBL1486970 CHEMBL1511749 CHEMBL1449928 CHEMBL1370828 CHEMBL1413696 CHEMBL1477427 CHEMBL1404572 CHEMBL1443964 CHEMBL1487118 CHEMBL1450385 CHEMBL1449527 CHEMBL1490513 CHEMBL1456730 CHEMBL1479045 CHEMBL1341583 CHEMBL1310100 CHEMBL1320574 CHEMBL1452954 CHEMBL1367907 CHEMBL1369102 CHEMBL1358243 CHEMBL1369784 CHEMBL1329610 CHEMBL1437782 CHEMBL1408237 CHEMBL1447002 CHEMBL1365523 CHEMBL1370137 CHEMBL1434232 CHEMBL1723021 CHEMBL266880 CHEMBL415777 CHEMBL414522 CHEMBL436898 CHEMBL437607 CHEMBL1207498 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL414770 CHEMBL412044 CHEMBL386908 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL415378 CHEMBL413822 CHEMBL407705 CHEMBL386208 CHEMBL406224 CHEMBL406174 CHEMBL411198 CHEMBL413217 CHEMBL454875 CHEMBL454618 CHEMBL454360 CHEMBL476540 CHEMBL610800 CHEMBL390173 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500
610 . 1 6 5 0.10 C(-C)(-C)-C-C-C
#   query=CHEMBL203351 num hits=10 minimum score=0.80 
#  Using CHEMBL203351 CHEMBL206336 CHEMBL382698 CHEMBL205249 CHEMBL380359 CHEMBL205717 CHEMBL205137 CHEMBL203370 CHEMBL479242 CHEMBL484946
611 . 1 18 20 0.22 n1(-c2:c:c:c(-O):c:c:2):c(:c2:c:c:c:c:c:2:n:c:1)=O
#   query=CHEMBL1544007 num hits=53 minimum score=0.80 
#  Using CHEMBL1544007 CHEMBL1351810 CHEMBL1533745 CHEMBL1316900 CHEMBL1477139 CHEMBL1698347 CHEMBL1561708 CHEMBL530801 CHEMBL1475276 CHEMBL1524151 CHEMBL1578858 CHEMBL1703225 CHEMBL1564856 CHEMBL1506614 CHEMBL1354948 CHEMBL1593302 CHEMBL592081 CHEMBL1457434 CHEMBL1705778 CHEMBL1579069 CHEMBL1433480 CHEMBL1716769 CHEMBL1328925 CHEMBL1356405 CHEMBL1360323 CHEMBL1372834 CHEMBL111316 CHEMBL1490552 CHEMBL1463173 CHEMBL1311822 CHEMBL1279 CHEMBL1200371 CHEMBL1439532 CHEMBL1356414 CHEMBL1357784 CHEMBL1589240 CHEMBL1470371 CHEMBL1500816 CHEMBL1473335 CHEMBL281719 CHEMBL1365064 CHEMBL1360141 CHEMBL1486790 CHEMBL1576128 CHEMBL1419477 CHEMBL1314226 CHEMBL244328 CHEMBL1577210 CHEMBL1430454 CHEMBL1427964 CHEMBL1384589 CHEMBL1607537 CHEMBL1583874
612 . 1 14 15 0.29 n:c1-C-C-C-C-c:1:c1:c:c:c:c(-C):c:1
#   query=CHEMBL263625 num hits=100 minimum score=0.90 
#  Using CHEMBL263625 CHEMBL268561 CHEMBL438567 CHEMBL440426 CHEMBL429374 CHEMBL409291 CHEMBL409322 CHEMBL411048 CHEMBL410690 CHEMBL411097 CHEMBL415650 CHEMBL266189 CHEMBL428821 CHEMBL411589 CHEMBL437920 CHEMBL428140 CHEMBL411361 CHEMBL429242 CHEMBL269724 CHEMBL411914 CHEMBL408467 CHEMBL428126 CHEMBL425940 CHEMBL384047 CHEMBL430345 CHEMBL439167 CHEMBL446687 CHEMBL265424 CHEMBL385599 CHEMBL262404 CHEMBL384249 CHEMBL216995 CHEMBL429551 CHEMBL414576 CHEMBL280472 CHEMBL412247 CHEMBL406591 CHEMBL265608 CHEMBL410941 CHEMBL214619 CHEMBL440806 CHEMBL441932 CHEMBL430080 CHEMBL410918 CHEMBL385749 CHEMBL373490 CHEMBL429905 CHEMBL382561 CHEMBL437274 CHEMBL217721 CHEMBL410260 CHEMBL439478 CHEMBL412075 CHEMBL428276 CHEMBL266077 CHEMBL440065 CHEMBL440078 CHEMBL427920 CHEMBL386822 CHEMBL429729 CHEMBL265642 CHEMBL439114 CHEMBL429720 CHEMBL525439 CHEMBL439311 CHEMBL438767 CHEMBL413690 CHEMBL427624 CHEMBL427661 CHEMBL204810 CHEMBL409745 CHEMBL409392 CHEMBL440613 CHEMBL437062 CHEMBL409323 CHEMBL441924 CHEMBL409644 CHEMBL407866 CHEMBL438276 CHEMBL441585 CHEMBL439525 CHEMBL437533 CHEMBL410749 CHEMBL379910 CHEMBL448869 CHEMBL425080 CHEMBL440060 CHEMBL439288 CHEMBL414312 CHEMBL414332 CHEMBL265423 CHEMBL266246 CHEMBL409301 CHEMBL409456 CHEMBL442503 CHEMBL436926 CHEMBL266409 CHEMBL441008 CHEMBL265504 CHEMBL437464
613 . 1 28 27 8.76 O=C(-N-C(-C-C)-C(-N-C(-C-C)-C(-N-C(-C)-C=O)=O)=O)-C(-N-C(-C-N)=O)-C-C-C
#   query=CHEMBL267899 num hits=100 minimum score=0.81 
#  Using CHEMBL267899 CHEMBL231703 CHEMBL267898 CHEMBL282447 CHEMBL335391 CHEMBL313508 CHEMBL24855 CHEMBL133324 CHEMBL27326 CHEMBL1790652 CHEMBL406209 CHEMBL281159 CHEMBL49173 CHEMBL1790645 CHEMBL334671 CHEMBL233023 CHEMBL233025 CHEMBL410416 CHEMBL397993 CHEMBL48179 CHEMBL78699 CHEMBL311875 CHEMBL1790666 CHEMBL25206 CHEMBL289471 CHEMBL262792 CHEMBL1790664 CHEMBL1790673 CHEMBL232821 CHEMBL397991 CHEMBL397992 CHEMBL135968 CHEMBL267671 CHEMBL412828 CHEMBL428007 CHEMBL266194 CHEMBL428269 CHEMBL264588 CHEMBL23596 CHEMBL419107 CHEMBL287127 CHEMBL290156 CHEMBL288556 CHEMBL27269 CHEMBL37694 CHEMBL78505 CHEMBL21001 CHEMBL216903 CHEMBL134160 CHEMBL310868 CHEMBL35927 CHEMBL39728 CHEMBL432288 CHEMBL264464 CHEMBL291220 CHEMBL216581 CHEMBL84694 CHEMBL408272 CHEMBL1790885 CHEMBL1790871 CHEMBL37205 CHEMBL1790649 CHEMBL288120 CHEMBL405679 CHEMBL384606 CHEMBL134548 CHEMBL291048 CHEMBL263435 CHEMBL309955 CHEMBL289748 CHEMBL23221 CHEMBL438013 CHEMBL72474 CHEMBL305463 CHEMBL1790988 CHEMBL71913 CHEMBL232820 CHEMBL81942 CHEMBL291000 CHEMBL39360 CHEMBL182102 CHEMBL1766937 CHEMBL183059 CHEMBL1790879 CHEMBL87772 CHEMBL1790607 CHEMBL266307 CHEMBL1790869 CHEMBL309675 CHEMBL21196 CHEMBL263431 CHEMBL430555 CHEMBL1790229 CHEMBL290127 CHEMBL216568 CHEMBL324504 CHEMBL404977 CHEMBL1790887 CHEMBL405694 CHEMBL133427
614 . 1 14 13 0.33 N(-C(-C(-N-C-C-C-C)-C-C)=O)-C(-C)-C
#   query=CHEMBL158151 num hits=3 minimum score=0.81 
#  Using CHEMBL158151 CHEMBL155902 CHEMBL155330
615 . 1 31 31 3.41 I-c1:c:c:c:c:c:1-C(-O-C(-C)-C-C-C-C(-C-C)-C(-C-C=C)-C(-C-C)-C(-C)-C-C-C-C)=O
#   query=CHEMBL23456 num hits=100 minimum score=0.82 
#  Using CHEMBL23456 CHEMBL180330 CHEMBL382002 CHEMBL286759 CHEMBL314618 CHEMBL381183 CHEMBL210493 CHEMBL207385 CHEMBL84358 CHEMBL83783 CHEMBL286378 CHEMBL83495 CHEMBL312702 CHEMBL83793 CHEMBL82471 CHEMBL589923 CHEMBL79468 CHEMBL23678 CHEMBL209246 CHEMBL84534 CHEMBL82094 CHEMBL1422416 CHEMBL1865013 CHEMBL82052 CHEMBL1868968 CHEMBL445364 CHEMBL1317138 CHEMBL1358559 CHEMBL210810 CHEMBL1601993 CHEMBL1473066 CHEMBL1899575 CHEMBL1513587 CHEMBL1529742 CHEMBL1400877 CHEMBL312102 CHEMBL378109 CHEMBL1877498 CHEMBL313624 CHEMBL23401 CHEMBL207156 CHEMBL209348 CHEMBL179469 CHEMBL1554239 CHEMBL210282 CHEMBL1318663 CHEMBL1870401 CHEMBL1551519 CHEMBL1433632 CHEMBL1454750 CHEMBL314269 CHEMBL1437120 CHEMBL377202 CHEMBL283950 CHEMBL263503 CHEMBL338559 CHEMBL1317139 CHEMBL1398382 CHEMBL1328687 CHEMBL1357448 CHEMBL1394074 CHEMBL84217 CHEMBL1518019 CHEMBL80045 CHEMBL379904 CHEMBL1553729 CHEMBL1551087 CHEMBL443548 CHEMBL366702 CHEMBL1358495 CHEMBL207134 CHEMBL1557788 CHEMBL1704546 CHEMBL82106 CHEMBL314697 CHEMBL79826 CHEMBL1643151 CHEMBL231564 CHEMBL1590842 CHEMBL126603 CHEMBL81097 CHEMBL83800 CHEMBL84522 CHEMBL79337 CHEMBL1724021 CHEMBL366914 CHEMBL1766221 CHEMBL85059 CHEMBL1592918 CHEMBL184436 CHEMBL469985 CHEMBL127048 CHEMBL1519278 CHEMBL1766233 CHEMBL1554430 CHEMBL1398484 CHEMBL1766225 CHEMBL419108 CHEMBL84101 CHEMBL1591318
616 . 1 19 21 0.51 S(-c1:c:c:c:c:c:1)-c1:c2:c:c:c:c:c:2:n:c:1-C(-N)=O
#   query=CHEMBL8688 num hits=100 minimum score=0.88 
#  Using CHEMBL8688 CHEMBL8651 CHEMBL8741 CHEMBL8673 CHEMBL8858 CHEMBL266807 CHEMBL8535 CHEMBL8728 CHEMBL268737 CHEMBL8733 CHEMBL436925 CHEMBL418150 CHEMBL267888 CHEMBL8459 CHEMBL8294 CHEMBL8641 CHEMBL274356 CHEMBL8104 CHEMBL262694 CHEMBL8757 CHEMBL8621 CHEMBL8391 CHEMBL276726 CHEMBL1793864 CHEMBL8860 CHEMBL269384 CHEMBL115573 CHEMBL8686 CHEMBL115572 CHEMBL115954 CHEMBL268950 CHEMBL333622 CHEMBL332683 CHEMBL266784 CHEMBL332638 CHEMBL1187863 CHEMBL1187512 CHEMBL498890 CHEMBL499474 CHEMBL1187552 CHEMBL1187355 CHEMBL1360944 CHEMBL1610129 CHEMBL439257 CHEMBL524689 CHEMBL525264 CHEMBL508136 CHEMBL268154 CHEMBL500136 CHEMBL1288711 CHEMBL1868687 CHEMBL502056 CHEMBL1185421 CHEMBL265312 CHEMBL302129 CHEMBL347064 CHEMBL384108 CHEMBL449226 CHEMBL504373 CHEMBL508944 CHEMBL510609 CHEMBL510266 CHEMBL525573 CHEMBL538943 CHEMBL538135 CHEMBL553869 CHEMBL1187864 CHEMBL1187447 CHEMBL449190 CHEMBL454043 CHEMBL413675 CHEMBL1185881 CHEMBL502900 CHEMBL299922 CHEMBL455251 CHEMBL505964 CHEMBL502757 CHEMBL499593 CHEMBL1808830 CHEMBL1808831 CHEMBL1808810 CHEMBL1808828 CHEMBL1808811 CHEMBL1808813 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560
617 . 1 5 4 0.12 c(-C)(:c):c:c
#   query=CHEMBL1214767 num hits=100 minimum score=0.81 
#  Using CHEMBL1214767 CHEMBL1214685 CHEMBL1214766 CHEMBL1214971 CHEMBL1214764 CHEMBL1214841 CHEMBL1214687 CHEMBL1214904 CHEMBL1214838 CHEMBL1214840 CHEMBL1214688 CHEMBL1214905 CHEMBL1215050 CHEMBL1214765 CHEMBL1214903 CHEMBL1214906 CHEMBL1215755 CHEMBL1413892 CHEMBL1581605 CHEMBL1215756 CHEMBL1215264 CHEMBL1502271 CHEMBL1346814 CHEMBL1441884 CHEMBL371866 CHEMBL1214969 CHEMBL1444507 CHEMBL1098868 CHEMBL1565290 CHEMBL1215757 CHEMBL1427223 CHEMBL1214967 CHEMBL1215689 CHEMBL1096499 CHEMBL1214968 CHEMBL1459875 CHEMBL1215265 CHEMBL1215690 CHEMBL1441897 CHEMBL198090 CHEMBL1364922 CHEMBL1319928 CHEMBL1447076 CHEMBL440388 CHEMBL1094900 CHEMBL1596084 CHEMBL1385654 CHEMBL1215329 CHEMBL1097155 CHEMBL1099185 CHEMBL1372242 CHEMBL1618644 CHEMBL1530025 CHEMBL1095205 CHEMBL199132 CHEMBL1099184 CHEMBL1094901 CHEMBL1881501 CHEMBL1099154 CHEMBL1099002 CHEMBL1522276 CHEMBL1095206 CHEMBL370150 CHEMBL1098867 CHEMBL1610682 CHEMBL1591211 CHEMBL1095222 CHEMBL1578411 CHEMBL1336821 CHEMBL1867917 CHEMBL131213 CHEMBL1371897 CHEMBL1565276 CHEMBL1568297 CHEMBL1099318 CHEMBL1704469 CHEMBL1095550 CHEMBL1534390 CHEMBL1354270 CHEMBL1472499 CHEMBL1550923 CHEMBL1894337 CHEMBL380558 CHEMBL1872882 CHEMBL1601936 CHEMBL1590832 CHEMBL198268 CHEMBL1348630 CHEMBL1370630 CHEMBL1472527 CHEMBL1449688 CHEMBL1413533 CHEMBL1511896 CHEMBL1605463 CHEMBL427557 CHEMBL472685 CHEMBL1096273 CHEMBL465117 CHEMBL463259 CHEMBL585953
618 . 1 18 19 0.66 N1(-N=C(-c:c:c:c)-C-C-1-c:c:c)-c1:c:c:c:c:c:1
#   query=CHEMBL1444219 num hits=3 minimum score=0.86 
#  Using CHEMBL1444219 CHEMBL1889479 CHEMBL1573411
619 . 1 27 28 0.29 N1(-C-C-C(-O-c2:c:c(-C(-N(-C)-C-c(:n):c:c)=O):c:c:c:2-O-C)-C-C-1)-C(-C)-C
#   query=CHEMBL366457 num hits=51 minimum score=0.80 
#  Using CHEMBL366457 CHEMBL175507 CHEMBL368573 CHEMBL366557 CHEMBL177761 CHEMBL127339 CHEMBL177024 CHEMBL124452 CHEMBL126119 CHEMBL338087 CHEMBL339581 CHEMBL338862 CHEMBL331197 CHEMBL366748 CHEMBL123567 CHEMBL125011 CHEMBL175678 CHEMBL123517 CHEMBL333996 CHEMBL333775 CHEMBL419425 CHEMBL338222 CHEMBL338800 CHEMBL127489 CHEMBL175790 CHEMBL125708 CHEMBL124455 CHEMBL125195 CHEMBL127248 CHEMBL444551 CHEMBL339466 CHEMBL15333 CHEMBL174437 CHEMBL127629 CHEMBL178111 CHEMBL173248 CHEMBL174507 CHEMBL124010 CHEMBL171969 CHEMBL125773 CHEMBL124853 CHEMBL421462 CHEMBL127594 CHEMBL173668 CHEMBL369160 CHEMBL178378 CHEMBL338762 CHEMBL369855 CHEMBL341052 CHEMBL127100 CHEMBL123836
620 . 1 16 17 0.12 O=c1:n(-C-C-C):n:c(-c2:c:c:c:c:c:2):c:c:1
#   query=CHEMBL171345 num hits=14 minimum score=0.80 
#  Using CHEMBL171345 CHEMBL404570 CHEMBL170307 CHEMBL1488352 CHEMBL171052 CHEMBL349496 CHEMBL1419573 CHEMBL1466734 CHEMBL1506480 CHEMBL101032 CHEMBL1710025 CHEMBL1729865 CHEMBL171115 CHEMBL27298
621 . 1 14 15 0.10 N1(-C-C)-C-C-N(-c2:c:c:c:c:c:2)-C-C-1
#   query=CHEMBL1532571 num hits=8 minimum score=0.81 
#  Using CHEMBL1532571 CHEMBL1605274 CHEMBL1480472 CHEMBL1390971 CHEMBL1520921 CHEMBL1517883 CHEMBL1431901 CHEMBL1576762
622 . 1 21 24 0.87 O=C1-N(-c2:c:n:n:c:2-C)-C(-c2:c:c:c:c3:c:c:c:c-1:c:3:2)=O
#   query=CHEMBL1452748 num hits=7 minimum score=0.82 
#  Using CHEMBL1452748 CHEMBL1450900 CHEMBL1463044 CHEMBL1322011 CHEMBL1612242 CHEMBL1605018 CHEMBL1353639
623 . 1 20 22 0.22 N1(-c2:c:c:c:c:c:2)-C(-C-C(-C-c2:c:c:c:c:c:2)-C-1=O)=O
#   query=CHEMBL348983 num hits=5 minimum score=0.81 
#  Using CHEMBL348983 CHEMBL163380 CHEMBL349076 CHEMBL163324 CHEMBL423977
624 . 1 23 24 0.20 N(-c1:c:c(-Cl):c(-O-c2:c:c:c(-O):c(-C-C):c:2):c(-Cl):c:1)-C-C(-O)=O
#   query=CHEMBL523364 num hits=23 minimum score=0.81 
#  Using CHEMBL523364 CHEMBL522539 CHEMBL499973 CHEMBL493998 CHEMBL523819 CHEMBL493997 CHEMBL493971 CHEMBL492388 CHEMBL492779 CHEMBL494398 CHEMBL522489 CHEMBL522866 CHEMBL494174 CHEMBL492778 CHEMBL493970 CHEMBL522513 CHEMBL521862 CHEMBL521844 CHEMBL522183 CHEMBL451113 CHEMBL495034 CHEMBL492594 CHEMBL523339
625 . 1 21 23 0.59 N1-C-C(-N=C-1-c(:c):c:c)(-c1:c:c:c:c:c:1)-c1:c:c:c:c:c:1
## Total: 625/565.9s (1.1/s) Complete: 618/355.9s (1.7/s) Incomplete: 0/0.0s Fail: 7 Kill: 0
#   query=CHEMBL1428318 num hits=2 minimum score=0.85 
#  Using CHEMBL1428318 CHEMBL1438899
626 . 1 22 24 0.28 N1(-C-c2:c:c:c:c:c:2-C-C-1)-C(-c1:c:c:c(-S(-C)(=O)=O):c:c:1)=O
#   query=CHEMBL185279 num hits=50 minimum score=0.80 
#  Using CHEMBL185279 CHEMBL184885 CHEMBL184062 CHEMBL362100 CHEMBL364589 CHEMBL185321 CHEMBL182730 CHEMBL184200 CHEMBL184889 CHEMBL184731 CHEMBL426434 CHEMBL363261 CHEMBL184265 CHEMBL363451 CHEMBL184942 CHEMBL181807 CHEMBL183431 CHEMBL185159 CHEMBL363968 CHEMBL359625 CHEMBL185521 CHEMBL319782 CHEMBL328199 CHEMBL184975 CHEMBL328645 CHEMBL184782 CHEMBL99365 CHEMBL431226 CHEMBL98390 CHEMBL365031 CHEMBL400206 CHEMBL183828 CHEMBL184266 CHEMBL329967 CHEMBL434348 CHEMBL359569 CHEMBL363732 CHEMBL184553 CHEMBL419896 CHEMBL365905 CHEMBL364875 CHEMBL185160 CHEMBL184302 CHEMBL185587 CHEMBL185397 CHEMBL183868 CHEMBL495621 CHEMBL495795 CHEMBL495831 CHEMBL361376
627 . 1 25 27 0.93 S(-c1:c:c:c(-O-C-c2:c:c(-C):n:c3:c:c:c:c:c:3:2):c:c:1)(-C-C-C)(=O)=O
#   query=CHEMBL495686 num hits=38 minimum score=0.80 
#  Using CHEMBL495686 CHEMBL525745 CHEMBL498780 CHEMBL505604 CHEMBL523591 CHEMBL498786 CHEMBL497553 CHEMBL495693 CHEMBL525925 CHEMBL522029 CHEMBL494789 CHEMBL494788 CHEMBL1277617 CHEMBL496720 CHEMBL217297 CHEMBL498779 CHEMBL493619 CHEMBL217472 CHEMBL384779 CHEMBL217797 CHEMBL218188 CHEMBL385766 CHEMBL218241 CHEMBL409465 CHEMBL386381 CHEMBL497959 CHEMBL426514 CHEMBL217075 CHEMBL384313 CHEMBL217134 CHEMBL1277709 CHEMBL385640 CHEMBL385531 CHEMBL217838 CHEMBL387263 CHEMBL217256 CHEMBL217301 CHEMBL1277803
628 . 1 17 18 0.26 s1:c(-c:c:c):c:c:c:1-C(-c1:c:c:c:c(-O):c:1)=O
#   query=CHEMBL238240 num hits=100 minimum score=0.89 
#  Using CHEMBL238240 CHEMBL445386 CHEMBL317332 CHEMBL237022 CHEMBL95572 CHEMBL1196488 CHEMBL330162 CHEMBL1732330 CHEMBL521330 CHEMBL318206 CHEMBL72771 CHEMBL26509 CHEMBL484729 CHEMBL519512 CHEMBL318495 CHEMBL470641 CHEMBL95311 CHEMBL1726256 CHEMBL95921 CHEMBL469819 CHEMBL469820 CHEMBL1537551 CHEMBL24415 CHEMBL319764 CHEMBL95659 CHEMBL286282 CHEMBL470642 CHEMBL97834 CHEMBL237021 CHEMBL24837 CHEMBL25725 CHEMBL97042 CHEMBL24869 CHEMBL327510 CHEMBL25371 CHEMBL25035 CHEMBL295829 CHEMBL473679 CHEMBL95402 CHEMBL100331 CHEMBL65490 CHEMBL22915 CHEMBL281457 CHEMBL1823714 CHEMBL237207 CHEMBL254377 CHEMBL327751 CHEMBL1384341 CHEMBL24874 CHEMBL237208 CHEMBL433427 CHEMBL399198 CHEMBL1583672 CHEMBL95052 CHEMBL1700361 CHEMBL95508 CHEMBL65130 CHEMBL72631 CHEMBL1459127 CHEMBL237204 CHEMBL24957 CHEMBL237412 CHEMBL303199 CHEMBL24349 CHEMBL237398 CHEMBL148940 CHEMBL412307 CHEMBL393127 CHEMBL28216 CHEMBL1561638 CHEMBL24798 CHEMBL429267 CHEMBL235027 CHEMBL25030 CHEMBL265078 CHEMBL97846 CHEMBL421385 CHEMBL470640 CHEMBL95380 CHEMBL319766 CHEMBL95469 CHEMBL1556258 CHEMBL22399 CHEMBL318480 CHEMBL95558 CHEMBL391223 CHEMBL1382633 CHEMBL237221 CHEMBL75571 CHEMBL393680 CHEMBL329480 CHEMBL360346 CHEMBL237033 CHEMBL22466 CHEMBL438930 CHEMBL22584 CHEMBL421570 CHEMBL429229 CHEMBL1474647 CHEMBL281379
629 . 1 20 22 0.87 n1(-C-c2:c:c:c:c:c:2):c2:c:c:c(-O):c:c:2:c(-C-C):c:1-C
#   query=CHEMBL1608412 num hits=54 minimum score=0.80 
#  Using CHEMBL1608412 CHEMBL1494297 CHEMBL1897395 CHEMBL1721089 CHEMBL1725369 CHEMBL1358523 CHEMBL1398412 CHEMBL1512057 CHEMBL1592968 CHEMBL1416633 CHEMBL1523966 CHEMBL1602326 CHEMBL1406692 CHEMBL1447116 CHEMBL1407752 CHEMBL1438448 CHEMBL1607691 CHEMBL1328772 CHEMBL1545869 CHEMBL1700066 CHEMBL1357541 CHEMBL1347437 CHEMBL1435571 CHEMBL1554450 CHEMBL1558497 CHEMBL1335763 CHEMBL1596751 CHEMBL1317187 CHEMBL1698108 CHEMBL297323 CHEMBL1554867 CHEMBL1718882 CHEMBL1498457 CHEMBL1706165 CHEMBL1521135 CHEMBL1534067 CHEMBL1878765 CHEMBL1457648 CHEMBL1409066 CHEMBL1710627 CHEMBL1472128 CHEMBL50541 CHEMBL1497808 CHEMBL1426043 CHEMBL1613236 CHEMBL67075 CHEMBL1579496 CHEMBL232052 CHEMBL67737 CHEMBL1709374 CHEMBL1386810 CHEMBL1380811 CHEMBL296730 CHEMBL1347288
630 . 1 16 16 0.11 n1:c(-C):c(-C(-O-C)=O):c(-C):c:1-C(-O-C-C)=O
#   query=CHEMBL1728337 num hits=100 minimum score=0.85 
#  Using CHEMBL1728337 CHEMBL1398291 CHEMBL1728696 CHEMBL1894081 CHEMBL1320159 CHEMBL1888588 CHEMBL1357900 CHEMBL1569479 CHEMBL1314177 CHEMBL1719015 CHEMBL1536123 CHEMBL1903931 CHEMBL1357316 CHEMBL1721625 CHEMBL1551224 CHEMBL1488382 CHEMBL1878329 CHEMBL1321378 CHEMBL1456112 CHEMBL1564242 CHEMBL1708817 CHEMBL1720306 CHEMBL1736455 CHEMBL1717713 CHEMBL1327671 CHEMBL1893670 CHEMBL1591630 CHEMBL1731665 CHEMBL1869469 CHEMBL1551647 CHEMBL1725445 CHEMBL1552778 CHEMBL1723936 CHEMBL1478102 CHEMBL1882612 CHEMBL1420401 CHEMBL1315482 CHEMBL1725679 CHEMBL1540508 CHEMBL1704025 CHEMBL1320520 CHEMBL1703125 CHEMBL1734328 CHEMBL1492562 CHEMBL1476013 CHEMBL1315674 CHEMBL1709823 CHEMBL1533760 CHEMBL1314287 CHEMBL1888633 CHEMBL1451945 CHEMBL1441080 CHEMBL1492867 CHEMBL1377981 CHEMBL1445812 CHEMBL1613426 CHEMBL1475060 CHEMBL1719678 CHEMBL1356232 CHEMBL1717086 CHEMBL1698804 CHEMBL1900909 CHEMBL1439849 CHEMBL1475236 CHEMBL1514069 CHEMBL1553658 CHEMBL1710375 CHEMBL1438211 CHEMBL1328222 CHEMBL1496549 CHEMBL1708066 CHEMBL1475926 CHEMBL1408821 CHEMBL1610505 CHEMBL1724961 CHEMBL1482578 CHEMBL1355481 CHEMBL1355555 CHEMBL1593197 CHEMBL1394763 CHEMBL1514146 CHEMBL1476065 CHEMBL1719371 CHEMBL1398455 CHEMBL1716252 CHEMBL1406641 CHEMBL1437327 CHEMBL1433690 CHEMBL1732280 CHEMBL1552393 CHEMBL1863875 CHEMBL1356805 CHEMBL589936 CHEMBL1515243 CHEMBL1710233 CHEMBL1705476 CHEMBL1319395 CHEMBL1706396 CHEMBL1590694 CHEMBL1599882
631 . 1 19 21 0.68 O=C(-N-C)-C-n1:n:c:c2:c3:c:c:c:c:c:3:n:c:2:c:1=O
#   query=CHEMBL1466373 num hits=74 minimum score=0.80 
#  Using CHEMBL1466373 CHEMBL1426716 CHEMBL1462139 CHEMBL1391987 CHEMBL1519790 CHEMBL1311002 CHEMBL1533246 CHEMBL1393508 CHEMBL1582406 CHEMBL1729470 CHEMBL1576369 CHEMBL1471273 CHEMBL1417378 CHEMBL1586091 CHEMBL1334611 CHEMBL1604935 CHEMBL1578533 CHEMBL1462450 CHEMBL1426732 CHEMBL1341871 CHEMBL1564970 CHEMBL1490578 CHEMBL1308608 CHEMBL1310295 CHEMBL1303927 CHEMBL607190 CHEMBL1433171 CHEMBL1365694 CHEMBL1721300 CHEMBL1595390 CHEMBL1525909 CHEMBL1517938 CHEMBL1376529 CHEMBL1302569 CHEMBL1464313 CHEMBL1544791 CHEMBL1511802 CHEMBL1367287 CHEMBL1541064 CHEMBL1318999 CHEMBL1300640 CHEMBL1562724 CHEMBL602811 CHEMBL1874293 CHEMBL1439822 CHEMBL583844 CHEMBL1335730 CHEMBL1548692 CHEMBL1733480 CHEMBL1403608 CHEMBL1352430 CHEMBL1572020 CHEMBL1580624 CHEMBL1709907 CHEMBL1307486 CHEMBL1459733 CHEMBL1463293 CHEMBL1539213 CHEMBL1308336 CHEMBL1441838 CHEMBL1604008 CHEMBL1426869 CHEMBL1890056 CHEMBL1344913 CHEMBL1536319 CHEMBL1416264 CHEMBL1472457 CHEMBL1337016 CHEMBL1543292 CHEMBL592839 CHEMBL1596477 CHEMBL1313862 CHEMBL1542786 CHEMBL1540147
632 . 1 14 15 0.21 S(-C)-c1:n:n2:c(-c:c:c):n:n:c:2:c:c:1
#   query=CHEMBL438593 num hits=21 minimum score=0.80 
#  Using CHEMBL438593 CHEMBL261650 CHEMBL409905 CHEMBL260764 CHEMBL410923 CHEMBL408424 CHEMBL409661 CHEMBL410304 CHEMBL411086 CHEMBL411063 CHEMBL259879 CHEMBL258521 CHEMBL258522 CHEMBL260869 CHEMBL406439 CHEMBL411522 CHEMBL407371 CHEMBL268788 CHEMBL260330 CHEMBL445946 CHEMBL220955
633 F -1 -1 -1 30.00 -
#   query=CHEMBL470814 num hits=100 minimum score=0.87 
#  Using CHEMBL470814 CHEMBL469761 CHEMBL471022 CHEMBL470595 CHEMBL459980 CHEMBL511274 CHEMBL459582 CHEMBL471613 CHEMBL469760 CHEMBL460202 CHEMBL455383 CHEMBL517258 CHEMBL513727 CHEMBL460201 CHEMBL471612 CHEMBL462104 CHEMBL509001 CHEMBL471628 CHEMBL472654 CHEMBL455382 CHEMBL471419 CHEMBL513601 CHEMBL511143 CHEMBL459772 CHEMBL472447 CHEMBL471429 CHEMBL456011 CHEMBL517097 CHEMBL458346 CHEMBL514399 CHEMBL456010 CHEMBL456211 CHEMBL224274 CHEMBL224717 CHEMBL226720 CHEMBL227893 CHEMBL388344 CHEMBL224718 CHEMBL226874 CHEMBL226719 CHEMBL227397 CHEMBL227677 CHEMBL373950 CHEMBL388818 CHEMBL375066 CHEMBL227797 CHEMBL227798 CHEMBL227142 CHEMBL226562 CHEMBL390777 CHEMBL452011 CHEMBL268590 CHEMBL389388 CHEMBL227143 CHEMBL389222 CHEMBL226608 CHEMBL376366 CHEMBL390530 CHEMBL452257 CHEMBL389856 CHEMBL226563 CHEMBL388520 CHEMBL375677 CHEMBL390359 CHEMBL224273 CHEMBL451744 CHEMBL486036 CHEMBL227944 CHEMBL227772 CHEMBL389696 CHEMBL228225 CHEMBL227847 CHEMBL227848 CHEMBL451742 CHEMBL227192 CHEMBL226866 CHEMBL227395 CHEMBL389397 CHEMBL226867 CHEMBL389412 CHEMBL227945 CHEMBL390968 CHEMBL521634 CHEMBL373146 CHEMBL1436766 CHEMBL1552257 CHEMBL1592543 CHEMBL1699108 CHEMBL1722017 CHEMBL1731136 CHEMBL1733813 CHEMBL376524 CHEMBL467872 CHEMBL1681929 CHEMBL607342 CHEMBL1437761 CHEMBL365393 CHEMBL1715009 CHEMBL1275685 CHEMBL439119
634 . 1 7 7 0.08 c1(-C):c:c:c:c:c:1
#   query=CHEMBL73836 num hits=25 minimum score=0.80 
#  Using CHEMBL72302 CHEMBL73836 CHEMBL73888 CHEMBL74687 CHEMBL85743 CHEMBL86768 CHEMBL72633 CHEMBL305878 CHEMBL88018 CHEMBL419863 CHEMBL83288 CHEMBL89301 CHEMBL311910 CHEMBL87196 CHEMBL87181 CHEMBL313467 CHEMBL87328 CHEMBL313468 CHEMBL88103 CHEMBL315376 CHEMBL165295 CHEMBL87336 CHEMBL313196 CHEMBL314862 CHEMBL164525
635 . 1 15 17 0.23 N1(-C2-C(-C=C(-N3-C-C-3)-C(-C=2-C)=O)=O)-C-C-1
#   query=CHEMBL1328002 num hits=3 minimum score=0.83 
#  Using CHEMBL1328002 CHEMBL1456733 CHEMBL1872684
636 . 1 13 14 0.07 n1:c2:n:c:c:c:c:2:c(-O):c(-C):c:1-O
#   query=CHEMBL1357867 num hits=2 minimum score=0.86 
#  Using CHEMBL1357867 CHEMBL1702391
637 . 1 37 36 0.09 Cl-C=C(-C-C(-O-C)=C-C(-N(-C-C-O)-C(-C)=O)=O)-C-N(-C)-C(-C-C-C=C-C-C(-O-C)-C-C-C-C-C-C-C)=O
#   query=CHEMBL38922 num hits=17 minimum score=0.81 
#  Using CHEMBL38922 CHEMBL1344802 CHEMBL1583690 CHEMBL1520938 CHEMBL1530556 CHEMBL1706671 CHEMBL1483483 CHEMBL1722756 CHEMBL1609602 CHEMBL555860 CHEMBL1373528 CHEMBL123769 CHEMBL1506676 CHEMBL1439750 CHEMBL140317 CHEMBL123102 CHEMBL1525675
638 . 1 14 13 0.10 n(:c-C):c(-C):c(-C(-O-C)=O):c-c:c:c
#   query=CHEMBL374767 num hits=21 minimum score=0.80 
#  Using CHEMBL374767 CHEMBL26890 CHEMBL27310 CHEMBL218977 CHEMBL69717 CHEMBL440466 CHEMBL306672 CHEMBL292204 CHEMBL287195 CHEMBL1448172 CHEMBL240995 CHEMBL316090 CHEMBL240774 CHEMBL521973 CHEMBL26587 CHEMBL1344358 CHEMBL26952 CHEMBL26853 CHEMBL26030 CHEMBL1430833 CHEMBL386375
639 . 1 13 14 0.14 N1(-c2:c:c:c:c:c:2)-C-C-N(-C)-C-C-1
#   query=CHEMBL427104 num hits=100 minimum score=0.83 
#  Using CHEMBL427104 CHEMBL223645 CHEMBL426183 CHEMBL221508 CHEMBL1269040 CHEMBL373807 CHEMBL374756 CHEMBL1271890 CHEMBL1271943 CHEMBL480981 CHEMBL481950 CHEMBL225174 CHEMBL1272105 CHEMBL481944 CHEMBL481943 CHEMBL111067 CHEMBL1272104 CHEMBL1271714 CHEMBL481952 CHEMBL481951 CHEMBL221985 CHEMBL1271830 CHEMBL1271889 CHEMBL374531 CHEMBL376608 CHEMBL1271831 CHEMBL222920 CHEMBL388755 CHEMBL521111 CHEMBL1272053 CHEMBL1271774 CHEMBL222869 CHEMBL374762 CHEMBL373808 CHEMBL1271775 CHEMBL225101 CHEMBL225548 CHEMBL389266 CHEMBL479998 CHEMBL1272268 CHEMBL1271661 CHEMBL1271713 CHEMBL321404 CHEMBL1272269 CHEMBL1272106 CHEMBL519791 CHEMBL222227 CHEMBL1272160 CHEMBL373913 CHEMBL376486 CHEMBL225458 CHEMBL387551 CHEMBL1272215 CHEMBL1272214 CHEMBL221568 CHEMBL1271998 CHEMBL1272159 CHEMBL1271609 CHEMBL1271660 CHEMBL1272316 CHEMBL1272315 CHEMBL1272055 CHEMBL1271500 CHEMBL1271499 CHEMBL1271610 CHEMBL1271999 CHEMBL1271552 CHEMBL374530 CHEMBL374485 CHEMBL432798 CHEMBL221825 CHEMBL1271553 CHEMBL521435 CHEMBL222051 CHEMBL222339 CHEMBL1272270 CHEMBL224972 CHEMBL113329 CHEMBL1272271 CHEMBL1272054 CHEMBL225100 CHEMBL225231 CHEMBL443839 CHEMBL323734 CHEMBL1773422 CHEMBL1272216 CHEMBL111053 CHEMBL1272217 CHEMBL320130 CHEMBL387154 CHEMBL1272162 CHEMBL1272107 CHEMBL387358 CHEMBL111052 CHEMBL324977 CHEMBL320695 CHEMBL111279 CHEMBL1272161 CHEMBL327140 CHEMBL325597
640 . 1 20 22 0.78 F-c1:c:c:c(-c2:n:c(-S-C):n:c:2-c2:c:c:n:c:c:2):c:c:1
#   query=CHEMBL1472216 num hits=10 minimum score=0.81 
#  Using CHEMBL1472216 CHEMBL1501786 CHEMBL1534437 CHEMBL1571616 CHEMBL1301025 CHEMBL1591062 CHEMBL1519912 CHEMBL1902353 CHEMBL1410861 CHEMBL1879489
641 . 1 16 17 0.10 S(-N1-C-C-C-C-C-1)(-c1:c(-C):n:n:c:1-C)(=O)=O
#   query=CHEMBL1379034 num hits=9 minimum score=0.80 
#  Using CHEMBL1379034 CHEMBL1389375 CHEMBL1871819 CHEMBL1878025 CHEMBL1392409 CHEMBL1707184 CHEMBL177015 CHEMBL1485444 CHEMBL1561464
642 . 1 18 18 0.08 N1(-C-C-C-C-1-C(-N-C-C-C)=O)-C(-O-C(-C)(-C)-C)=O
#   query=CHEMBL1330910 num hits=78 minimum score=0.80 
#  Using CHEMBL1330910 CHEMBL1336905 CHEMBL1610248 CHEMBL1887157 CHEMBL1605562 CHEMBL1598012 CHEMBL1522875 CHEMBL1463841 CHEMBL1366935 CHEMBL1342965 CHEMBL1299904 CHEMBL1313350 CHEMBL1371730 CHEMBL1392744 CHEMBL1323948 CHEMBL1540309 CHEMBL1548172 CHEMBL1373070 CHEMBL1423561 CHEMBL1372578 CHEMBL1421291 CHEMBL1504094 CHEMBL1476652 CHEMBL1438777 CHEMBL1331117 CHEMBL1430197 CHEMBL1502328 CHEMBL1521331 CHEMBL1373714 CHEMBL1874432 CHEMBL1518631 CHEMBL1342166 CHEMBL1374820 CHEMBL1407526 CHEMBL1495874 CHEMBL1531406 CHEMBL1459224 CHEMBL1525556 CHEMBL8381 CHEMBL1316598 CHEMBL1631210 CHEMBL1455666 CHEMBL1396155 CHEMBL1554371 CHEMBL1605845 CHEMBL1584913 CHEMBL1487942 CHEMBL1383616 CHEMBL1500802 CHEMBL1375037 CHEMBL1599671 CHEMBL1346080 CHEMBL1432476 CHEMBL356653 CHEMBL1401170 CHEMBL153132 CHEMBL1506856 CHEMBL1585594 CHEMBL152042 CHEMBL1334511 CHEMBL12259 CHEMBL1449877 CHEMBL1499086 CHEMBL268973 CHEMBL273385 CHEMBL1576958 CHEMBL275495 CHEMBL1608724 CHEMBL273452 CHEMBL1454773 CHEMBL440003 CHEMBL347208 CHEMBL155395 CHEMBL356662 CHEMBL152483 CHEMBL1535062 CHEMBL1353841 CHEMBL1578464
643 . 1 15 17 0.46 O=C1-N(-c2:c:c:c:c3:c:c:c:c-1:c:3:2)-C-C
#   query=CHEMBL237323 num hits=2 minimum score=0.84 
#  Using CHEMBL237323 CHEMBL236893
644 . 1 24 26 0.18 N(-C(-C-C-c1:c:c:c:c:c:1)=O)-C1-C-C-C(-c2:c:c:c(-O):c:c:2)-C-C-1
#   query=CHEMBL70186 num hits=78 minimum score=0.80 
#  Using CHEMBL70186 CHEMBL68989 CHEMBL67440 CHEMBL60382 CHEMBL305793 CHEMBL56183 CHEMBL68432 CHEMBL56617 CHEMBL67584 CHEMBL342517 CHEMBL59608 CHEMBL344516 CHEMBL69169 CHEMBL172774 CHEMBL1256854 CHEMBL296592 CHEMBL70929 CHEMBL56630 CHEMBL542860 CHEMBL543572 CHEMBL68952 CHEMBL68558 CHEMBL305000 CHEMBL56618 CHEMBL16330 CHEMBL69500 CHEMBL299430 CHEMBL336739 CHEMBL451557 CHEMBL135192 CHEMBL170976 CHEMBL421914 CHEMBL133615 CHEMBL25177 CHEMBL173250 CHEMBL1881914 CHEMBL53052 CHEMBL291370 CHEMBL172205 CHEMBL146141 CHEMBL367701 CHEMBL10207 CHEMBL135052 CHEMBL132187 CHEMBL313100 CHEMBL24532 CHEMBL10570 CHEMBL175185 CHEMBL456596 CHEMBL543094 CHEMBL24357 CHEMBL336128 CHEMBL10408 CHEMBL61641 CHEMBL155481 CHEMBL366349 CHEMBL557380 CHEMBL62501 CHEMBL10561 CHEMBL95759 CHEMBL25638 CHEMBL25357 CHEMBL10677 CHEMBL345255 CHEMBL118211 CHEMBL155480 CHEMBL10497 CHEMBL9979 CHEMBL367343 CHEMBL156876 CHEMBL173128 CHEMBL365410 CHEMBL33405 CHEMBL10270 CHEMBL188411 CHEMBL155855 CHEMBL298863 CHEMBL186154
645 . 1 13 14 0.23 N(-C-C)-C1-C-c2:c:c:c:c:c:2-C-C-1
#   query=CHEMBL421951 num hits=11 minimum score=0.82 
#  Using CHEMBL421951 CHEMBL147650 CHEMBL54965 CHEMBL146088 CHEMBL421307 CHEMBL358543 CHEMBL147612 CHEMBL358577 CHEMBL148425 CHEMBL56065 CHEMBL73798
646 . 1 20 21 0.12 N(-C-C=O)(-C-c1:c:c:c:c:c:1)-C(-N-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1472718 num hits=100 minimum score=0.91 
#  Using CHEMBL1472718 CHEMBL1340981 CHEMBL1609606 CHEMBL1553876 CHEMBL1403699 CHEMBL1893866 CHEMBL1895898 CHEMBL1869472 CHEMBL1335793 CHEMBL1406423 CHEMBL1438388 CHEMBL1453326 CHEMBL1515581 CHEMBL1585605 CHEMBL1698313 CHEMBL1714154 CHEMBL1395767 CHEMBL1892883 CHEMBL1514294 CHEMBL1890331 CHEMBL1709981 CHEMBL1326982 CHEMBL1557941 CHEMBL1356768 CHEMBL1572821 CHEMBL1894556 CHEMBL1411147 CHEMBL1440646 CHEMBL1454018 CHEMBL1415358 CHEMBL1537718 CHEMBL1387407 CHEMBL1728128 CHEMBL1595602 CHEMBL1349935 CHEMBL1531542 CHEMBL1570214 CHEMBL1337472 CHEMBL1335563 CHEMBL1474996 CHEMBL1604933 CHEMBL1346556 CHEMBL1469766 CHEMBL1871244 CHEMBL1864217 CHEMBL1373051 CHEMBL1493858 CHEMBL1446125 CHEMBL1707412 CHEMBL1558668 CHEMBL1600881 CHEMBL1322676 CHEMBL1430699 CHEMBL1409521 CHEMBL1702451 CHEMBL1476613 CHEMBL1395175 CHEMBL1311949 CHEMBL1381546 CHEMBL1318889 CHEMBL1461130 CHEMBL1703771 CHEMBL1318243 CHEMBL1726538 CHEMBL1424302 CHEMBL1462339 CHEMBL1364333 CHEMBL1360271 CHEMBL1879601 CHEMBL1889860 CHEMBL1585790 CHEMBL1349251 CHEMBL1518063 CHEMBL1369233 CHEMBL1379837 CHEMBL1400780 CHEMBL1311199 CHEMBL1573760 CHEMBL1500807 CHEMBL1461893 CHEMBL1877825 CHEMBL1445308 CHEMBL1495181 CHEMBL1400813 CHEMBL1583458 CHEMBL1869490 CHEMBL1320772 CHEMBL1408070 CHEMBL1432323 CHEMBL1552941 CHEMBL1345035 CHEMBL1881958 CHEMBL1387224 CHEMBL1888967 CHEMBL1898712 CHEMBL1716268 CHEMBL1594204 CHEMBL1500328 CHEMBL1523960 CHEMBL1721369
647 . 1 16 18 0.52 o1:c:c:c2:n3:c(-C):n:n(-C-C):c(:c:3:c:c:1:2)=O
#   query=CHEMBL1524248 num hits=20 minimum score=0.80 
#  Using CHEMBL1524248 CHEMBL1877096 CHEMBL1301519 CHEMBL1480370 CHEMBL1869760 CHEMBL1335868 CHEMBL1867173 CHEMBL1507943 CHEMBL1898257 CHEMBL1701854 CHEMBL1596777 CHEMBL1905627 CHEMBL1539090 CHEMBL1327909 CHEMBL1478999 CHEMBL1540065 CHEMBL1720253 CHEMBL1546901 CHEMBL1380213 CHEMBL1416948
648 . 1 23 24 0.31 S-C(-N(-C-C-N(-C)-C)-C1-C-C-N(-C=O)-C-C-1)=N-c1:c:c:c:c:c:1
#   query=CHEMBL1867526 num hits=6 minimum score=0.80 
#  Using CHEMBL1867526 CHEMBL1399341 CHEMBL1906068 CHEMBL1360381 CHEMBL1894482 CHEMBL1874173
649 . 1 24 26 0.27 O=C1-N(-c2:c:c:c(-C(-N-C-C-N-c3:c:c:c:c:c:3)=O):c:c:2)-C-C-C-1
#   query=CHEMBL229534 num hits=13 minimum score=0.88 
#  Using CHEMBL229534 CHEMBL388638 CHEMBL390326 CHEMBL229374 CHEMBL229535 CHEMBL229201 CHEMBL426916 CHEMBL556727 CHEMBL388639 CHEMBL387958 CHEMBL227018 CHEMBL229257 CHEMBL227017
650 . 1 21 22 0.14 Cl-c1:c:c:c:c:c:1-C(-C(-C(-N)=O)=C-N-c1:c:c:c:c:c:1)=O
## Total: 650/603.2s (1.1/s) Complete: 642/363.2s (1.8/s) Incomplete: 0/0.0s Fail: 8 Kill: 0
#   query=CHEMBL342122 num hits=100 minimum score=0.83 
#  Using CHEMBL342122 CHEMBL139953 CHEMBL141816 CHEMBL336934 CHEMBL343497 CHEMBL140398 CHEMBL139782 CHEMBL141157 CHEMBL341797 CHEMBL139555 CHEMBL139662 CHEMBL140274 CHEMBL141919 CHEMBL140064 CHEMBL141232 CHEMBL345023 CHEMBL141136 CHEMBL140521 CHEMBL289920 CHEMBL291276 CHEMBL291277 CHEMBL422198 CHEMBL44567 CHEMBL42989 CHEMBL44284 CHEMBL297598 CHEMBL40872 CHEMBL349158 CHEMBL1630366 CHEMBL1630368 CHEMBL1630087 CHEMBL1630369 CHEMBL1630367 CHEMBL1163210 CHEMBL468719 CHEMBL1165669 CHEMBL1697757 CHEMBL344583 CHEMBL1356152 CHEMBL1868756 CHEMBL1700555 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL139453 CHEMBL394317 CHEMBL394318 CHEMBL452819 CHEMBL459041 CHEMBL504478 CHEMBL240194 CHEMBL507246 CHEMBL1269163 CHEMBL1709839 CHEMBL1711419 CHEMBL505068 CHEMBL609744 CHEMBL1358491 CHEMBL1397503 CHEMBL1688834 CHEMBL1709135 CHEMBL1734480 CHEMBL1790506 CHEMBL554590 CHEMBL1831049 CHEMBL1681930
651 . 1 4 3 0.12 c(:c):c:c
#   query=CHEMBL232643 num hits=29 minimum score=0.80 
#  Using CHEMBL232643 CHEMBL232645 CHEMBL598811 CHEMBL223142 CHEMBL388469 CHEMBL597378 CHEMBL597174 CHEMBL597175 CHEMBL220472 CHEMBL559398 CHEMBL599424 CHEMBL223046 CHEMBL232243 CHEMBL597549 CHEMBL603669 CHEMBL1224476 CHEMBL232644 CHEMBL1224475 CHEMBL1224474 CHEMBL592169 CHEMBL1224480 CHEMBL597550 CHEMBL411344 CHEMBL1224479 CHEMBL599633 CHEMBL1269454 CHEMBL1269453 CHEMBL484858 CHEMBL155552
652 . 1 18 19 0.91 O1-c2:c(-C-C(-C(-C)-C)-C-1(-C)-C-C-C):c:c:c:c:2-O
#   query=CHEMBL222765 num hits=33 minimum score=0.80 
#  Using CHEMBL222765 CHEMBL105613 CHEMBL102529 CHEMBL223034 CHEMBL426894 CHEMBL105612 CHEMBL105521 CHEMBL225609 CHEMBL223437 CHEMBL319261 CHEMBL389267 CHEMBL319909 CHEMBL225608 CHEMBL222815 CHEMBL225796 CHEMBL221412 CHEMBL375346 CHEMBL225273 CHEMBL106543 CHEMBL223382 CHEMBL222180 CHEMBL223667 CHEMBL223436 CHEMBL224092 CHEMBL223980 CHEMBL221565 CHEMBL222181 CHEMBL222179 CHEMBL222766 CHEMBL221893 CHEMBL222745 CHEMBL223610 CHEMBL223381
653 . 1 17 18 0.22 N1(-c2:o:c(-c(:c):c:c):c:c(:c:2)=O)-C-C-O-C-C-1
#   query=CHEMBL582862 num hits=9 minimum score=0.81 
#  Using CHEMBL582862 CHEMBL322620 CHEMBL323588 CHEMBL108008 CHEMBL481070 CHEMBL106263 CHEMBL520583 CHEMBL1760473 CHEMBL1760474
654 F -1 -1 -1 30.00 -
#   query=CHEMBL1735775 num hits=7 minimum score=0.82 
#  Using CHEMBL1735775 CHEMBL1453447 CHEMBL1702556 CHEMBL1890002 CHEMBL1530155 CHEMBL1360384 CHEMBL1873996
655 . 1 25 26 0.20 N(-N-C(-C)=O)-C(-c1:c:c:c(-O-C-C(-N2-C-C-O-C-C-2)=O):c(-O-C):c:1)=O
#   query=CHEMBL1893655 num hits=4 minimum score=0.83 
#  Using CHEMBL1893655 CHEMBL1520641 CHEMBL1453538 CHEMBL579233
656 . 1 20 22 0.15 s1:c(-c2:c:c:c:c:c:2):c(-c2:c:c:c:c:c:2):n(-C-C):c:1-C
#   query=CHEMBL219349 num hits=2 minimum score=0.95 
#  Using CHEMBL219349 CHEMBL403215
657 . 1 25 28 0.64 O=C(-N-C1-C2-C-C3-C-C(-C)(-C-2)-C-C-1-C-3)-C(-C)(-C)-c1:n:c:c(-C#N):c:c:1
#   query=CHEMBL601776 num hits=30 minimum score=0.80 
#  Using CHEMBL601776 CHEMBL579127 CHEMBL580340 CHEMBL1308879 CHEMBL590926 CHEMBL603154 CHEMBL379386 CHEMBL609319 CHEMBL584269 CHEMBL533134 CHEMBL582732 CHEMBL599084 CHEMBL533658 CHEMBL577000 CHEMBL533327 CHEMBL531322 CHEMBL1684604 CHEMBL582504 CHEMBL1463600 CHEMBL597248 CHEMBL1305341 CHEMBL530896 CHEMBL530354 CHEMBL589420 CHEMBL600029 CHEMBL598279 CHEMBL536813 CHEMBL604779 CHEMBL592582 CHEMBL1893023
658 . 1 18 19 0.19 N(-c1:n:c(-N-C):n:c2:c:c:c:c:c:2:1)-C-c:c:c:c
#   query=CHEMBL1886413 num hits=100 minimum score=0.83 
#  Using CHEMBL1886413 CHEMBL1434693 CHEMBL1700629 CHEMBL1333053 CHEMBL1489479 CHEMBL1484741 CHEMBL1445550 CHEMBL1701980 CHEMBL1713418 CHEMBL1375467 CHEMBL1698476 CHEMBL1539032 CHEMBL1357779 CHEMBL1596279 CHEMBL1876112 CHEMBL1305761 CHEMBL1371977 CHEMBL1588209 CHEMBL1519367 CHEMBL1503615 CHEMBL1703798 CHEMBL1591058 CHEMBL1436665 CHEMBL1393756 CHEMBL1533546 CHEMBL1319222 CHEMBL1731970 CHEMBL1866137 CHEMBL1401733 CHEMBL1584365 CHEMBL1503103 CHEMBL1416682 CHEMBL1721198 CHEMBL1716927 CHEMBL1387330 CHEMBL1537139 CHEMBL1479457 CHEMBL1458601 CHEMBL1582598 CHEMBL1571667 CHEMBL1440418 CHEMBL1506934 CHEMBL1560306 CHEMBL1309982 CHEMBL1589926 CHEMBL1318344 CHEMBL1372979 CHEMBL1532085 CHEMBL1395672 CHEMBL1360692 CHEMBL1880511 CHEMBL1587306 CHEMBL1700156 CHEMBL1523352 CHEMBL1302841 CHEMBL1552881 CHEMBL1512534 CHEMBL1346313 CHEMBL1726875 CHEMBL1546858 CHEMBL1537104 CHEMBL1706512 CHEMBL1318396 CHEMBL1565979 CHEMBL1730421 CHEMBL1365650 CHEMBL1360794 CHEMBL1568480 CHEMBL1895973 CHEMBL1551246 CHEMBL1718168 CHEMBL1349894 CHEMBL1721145 CHEMBL1885575 CHEMBL1357358 CHEMBL1475130 CHEMBL1581780 CHEMBL1381491 CHEMBL1476551 CHEMBL1732289 CHEMBL1345796 CHEMBL1710268 CHEMBL1304722 CHEMBL1708982 CHEMBL1406448 CHEMBL1731767 CHEMBL1704181 CHEMBL1545973 CHEMBL1525986 CHEMBL1365835 CHEMBL1533708 CHEMBL1386730 CHEMBL1511074 CHEMBL1735348 CHEMBL1892453 CHEMBL1542615 CHEMBL1703144 CHEMBL1465547 CHEMBL1700789 CHEMBL1435756
659 . 1 13 13 0.16 n1(-C):c(:n:c(:c(-C(-C)=O):c:1-N)=O)=O
#   query=CHEMBL1444229 num hits=100 minimum score=0.89 
#  Using CHEMBL1444229 CHEMBL1552061 CHEMBL1436289 CHEMBL1552582 CHEMBL1418670 CHEMBL1318647 CHEMBL1522689 CHEMBL1395199 CHEMBL1357544 CHEMBL1316992 CHEMBL1515542 CHEMBL1405564 CHEMBL1879271 CHEMBL1612043 CHEMBL1894378 CHEMBL1484019 CHEMBL1514692 CHEMBL1369554 CHEMBL1610134 CHEMBL1553551 CHEMBL1373157 CHEMBL1335602 CHEMBL1356884 CHEMBL1474844 CHEMBL1439939 CHEMBL602225 CHEMBL1881971 CHEMBL1552994 CHEMBL1544763 CHEMBL1358268 CHEMBL1354591 CHEMBL1338749 CHEMBL1478735 CHEMBL1561059 CHEMBL1473617 CHEMBL1428826 CHEMBL1596229 CHEMBL1341449 CHEMBL1435784 CHEMBL1320759 CHEMBL1514180 CHEMBL1325678 CHEMBL1709474 CHEMBL1601478 CHEMBL1558305 CHEMBL1712196 CHEMBL602173 CHEMBL1444885 CHEMBL1725407 CHEMBL1318247 CHEMBL1362295 CHEMBL1591133 CHEMBL1724679 CHEMBL1437412 CHEMBL1315501 CHEMBL1517679 CHEMBL1377179 CHEMBL1514269 CHEMBL1590612 CHEMBL1360148 CHEMBL1718772 CHEMBL1704091 CHEMBL1708823 CHEMBL1356265 CHEMBL1434682 CHEMBL1609675 CHEMBL1404589 CHEMBL1470630 CHEMBL410784 CHEMBL408004 CHEMBL263314 CHEMBL263589 CHEMBL374959 CHEMBL405058 CHEMBL414466 CHEMBL438542 CHEMBL413404 CHEMBL384588 CHEMBL407604 CHEMBL415829 CHEMBL1207517 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076
660 . 1 6 5 0.10 c(-C)(:c:c):c-C
#   query=CHEMBL1508784 num hits=13 minimum score=0.81 
#  Using CHEMBL1508784 CHEMBL1439648 CHEMBL1720414 CHEMBL1576453 CHEMBL1875122 CHEMBL1306608 CHEMBL1352582 CHEMBL1720474 CHEMBL1398358 CHEMBL1496679 CHEMBL1549145 CHEMBL1899826 CHEMBL1596308
661 . 1 15 15 0.06 S(-N-C)(-c1:c:c:c(-C):c(-N(-O)=O):c:1)(=O)=O
#   query=CHEMBL1289773 num hits=4 minimum score=0.81 
#  Using CHEMBL1289773 CHEMBL596240 CHEMBL356284 CHEMBL1289882
662 . 1 20 21 0.08 O(-C)-c1:c:c(-C(-C=C-c2:c:c:c:c:c:2)=O):c:c:c:1-O-C
#   query=CHEMBL438192 num hits=100 minimum score=0.91 
#  Using CHEMBL264808 CHEMBL438192 CHEMBL405960 CHEMBL410197 CHEMBL267950 CHEMBL446462 CHEMBL265497 CHEMBL429539 CHEMBL407360 CHEMBL406007 CHEMBL429529 CHEMBL436693 CHEMBL384782 CHEMBL265528 CHEMBL216742 CHEMBL408872 CHEMBL405541 CHEMBL262753 CHEMBL411585 CHEMBL268780 CHEMBL265803 CHEMBL268308 CHEMBL408829 CHEMBL440610 CHEMBL384326 CHEMBL415797 CHEMBL411012 CHEMBL409688 CHEMBL411013 CHEMBL274636 CHEMBL80877 CHEMBL411148 CHEMBL415141 CHEMBL264048 CHEMBL275744 CHEMBL264448 CHEMBL425452 CHEMBL216932 CHEMBL386233 CHEMBL265425 CHEMBL385067 CHEMBL405380 CHEMBL265832 CHEMBL440428 CHEMBL419081 CHEMBL268091 CHEMBL406506 CHEMBL263199 CHEMBL269508 CHEMBL413455 CHEMBL216614 CHEMBL409030 CHEMBL268306 CHEMBL384864 CHEMBL262023 CHEMBL386274 CHEMBL264064 CHEMBL1790575 CHEMBL264774 CHEMBL438460 CHEMBL1836971 CHEMBL1836973 CHEMBL1836974 CHEMBL1836970 CHEMBL412623 CHEMBL413147 CHEMBL441387 CHEMBL219272 CHEMBL269145 CHEMBL430159 CHEMBL1836972 CHEMBL411177 CHEMBL375096 CHEMBL385068 CHEMBL385739 CHEMBL375324 CHEMBL265321 CHEMBL1819440 CHEMBL376908 CHEMBL539417 CHEMBL1790934 CHEMBL263416 CHEMBL217779 CHEMBL562961 CHEMBL405310 CHEMBL414111 CHEMBL217411 CHEMBL384787 CHEMBL405783 CHEMBL409495 CHEMBL1429 CHEMBL414572 CHEMBL375323 CHEMBL407912 CHEMBL1790936 CHEMBL216584 CHEMBL510519 CHEMBL505891 CHEMBL261947 CHEMBL1790935
663 F -1 -1 -1 30.00 -
#   query=CHEMBL1338035 num hits=67 minimum score=0.80 
#  Using CHEMBL1338035 CHEMBL1473905 CHEMBL1475965 CHEMBL1490565 CHEMBL1712457 CHEMBL1881305 CHEMBL1706362 CHEMBL1358448 CHEMBL1500729 CHEMBL1703056 CHEMBL1877112 CHEMBL1394186 CHEMBL1476241 CHEMBL1729279 CHEMBL1532911 CHEMBL1507434 CHEMBL1898365 CHEMBL1381519 CHEMBL1608769 CHEMBL1592930 CHEMBL1574946 CHEMBL1544346 CHEMBL1406707 CHEMBL1316993 CHEMBL1544809 CHEMBL1393353 CHEMBL1727643 CHEMBL1543598 CHEMBL1721738 CHEMBL1727543 CHEMBL1865394 CHEMBL1599869 CHEMBL1463760 CHEMBL1452829 CHEMBL1437472 CHEMBL1520382 CHEMBL1609721 CHEMBL1522395 CHEMBL1427524 CHEMBL1717015 CHEMBL1355188 CHEMBL1374894 CHEMBL1871323 CHEMBL1883893 CHEMBL1457744 CHEMBL1440389 CHEMBL1602903 CHEMBL1710259 CHEMBL1378936 CHEMBL1906079 CHEMBL1475305 CHEMBL587710 CHEMBL1389529 CHEMBL1395398 CHEMBL1355060 CHEMBL1730902 CHEMBL1721140 CHEMBL1882346 CHEMBL1515980 CHEMBL1560882 CHEMBL1438236 CHEMBL1550149 CHEMBL1713237 CHEMBL1705145 CHEMBL1551713 CHEMBL1733886 CHEMBL1722815
664 . 1 12 13 0.19 S1-C-C(-N2-C(-C-C-C-1-2-C)=O)-C=O
#   query=CHEMBL1204861 num hits=3 minimum score=0.87 
#  Using CHEMBL31593 CHEMBL1204861 CHEMBL31392
665 . 1 16 16 0.01 N(-C-C(-O)=O)-C-C(-O)-C-O-c1:c:c:c:c:c:1
#   query=CHEMBL137477 num hits=22 minimum score=0.81 
#  Using CHEMBL137477 CHEMBL139204 CHEMBL336463 CHEMBL335558 CHEMBL136843 CHEMBL343049 CHEMBL136882 CHEMBL334374 CHEMBL334874 CHEMBL343494 CHEMBL344919 CHEMBL342717 CHEMBL136889 CHEMBL342648 CHEMBL134683 CHEMBL136782 CHEMBL136570 CHEMBL136345 CHEMBL137418 CHEMBL136982 CHEMBL138121 CHEMBL343500
666 . 1 14 16 0.27 o1:c2:c:c:c:c:c:2:c2:c:c:c:c(-Cl):c:1:2
#   query=CHEMBL1275847 num hits=100 minimum score=0.91 
#  Using CHEMBL1275847 CHEMBL295423 CHEMBL1275892 CHEMBL1275887 CHEMBL1275883 CHEMBL1275845 CHEMBL1275843 CHEMBL1275886 CHEMBL1276307 CHEMBL1275846 CHEMBL1275891 CHEMBL1275898 CHEMBL1275900 CHEMBL288074 CHEMBL1275897 CHEMBL1275896 CHEMBL43646 CHEMBL389471 CHEMBL1275889 CHEMBL1275888 CHEMBL304417 CHEMBL43973 CHEMBL1275890 CHEMBL321751 CHEMBL290481 CHEMBL320421 CHEMBL431823 CHEMBL291390 CHEMBL320398 CHEMBL291128 CHEMBL320601 CHEMBL95236 CHEMBL99173 CHEMBL317396 CHEMBL99261 CHEMBL292055 CHEMBL95244 CHEMBL288282 CHEMBL95267 CHEMBL95621 CHEMBL1275842 CHEMBL1275884 CHEMBL303984 CHEMBL1275841 CHEMBL36422 CHEMBL1275840 CHEMBL36143 CHEMBL1275844 CHEMBL294306 CHEMBL285463 CHEMBL284086 CHEMBL42026 CHEMBL293666 CHEMBL35975 CHEMBL303547 CHEMBL34837 CHEMBL36572 CHEMBL287166 CHEMBL32662 CHEMBL65712 CHEMBL98526 CHEMBL1275899 CHEMBL328160 CHEMBL287262 CHEMBL555830 CHEMBL261916 CHEMBL1275895 CHEMBL1275893 CHEMBL1275894 CHEMBL1834269 CHEMBL1834459 CHEMBL1834271 CHEMBL1834263 CHEMBL1834264 CHEMBL36506 CHEMBL1200730 CHEMBL1394425 CHEMBL1834272 CHEMBL1834268 CHEMBL1834267 CHEMBL1834265 CHEMBL1834458 CHEMBL329285 CHEMBL1834270 CHEMBL95996 CHEMBL1097292 CHEMBL95279 CHEMBL321774 CHEMBL95663 CHEMBL319879 CHEMBL1834273 CHEMBL525264 CHEMBL268154 CHEMBL1437761 CHEMBL1496822 CHEMBL1524547 CHEMBL1733007 CHEMBL95437 CHEMBL506768 CHEMBL1276305
667 . 1 8 7 0.12 O(-C)-C-C-C-C-C-C
#   query=CHEMBL375385 num hits=32 minimum score=0.80 
#  Using CHEMBL375385 CHEMBL83509 CHEMBL376745 CHEMBL354905 CHEMBL366511 CHEMBL222915 CHEMBL174816 CHEMBL178587 CHEMBL1791282 CHEMBL389951 CHEMBL175470 CHEMBL222695 CHEMBL105130 CHEMBL360465 CHEMBL369833 CHEMBL102819 CHEMBL373581 CHEMBL269738 CHEMBL224749 CHEMBL178060 CHEMBL367925 CHEMBL175323 CHEMBL1092024 CHEMBL375604 CHEMBL367912 CHEMBL267130 CHEMBL49173 CHEMBL133427 CHEMBL368719 CHEMBL1790887 CHEMBL21196 CHEMBL428854
668 . 1 16 16 0.14 N(-C=O)-C(-C-c1:c:c:c:c:c:1)-C(-O)-C-N-C
#   query=CHEMBL1489334 num hits=3 minimum score=0.83 
#  Using CHEMBL1489334 CHEMBL1898576 CHEMBL295074
669 . 1 14 14 0.12 N(-C)-C-C-C-n:c1:c:c(-C):c:c:c:1:n
#   query=CHEMBL1418465 num hits=10 minimum score=0.80 
#  Using CHEMBL1418465 CHEMBL1458334 CHEMBL1713336 CHEMBL1707485 CHEMBL1603974 CHEMBL1499288 CHEMBL1538330 CHEMBL1505882 CHEMBL1704502 CHEMBL1517013
670 . 1 16 16 0.06 S(-N-C-C)(-c1:c:c:c:c(-N-C(-C)=O):c:1)(=O)=O
#   query=CHEMBL1765345 num hits=7 minimum score=0.82 
#  Using CHEMBL1765345 CHEMBL326115 CHEMBL415028 CHEMBL590654 CHEMBL1783717 CHEMBL590646 CHEMBL590564
671 . 1 21 21 0.15 N(-C(-C(-N-C(-C)=O)-C-C)=O)-C(-C-c1:c:c:c:c:c:1)-C(-N)=O
#   query=CHEMBL430230 num hits=7 minimum score=0.81 
#  Using CHEMBL430230 CHEMBL261447 CHEMBL261667 CHEMBL259496 CHEMBL408911 CHEMBL260571 CHEMBL376034
672 . 1 25 27 0.37 O=C(-N-c1:n:c(-c2:c:c:c:c:c:2):c:c(-c2:c:c:c:c:c:2):n:1)-c:c:c:c
#   query=CHEMBL331711 num hits=7 minimum score=0.81 
#  Using CHEMBL331711 CHEMBL122952 CHEMBL121085 CHEMBL121526 CHEMBL331180 CHEMBL122996 CHEMBL120999
673 . 1 13 14 0.07 O-c1:n:c(-N):n:c2:n:c:n(-C-C):c:2:1
#   query=CHEMBL282195 num hits=12 minimum score=0.90 
#  Using CHEMBL282195 CHEMBL282376 CHEMBL286411 CHEMBL26681 CHEMBL281322 CHEMBL26465 CHEMBL26464 CHEMBL29953 CHEMBL26909 CHEMBL27016 CHEMBL284217 CHEMBL280778
674 . 1 21 23 0.54 O=C1-N-C2-C-C-C-C-C-2-N-1-C1-C-C-N(-C-C-C-C-C)-C-C-1
#   query=CHEMBL1702304 num hits=58 minimum score=0.80 
#  Using CHEMBL1702304 CHEMBL1315553 CHEMBL1698244 CHEMBL1708625 CHEMBL1423793 CHEMBL1723014 CHEMBL1547892 CHEMBL215713 CHEMBL1529000 CHEMBL585427 CHEMBL1404518 CHEMBL1473784 CHEMBL579131 CHEMBL1535779 CHEMBL1548186 CHEMBL1734732 CHEMBL585068 CHEMBL1578765 CHEMBL1732723 CHEMBL1540253 CHEMBL1488458 CHEMBL582648 CHEMBL1543938 CHEMBL1508706 CHEMBL1724340 CHEMBL1383258 CHEMBL1389031 CHEMBL426327 CHEMBL1870383 CHEMBL1704841 CHEMBL1591103 CHEMBL1700127 CHEMBL1544361 CHEMBL1727265 CHEMBL1310329 CHEMBL1309339 CHEMBL1383762 CHEMBL1351702 CHEMBL1703172 CHEMBL1347901 CHEMBL1321337 CHEMBL1503003 CHEMBL1352666 CHEMBL1092790 CHEMBL1423161 CHEMBL1450371 CHEMBL1525072 CHEMBL1505368 CHEMBL1454557 CHEMBL1576035 CHEMBL1519365 CHEMBL1408659 CHEMBL1535936 CHEMBL1092130 CHEMBL1092789 CHEMBL1472211 CHEMBL1884051 CHEMBL1313768
675 . 1 15 16 0.12 n1:o:c(-C):c(-C(-O)=O):c:1-c1:c:c:c:c:c:1
## Total: 675/668.1s (1.0/s) Complete: 665/368.1s (1.8/s) Incomplete: 0/0.0s Fail: 10 Kill: 0
#   query=CHEMBL370958 num hits=31 minimum score=0.80 
#  Using CHEMBL370958 CHEMBL373121 CHEMBL195323 CHEMBL94036 CHEMBL194425 CHEMBL365532 CHEMBL96140 CHEMBL317155 CHEMBL96294 CHEMBL319480 CHEMBL381860 CHEMBL318120 CHEMBL330387 CHEMBL222460 CHEMBL381679 CHEMBL387384 CHEMBL220943 CHEMBL376310 CHEMBL373401 CHEMBL374900 CHEMBL219791 CHEMBL194061 CHEMBL193647 CHEMBL195561 CHEMBL371409 CHEMBL1668632 CHEMBL1668643 CHEMBL1333556 CHEMBL1668634 CHEMBL1433122 CHEMBL1652496
676 . 1 17 19 0.35 n1:c:c(-C):c(-c2:c:c:c:c:c:2):c2:c:c:c:c:c:1:2
#   query=CHEMBL1543538 num hits=6 minimum score=0.82 
#  Using CHEMBL1543538 CHEMBL1303312 CHEMBL1382474 CHEMBL1360761 CHEMBL297362 CHEMBL1529473
677 . 1 14 15 0.07 S1-C-C-C-N=C-1-N-c1:c:c:c:c:c:1-C
#   query=CHEMBL611900 num hits=100 minimum score=0.90 
#  Using CHEMBL611900 CHEMBL1807854 CHEMBL296017 CHEMBL470888 CHEMBL611899 CHEMBL223846 CHEMBL603379 CHEMBL606510 CHEMBL605466 CHEMBL604223 CHEMBL604426 CHEMBL604224 CHEMBL603588 CHEMBL611585 CHEMBL610992 CHEMBL608177 CHEMBL605679 CHEMBL1807815 CHEMBL609544 CHEMBL387354 CHEMBL605472 CHEMBL603374 CHEMBL604009 CHEMBL603589 CHEMBL606082 CHEMBL607614 CHEMBL1807848 CHEMBL605463 CHEMBL604212 CHEMBL387324 CHEMBL605041 CHEMBL478367 CHEMBL374685 CHEMBL605247 CHEMBL1807850 CHEMBL1807851 CHEMBL611289 CHEMBL608168 CHEMBL605667 CHEMBL608445 CHEMBL603373 CHEMBL604418 CHEMBL222945 CHEMBL345286 CHEMBL608747 CHEMBL1807852 CHEMBL225287 CHEMBL608461 CHEMBL603587 CHEMBL1208537 CHEMBL608649 CHEMBL607606 CHEMBL608949 CHEMBL611290 CHEMBL1807849 CHEMBL374760 CHEMBL605250 CHEMBL426928 CHEMBL604422 CHEMBL260203 CHEMBL1807816 CHEMBL478371 CHEMBL221363 CHEMBL478153 CHEMBL607773 CHEMBL612215 CHEMBL225593 CHEMBL1807855 CHEMBL1807853 CHEMBL608748 CHEMBL225535 CHEMBL608063 CHEMBL605038 CHEMBL91780 CHEMBL609777 CHEMBL1208538 CHEMBL608750 CHEMBL560165 CHEMBL608742 CHEMBL515019 CHEMBL11909 CHEMBL223366 CHEMBL383144 CHEMBL374461 CHEMBL73809 CHEMBL604406 CHEMBL42529 CHEMBL1807859 CHEMBL73237 CHEMBL609214 CHEMBL374737 CHEMBL222442 CHEMBL1791403 CHEMBL607788 CHEMBL375502 CHEMBL610813 CHEMBL607686 CHEMBL604198 CHEMBL610386 CHEMBL224024
678 . 1 18 20 0.64 n1(-C2-O-C(-C)-C(-O)-C-2-O):c:n:c2:c(-N):n:c:n:c:1:2
#   query=CHEMBL1717666 num hits=100 minimum score=0.82 
#  Using CHEMBL1717666 CHEMBL1444705 CHEMBL1888426 CHEMBL1348565 CHEMBL1726483 CHEMBL1729981 CHEMBL1391784 CHEMBL1542350 CHEMBL1607966 CHEMBL1329688 CHEMBL1547530 CHEMBL1302069 CHEMBL1547384 CHEMBL1481579 CHEMBL1613425 CHEMBL39808 CHEMBL408428 CHEMBL1716373 CHEMBL377752 CHEMBL288479 CHEMBL1511111 CHEMBL1723426 CHEMBL1894384 CHEMBL1439338 CHEMBL1543246 CHEMBL1452964 CHEMBL1591744 CHEMBL250977 CHEMBL559405 CHEMBL1367452 CHEMBL431517 CHEMBL1417798 CHEMBL1571811 CHEMBL1705983 CHEMBL1366943 CHEMBL1538078 CHEMBL1611520 CHEMBL1499215 CHEMBL1511624 CHEMBL1311335 CHEMBL1480668 CHEMBL1508575 CHEMBL1879363 CHEMBL41704 CHEMBL1428134 CHEMBL1561759 CHEMBL1334873 CHEMBL1712722 CHEMBL1523583 CHEMBL1481341 CHEMBL1221671 CHEMBL1318270 CHEMBL41746 CHEMBL1541816 CHEMBL1408063 CHEMBL1313851 CHEMBL1440259 CHEMBL1418491 CHEMBL250975 CHEMBL1585943 CHEMBL1360773 CHEMBL1439758 CHEMBL1568425 CHEMBL586232 CHEMBL1254505 CHEMBL1480582 CHEMBL1705301 CHEMBL1491352 CHEMBL1717050 CHEMBL1572897 CHEMBL1466958 CHEMBL1547002 CHEMBL1338480 CHEMBL1425777 CHEMBL1720323 CHEMBL1390392 CHEMBL1482262 CHEMBL1479112 CHEMBL1880827 CHEMBL1497885 CHEMBL1596221 CHEMBL1415152 CHEMBL1884961 CHEMBL1549581 CHEMBL1301750 CHEMBL1906447 CHEMBL1546807 CHEMBL1338166 CHEMBL584009 CHEMBL1453169 CHEMBL1500775 CHEMBL290317 CHEMBL1435742 CHEMBL1337177 CHEMBL1568439 CHEMBL1489176 CHEMBL1538514 CHEMBL1445181 CHEMBL1428696 CHEMBL1478964
679 . 1 18 19 0.49 S(-c1:n:n:c(-c(:c):c:c):n:1-c1:c:c:c:c:c:1)-C-C
#   query=CHEMBL267853 num hits=5 minimum score=0.81 
#  Using CHEMBL267853 CHEMBL1578139 CHEMBL549575 CHEMBL7686 CHEMBL425064
680 . 1 19 20 0.20 N1(-C-c(:n:c):c:n:c)-C-C-N(-c2:c:c:c:c:c:2)-C-C-1
#   query=CHEMBL167462 num hits=100 minimum score=0.84 
#  Using CHEMBL167462 CHEMBL407508 CHEMBL435053 CHEMBL331013 CHEMBL351029 CHEMBL433897 CHEMBL165902 CHEMBL350556 CHEMBL350737 CHEMBL165041 CHEMBL164803 CHEMBL121097 CHEMBL165416 CHEMBL435048 CHEMBL351395 CHEMBL351417 CHEMBL349014 CHEMBL350626 CHEMBL349735 CHEMBL435249 CHEMBL164607 CHEMBL354929 CHEMBL164817 CHEMBL352687 CHEMBL435058 CHEMBL435657 CHEMBL164234 CHEMBL352262 CHEMBL349734 CHEMBL164238 CHEMBL421099 CHEMBL423818 CHEMBL353798 CHEMBL122924 CHEMBL120390 CHEMBL164727 CHEMBL124344 CHEMBL19209 CHEMBL44634 CHEMBL165005 CHEMBL158221 CHEMBL116624 CHEMBL46982 CHEMBL158899 CHEMBL413334 CHEMBL331406 CHEMBL323890 CHEMBL350436 CHEMBL198803 CHEMBL540775 CHEMBL115789 CHEMBL117466 CHEMBL44701 CHEMBL77366 CHEMBL157818 CHEMBL157531 CHEMBL160825 CHEMBL348396 CHEMBL167741 CHEMBL431088 CHEMBL350646 CHEMBL264302 CHEMBL83921 CHEMBL331835 CHEMBL555102 CHEMBL1200159 CHEMBL555783 CHEMBL315935 CHEMBL10499 CHEMBL81 CHEMBL47464 CHEMBL538492 CHEMBL542353 CHEMBL82561 CHEMBL350101 CHEMBL1160091 CHEMBL43775 CHEMBL118256 CHEMBL333192 CHEMBL164572 CHEMBL314193 CHEMBL297052 CHEMBL48021 CHEMBL47700 CHEMBL324486 CHEMBL372337 CHEMBL44797 CHEMBL48079 CHEMBL82577 CHEMBL355304 CHEMBL10030 CHEMBL297782 CHEMBL345352 CHEMBL296526 CHEMBL85894 CHEMBL295903 CHEMBL310357 CHEMBL169162 CHEMBL170427 CHEMBL82437
681 . 1 21 23 2.56 s1:c2:c:c:c:c:c:2:c(-C-c(:c):c:c:c):c:1-c1:c:c:c:c:c:1
#   query=CHEMBL533358 num hits=20 minimum score=0.80 
#  Using CHEMBL533358 CHEMBL528945 CHEMBL525482 CHEMBL535006 CHEMBL526968 CHEMBL529958 CHEMBL536823 CHEMBL581151 CHEMBL527415 CHEMBL524581 CHEMBL527769 CHEMBL533663 CHEMBL535272 CHEMBL547542 CHEMBL527737 CHEMBL588147 CHEMBL530623 CHEMBL530074 CHEMBL1532303 CHEMBL532684
682 . 1 15 16 0.17 N(-c1:c:c:n:c2:c:c:c:c:c:2:1)(-C-C)-C-C
#   query=CHEMBL343334 num hits=100 minimum score=0.84 
#  Using CHEMBL343334 CHEMBL138756 CHEMBL39933 CHEMBL341917 CHEMBL139672 CHEMBL16515 CHEMBL279774 CHEMBL140540 CHEMBL344606 CHEMBL38918 CHEMBL140825 CHEMBL141095 CHEMBL16734 CHEMBL16658 CHEMBL428688 CHEMBL38973 CHEMBL98434 CHEMBL16604 CHEMBL98863 CHEMBL141054 CHEMBL16506 CHEMBL278688 CHEMBL98433 CHEMBL327688 CHEMBL99584 CHEMBL98195 CHEMBL508050 CHEMBL16317 CHEMBL95250 CHEMBL455407 CHEMBL95387 CHEMBL342656 CHEMBL508490 CHEMBL290360 CHEMBL99341 CHEMBL89005 CHEMBL454166 CHEMBL91490 CHEMBL139968 CHEMBL580319 CHEMBL417265 CHEMBL41859 CHEMBL138598 CHEMBL16146 CHEMBL97095 CHEMBL433377 CHEMBL41805 CHEMBL155281 CHEMBL137864 CHEMBL454168 CHEMBL92483 CHEMBL88587 CHEMBL88387 CHEMBL339220 CHEMBL327378 CHEMBL344203 CHEMBL311538 CHEMBL140592 CHEMBL491472 CHEMBL155298 CHEMBL56444 CHEMBL302546 CHEMBL431353 CHEMBL67699 CHEMBL88741 CHEMBL324748 CHEMBL342384 CHEMBL434779 CHEMBL308462 CHEMBL111380 CHEMBL278263 CHEMBL102864 CHEMBL406785 CHEMBL313709 CHEMBL46767 CHEMBL521608 CHEMBL420800 CHEMBL321004 CHEMBL308463 CHEMBL303613 CHEMBL152696 CHEMBL314826 CHEMBL287930 CHEMBL37916 CHEMBL113533 CHEMBL315024 CHEMBL440108 CHEMBL279392 CHEMBL303250 CHEMBL328352 CHEMBL327353 CHEMBL300166 CHEMBL71290 CHEMBL321331 CHEMBL88288 CHEMBL88991 CHEMBL327185 CHEMBL433180 CHEMBL321525 CHEMBL103943
683 . 1 13 13 0.23 N(-C)-C1-c(:c):c(-O-C(-C)(-C)-C-1):c:c
#   query=CHEMBL1378900 num hits=7 minimum score=0.80 
#  Using CHEMBL1378900 CHEMBL1601968 CHEMBL1316034 CHEMBL1498535 CHEMBL1877675 CHEMBL1313448 CHEMBL1323565
684 . 1 25 27 0.73 O-c1:n:c2:c:c:c:c:c:2:c(-C(-N-c2:c:c:c:c:c:2-N(-C-C)-C-C)=O):c:1
#   query=CHEMBL1486163 num hits=4 minimum score=0.92 
#  Using CHEMBL1486163 CHEMBL1501398 CHEMBL1586238 CHEMBL1626251
685 . 1 25 28 0.73 S1-c2:c:c:c:c:c:2-C(-N-c2:c:c:c(-O-C-C):c:c:2)-c2:c:c:c:c:c:2-C-1
#   query=CHEMBL1609180 num hits=8 minimum score=0.81 
#  Using CHEMBL1609180 CHEMBL568348 CHEMBL1541270 CHEMBL1489160 CHEMBL1306737 CHEMBL1424327 CHEMBL1707289 CHEMBL1382095
686 . 1 15 16 0.13 O(-C)-c1:c:c:c:c2:c:c(-C=O):c(:o:c:2:1)=O
#   query=CHEMBL58506 num hits=100 minimum score=0.82 
#  Using CHEMBL58506 CHEMBL59279 CHEMBL353467 CHEMBL58811 CHEMBL58453 CHEMBL79403 CHEMBL59131 CHEMBL66350 CHEMBL293271 CHEMBL351520 CHEMBL291319 CHEMBL354989 CHEMBL58119 CHEMBL296092 CHEMBL303015 CHEMBL66043 CHEMBL432516 CHEMBL108092 CHEMBL108078 CHEMBL66434 CHEMBL168177 CHEMBL349235 CHEMBL35434 CHEMBL350518 CHEMBL293814 CHEMBL167484 CHEMBL172454 CHEMBL58493 CHEMBL164711 CHEMBL520185 CHEMBL485307 CHEMBL69566 CHEMBL68933 CHEMBL167287 CHEMBL164778 CHEMBL325143 CHEMBL111610 CHEMBL164918 CHEMBL167270 CHEMBL298626 CHEMBL350756 CHEMBL511097 CHEMBL164004 CHEMBL503315 CHEMBL305070 CHEMBL482439 CHEMBL521466 CHEMBL46961 CHEMBL352425 CHEMBL1095586 CHEMBL483678 CHEMBL1096921 CHEMBL167851 CHEMBL484490 CHEMBL108885 CHEMBL349201 CHEMBL164637 CHEMBL1097949 CHEMBL1098620 CHEMBL1094611 CHEMBL1096911 CHEMBL107553 CHEMBL303241 CHEMBL57638 CHEMBL1097948 CHEMBL65801 CHEMBL353297 CHEMBL293498 CHEMBL168117 CHEMBL1095567 CHEMBL58711 CHEMBL1094318 CHEMBL167498 CHEMBL59160 CHEMBL433931 CHEMBL82396 CHEMBL58952 CHEMBL323215 CHEMBL353986 CHEMBL166769 CHEMBL321639 CHEMBL351433 CHEMBL1098926 CHEMBL423825 CHEMBL348749 CHEMBL165204 CHEMBL354236 CHEMBL326198 CHEMBL163724 CHEMBL164725 CHEMBL108706 CHEMBL291565 CHEMBL352555 CHEMBL165720 CHEMBL164659 CHEMBL66404 CHEMBL108890 CHEMBL1095587 CHEMBL482872 CHEMBL350783
687 . 1 13 12 0.27 N(-C-C)-C-C-n:c:n:c(:c):c:c:c
#   query=CHEMBL551602 num hits=100 minimum score=0.90 
#  Using CHEMBL551602 CHEMBL550516 CHEMBL559594 CHEMBL561125 CHEMBL558247 CHEMBL553924 CHEMBL558033 CHEMBL1095614 CHEMBL559039 CHEMBL564316 CHEMBL1096274 CHEMBL1098932 CHEMBL1098304 CHEMBL1097961 CHEMBL541255 CHEMBL1185285 CHEMBL262681 CHEMBL556491 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL1221933 CHEMBL610762 CHEMBL162790 CHEMBL611346 CHEMBL1098318 CHEMBL1098624 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL268814 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL409046 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL413230 CHEMBL436898 CHEMBL437607 CHEMBL454044 CHEMBL468719 CHEMBL467872 CHEMBL1207498 CHEMBL524689 CHEMBL525264 CHEMBL1165669 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL438542 CHEMBL413404 CHEMBL414770 CHEMBL412044 CHEMBL508136 CHEMBL384588 CHEMBL386908 CHEMBL385985 CHEMBL268154 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL407604
688 . 1 4 3 0.07 c(:c):c:c
#   query=CHEMBL539222 num hits=100 minimum score=0.89 
#  Using CHEMBL539222 CHEMBL1645594 CHEMBL557551 CHEMBL562773 CHEMBL1774635 CHEMBL553625 CHEMBL1645593 CHEMBL532024 CHEMBL1774639 CHEMBL1682728 CHEMBL555685 CHEMBL1682701 CHEMBL1682727 CHEMBL1682707 CHEMBL1682708 CHEMBL1773086 CHEMBL1682730 CHEMBL1682713 CHEMBL553183 CHEMBL1682721 CHEMBL1682585 CHEMBL1774637 CHEMBL1682725 CHEMBL541735 CHEMBL1645592 CHEMBL1682726 CHEMBL556328 CHEMBL556521 CHEMBL1774634 CHEMBL1682700 CHEMBL1645587 CHEMBL1682724 CHEMBL1682588 CHEMBL1682719 CHEMBL1682466 CHEMBL551763 CHEMBL1774627 CHEMBL1774633 CHEMBL540165 CHEMBL555684 CHEMBL1682722 CHEMBL1682717 CHEMBL1682586 CHEMBL1774583 CHEMBL1682706 CHEMBL1682591 CHEMBL1682463 CHEMBL1682703 CHEMBL1682604 CHEMBL1682716 CHEMBL1774626 CHEMBL1774624 CHEMBL1682457 CHEMBL1774290 CHEMBL1682715 CHEMBL1682607 CHEMBL1774623 CHEMBL1682584 CHEMBL1682456 CHEMBL1682596 CHEMBL1682447 CHEMBL1774453 CHEMBL1774295 CHEMBL529 CHEMBL553184 CHEMBL1682710 CHEMBL541734 CHEMBL553193 CHEMBL1682598 CHEMBL553252 CHEMBL283361 CHEMBL1682468 CHEMBL1774291 CHEMBL152215 CHEMBL61361 CHEMBL1682702 CHEMBL1682583 CHEMBL281691 CHEMBL1201188 CHEMBL539144 CHEMBL1682605 CHEMBL1774296 CHEMBL1774302 CHEMBL584582 CHEMBL558355 CHEMBL1682577 CHEMBL1774292 CHEMBL1682595 CHEMBL1682712 CHEMBL1682458 CHEMBL1682599 CHEMBL1682460 CHEMBL1774451 CHEMBL357554 CHEMBL1774301 CHEMBL1682443 CHEMBL1774297 CHEMBL27100 CHEMBL1681796 CHEMBL1682593
689 F -1 -1 -1 30.00 -
#   query=CHEMBL1886628 num hits=11 minimum score=0.81 
#  Using CHEMBL1886628 CHEMBL1904416 CHEMBL1591755 CHEMBL1883483 CHEMBL1870903 CHEMBL1414385 CHEMBL1571613 CHEMBL1317489 CHEMBL1878707 CHEMBL1530585 CHEMBL1721227
690 . 1 22 24 0.27 N1(-C-C-C(-C(-N-c2:c:c:c:c:c:2)=O)-C-C-1)-C(-c1:o:c:c:c:1)=O
#   query=CHEMBL254850 num hits=16 minimum score=0.80 
#  Using CHEMBL254850 CHEMBL252765 CHEMBL252766 CHEMBL442430 CHEMBL241986 CHEMBL242194 CHEMBL1408307 CHEMBL244995 CHEMBL241985 CHEMBL244994 CHEMBL252969 CHEMBL1371337 CHEMBL245214 CHEMBL388460 CHEMBL1272257 CHEMBL244996
691 . 1 17 19 0.26 S(-C)-c1:c:c:c2:n:c(-c3:c:c:c:c:c:3):c:n:2:c:1
#   query=CHEMBL433106 num hits=100 minimum score=0.80 
#  Using CHEMBL433106 CHEMBL70686 CHEMBL72410 CHEMBL73697 CHEMBL305462 CHEMBL70310 CHEMBL307470 CHEMBL439759 CHEMBL73373 CHEMBL310039 CHEMBL73000 CHEMBL72348 CHEMBL306950 CHEMBL307471 CHEMBL308102 CHEMBL72924 CHEMBL310920 CHEMBL308269 CHEMBL185359 CHEMBL316559 CHEMBL284530 CHEMBL367654 CHEMBL243434 CHEMBL241237 CHEMBL1076103 CHEMBL305615 CHEMBL291096 CHEMBL37258 CHEMBL1790185 CHEMBL388451 CHEMBL307384 CHEMBL45115 CHEMBL300563 CHEMBL431409 CHEMBL384052 CHEMBL39616 CHEMBL284538 CHEMBL1790183 CHEMBL253574 CHEMBL569262 CHEMBL288002 CHEMBL253788 CHEMBL39461 CHEMBL435573 CHEMBL1075715 CHEMBL269788 CHEMBL288941 CHEMBL290598 CHEMBL35718 CHEMBL432081 CHEMBL426755 CHEMBL1075716 CHEMBL433070 CHEMBL412388 CHEMBL263301 CHEMBL428997 CHEMBL283276 CHEMBL289327 CHEMBL416824 CHEMBL39696 CHEMBL47300 CHEMBL265734 CHEMBL389100 CHEMBL1162426 CHEMBL481719 CHEMBL453412 CHEMBL243014 CHEMBL270923 CHEMBL398665 CHEMBL39906 CHEMBL507148 CHEMBL415649 CHEMBL411572 CHEMBL221056 CHEMBL444522 CHEMBL36818 CHEMBL37260 CHEMBL450923 CHEMBL94293 CHEMBL381157 CHEMBL322499 CHEMBL98935 CHEMBL93304 CHEMBL65468 CHEMBL1205204 CHEMBL307033 CHEMBL382871 CHEMBL381825 CHEMBL73042 CHEMBL387307 CHEMBL148751 CHEMBL385573 CHEMBL415004 CHEMBL507121 CHEMBL229655 CHEMBL46843 CHEMBL285145 CHEMBL240982 CHEMBL1075718 CHEMBL552154
692 . 1 11 10 0.18 N(-C)-C(-C)-C-c(:c):c:c:c:c
#   query=CHEMBL1438004 num hits=15 minimum score=0.80 
#  Using CHEMBL1438004 CHEMBL1365816 CHEMBL1560167 CHEMBL1730913 CHEMBL1735761 CHEMBL1402366 CHEMBL1336333 CHEMBL1533407 CHEMBL1331086 CHEMBL1559230 CHEMBL1452475 CHEMBL1375647 CHEMBL1563886 CHEMBL1725113 CHEMBL1581723
693 . 1 17 18 0.12 O=C(-N-c1:s:c:c:n:1)-C-S-c1:n:n:c(-C):n:1-C
#   query=CHEMBL1872500 num hits=100 minimum score=0.80 
#  Using CHEMBL1872500 CHEMBL1905786 CHEMBL1891734 CHEMBL1877419 CHEMBL1898612 CHEMBL1871288 CHEMBL1896864 CHEMBL34536 CHEMBL34316 CHEMBL284830 CHEMBL1685072 CHEMBL259632 CHEMBL499593 CHEMBL610800 CHEMBL466993 CHEMBL453077 CHEMBL454359 CHEMBL455592 CHEMBL502163 CHEMBL514758 CHEMBL519254 CHEMBL607340 CHEMBL507712 CHEMBL553154 CHEMBL469027 CHEMBL514366 CHEMBL511773 CHEMBL1651268 CHEMBL1831050 CHEMBL1163210 CHEMBL266880 CHEMBL376524 CHEMBL415777 CHEMBL414522 CHEMBL436898 CHEMBL437607 CHEMBL468719 CHEMBL467872 CHEMBL1207498 CHEMBL1165669 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL414770 CHEMBL412044 CHEMBL386908 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL415378 CHEMBL413822 CHEMBL407705 CHEMBL386208 CHEMBL406224 CHEMBL406174 CHEMBL411198 CHEMBL413217 CHEMBL1697757 CHEMBL288981 CHEMBL526364 CHEMBL501954 CHEMBL125858 CHEMBL265918 CHEMBL219203 CHEMBL263497 CHEMBL262828 CHEMBL263049 CHEMBL265802 CHEMBL304800 CHEMBL411336 CHEMBL437614 CHEMBL454875 CHEMBL487840 CHEMBL503005 CHEMBL504373 CHEMBL504678 CHEMBL507301 CHEMBL506017 CHEMBL526160 CHEMBL607342 CHEMBL406534 CHEMBL413449 CHEMBL502956 CHEMBL405501 CHEMBL499715 CHEMBL506545 CHEMBL268827 CHEMBL412211 CHEMBL510526 CHEMBL527060 CHEMBL439433 CHEMBL413071 CHEMBL408066 CHEMBL405333 CHEMBL454618 CHEMBL454360 CHEMBL461947 CHEMBL476540 CHEMBL487647
694 . 1 6 5 0.09 c(-C)(:c:c):c:c
#   query=CHEMBL111976 num hits=6 minimum score=0.80 
#  Using CHEMBL111976 CHEMBL113315 CHEMBL112477 CHEMBL325305 CHEMBL112630 CHEMBL114242
695 . 1 19 20 0.15 N(-C-C(-O)=O)(-C(-c1:c:c:c:c:c:1-S)=O)-C1-C-C-C-C-1
#   query=CHEMBL1322576 num hits=91 minimum score=0.80 
#  Using CHEMBL1322576 CHEMBL1304025 CHEMBL1589285 CHEMBL1542620 CHEMBL1428895 CHEMBL1457328 CHEMBL1569773 CHEMBL1485876 CHEMBL1321357 CHEMBL1490580 CHEMBL1736206 CHEMBL1337377 CHEMBL192320 CHEMBL1557926 CHEMBL1458553 CHEMBL1341489 CHEMBL1705888 CHEMBL1533515 CHEMBL1563101 CHEMBL192922 CHEMBL1326390 CHEMBL363368 CHEMBL363176 CHEMBL191294 CHEMBL1725296 CHEMBL190630 CHEMBL367321 CHEMBL1502823 CHEMBL176160 CHEMBL370945 CHEMBL427361 CHEMBL192735 CHEMBL191797 CHEMBL195376 CHEMBL434733 CHEMBL425191 CHEMBL364669 CHEMBL192245 CHEMBL1388271 CHEMBL195793 CHEMBL365755 CHEMBL191191 CHEMBL366586 CHEMBL370964 CHEMBL195850 CHEMBL195686 CHEMBL1906301 CHEMBL195151 CHEMBL191926 CHEMBL370091 CHEMBL1608481 CHEMBL1732754 CHEMBL1393605 CHEMBL192583 CHEMBL1612704 CHEMBL189111 CHEMBL373288 CHEMBL192541 CHEMBL233460 CHEMBL1797988 CHEMBL364672 CHEMBL1479740 CHEMBL195438 CHEMBL192134 CHEMBL1493217 CHEMBL370291 CHEMBL193119 CHEMBL192086 CHEMBL191928 CHEMBL365601 CHEMBL189924 CHEMBL366200 CHEMBL191243 CHEMBL1565573 CHEMBL1592443 CHEMBL439856 CHEMBL1524919 CHEMBL1582672 CHEMBL1607930 CHEMBL1904571 CHEMBL372215 CHEMBL1359058 CHEMBL372489 CHEMBL192547 CHEMBL1880194 CHEMBL372893 CHEMBL1362063 CHEMBL336149 CHEMBL1394569 CHEMBL1363470 CHEMBL1524642
696 . 1 17 16 0.34 N(-C-c:c:c)(-C(-c:c:c)=O)-C(-C=O)-C-c:c:c
#   query=CHEMBL293291 num hits=73 minimum score=0.81 
#  Using CHEMBL293291 CHEMBL293070 CHEMBL418512 CHEMBL293381 CHEMBL58568 CHEMBL61130 CHEMBL294484 CHEMBL58803 CHEMBL291957 CHEMBL57948 CHEMBL550064 CHEMBL57971 CHEMBL291340 CHEMBL60739 CHEMBL294249 CHEMBL293790 CHEMBL61647 CHEMBL57360 CHEMBL291705 CHEMBL416137 CHEMBL58310 CHEMBL292682 CHEMBL293766 CHEMBL61807 CHEMBL61645 CHEMBL61825 CHEMBL59599 CHEMBL293981 CHEMBL432716 CHEMBL60484 CHEMBL59381 CHEMBL598184 CHEMBL552796 CHEMBL60456 CHEMBL58372 CHEMBL61308 CHEMBL57695 CHEMBL58558 CHEMBL61685 CHEMBL62026 CHEMBL58693 CHEMBL301680 CHEMBL431918 CHEMBL294754 CHEMBL289469 CHEMBL1628633 CHEMBL291046 CHEMBL291444 CHEMBL597984 CHEMBL293918 CHEMBL80417 CHEMBL312033 CHEMBL76601 CHEMBL80889 CHEMBL307589 CHEMBL412894 CHEMBL603673 CHEMBL596758 CHEMBL598804 CHEMBL151930 CHEMBL306606 CHEMBL604083 CHEMBL605562 CHEMBL598805 CHEMBL596951 CHEMBL599011 CHEMBL596952 CHEMBL76788 CHEMBL599012 CHEMBL1322347 CHEMBL598803 CHEMBL605772 CHEMBL1594887
697 . 1 15 16 0.23 O=C(-N-C-C)-c1:n:n(-C):c2:c:c:c:c:c:2:1
#   query=CHEMBL81672 num hits=55 minimum score=0.80 
#  Using CHEMBL81672 CHEMBL80102 CHEMBL312649 CHEMBL8494 CHEMBL8474 CHEMBL310438 CHEMBL310834 CHEMBL423686 CHEMBL81270 CHEMBL81264 CHEMBL432642 CHEMBL167705 CHEMBL309247 CHEMBL310767 CHEMBL78081 CHEMBL78598 CHEMBL310823 CHEMBL79712 CHEMBL325007 CHEMBL321006 CHEMBL331598 CHEMBL112100 CHEMBL311324 CHEMBL84031 CHEMBL326212 CHEMBL326586 CHEMBL333831 CHEMBL81014 CHEMBL310587 CHEMBL251481 CHEMBL310118 CHEMBL78919 CHEMBL249449 CHEMBL251482 CHEMBL422266 CHEMBL400163 CHEMBL331364 CHEMBL112508 CHEMBL113322 CHEMBL135448 CHEMBL32685 CHEMBL323917 CHEMBL113460 CHEMBL326795 CHEMBL136021 CHEMBL135641 CHEMBL325006 CHEMBL112864 CHEMBL422799 CHEMBL135640 CHEMBL135962 CHEMBL343378 CHEMBL147221 CHEMBL424646 CHEMBL343129
698 . 1 24 25 0.31 N(-C(-C(-N)-C-C-c1:c:c:c:c:c:1)=O)-C(-C)-C(-N-c1:c:c:c:c:c:1)=O
#   query=CHEMBL586510 num hits=38 minimum score=0.80 
#  Using CHEMBL586510 CHEMBL548124 CHEMBL546092 CHEMBL525706 CHEMBL534159 CHEMBL546848 CHEMBL528458 CHEMBL586584 CHEMBL586923 CHEMBL536455 CHEMBL580789 CHEMBL528152 CHEMBL530065 CHEMBL586847 CHEMBL587191 CHEMBL580494 CHEMBL548214 CHEMBL533474 CHEMBL536116 CHEMBL530366 CHEMBL586493 CHEMBL533440 CHEMBL547960 CHEMBL588940 CHEMBL586983 CHEMBL532266 CHEMBL531430 CHEMBL527722 CHEMBL587403 CHEMBL528144 CHEMBL537140 CHEMBL528220 CHEMBL527665 CHEMBL545938 CHEMBL530799 CHEMBL236928 CHEMBL588159 CHEMBL588275
699 . 1 25 28 2.00 o1:c(-c2:c:c:c3:c(-N-c4:c:c:c:c:c:4):c:c:n:c:3:c:2):c:c:c:1-C-N-C
#   query=CHEMBL1475601 num hits=8 minimum score=0.80 
#  Using CHEMBL1475601 CHEMBL1864492 CHEMBL1887518 CHEMBL1725340 CHEMBL1879045 CHEMBL1330697 CHEMBL1318569 CHEMBL1896947
700 . 1 16 16 0.08 N(-c1:c:c:c:c:c:1)(-C-C)-C(-C-O-C(-C)=O)=O
## Total: 700/708.8s (1.0/s) Complete: 689/378.8s (1.8/s) Incomplete: 0/0.0s Fail: 11 Kill: 0
#   query=CHEMBL1381565 num hits=2 minimum score=0.80 
#  Using CHEMBL1381565 CHEMBL1482026
701 . 1 16 16 0.02 N(-O)(-c1:c:c:c:c(-C(-C=C-N(-C)-C)=O):c:1)=O
#   query=CHEMBL355673 num hits=7 minimum score=0.82 
#  Using CHEMBL355673 CHEMBL170597 CHEMBL16139 CHEMBL352574 CHEMBL171207 CHEMBL170919 CHEMBL170367
702 . 1 15 15 0.09 N1(-C-C(-S-C)-C-C-1-C(-O)=O)-C(-C-C-S)=O
#   query=CHEMBL552449 num hits=4 minimum score=0.90 
#  Using CHEMBL552449 CHEMBL560443 CHEMBL559712 CHEMBL559711
703 . 1 24 26 0.34 O-c1:c:c:c:c2:c(-N-C-C-c3:c:c:c(-C(-C)(-C)-C):c:c:3):n:c:n:c:2:1
#   query=CHEMBL314387 num hits=51 minimum score=0.80 
#  Using CHEMBL314387 CHEMBL85576 CHEMBL55764 CHEMBL85188 CHEMBL444587 CHEMBL315297 CHEMBL87549 CHEMBL85573 CHEMBL85875 CHEMBL313440 CHEMBL85919 CHEMBL313680 CHEMBL313131 CHEMBL87730 CHEMBL87423 CHEMBL298538 CHEMBL441062 CHEMBL85958 CHEMBL313553 CHEMBL314001 CHEMBL88004 CHEMBL87013 CHEMBL86085 CHEMBL313034 CHEMBL315020 CHEMBL56862 CHEMBL87383 CHEMBL48203 CHEMBL298819 CHEMBL55903 CHEMBL54659 CHEMBL56456 CHEMBL440479 CHEMBL56709 CHEMBL55584 CHEMBL300876 CHEMBL56169 CHEMBL82853 CHEMBL56366 CHEMBL293822 CHEMBL54007 CHEMBL293321 CHEMBL55697 CHEMBL56532 CHEMBL413323 CHEMBL56861 CHEMBL49246 CHEMBL56311 CHEMBL299045 CHEMBL1717611 CHEMBL357573
704 . 1 18 19 0.32 Cl-c1:c:c:c(-c2:c(-C-C):n:c(-N):n:c:2-N):c:c:1-N
#   query=CHEMBL504080 num hits=100 minimum score=0.82 
#  Using CHEMBL504080 CHEMBL500847 CHEMBL503143 CHEMBL447661 CHEMBL1868756 CHEMBL1831050 CHEMBL237139 CHEMBL237791 CHEMBL392177 CHEMBL393197 CHEMBL411346 CHEMBL411154 CHEMBL444098 CHEMBL392393 CHEMBL1701239 CHEMBL1717083 CHEMBL1717256 CHEMBL1709580 CHEMBL1720234 CHEMBL1879023 CHEMBL410958 CHEMBL410172 CHEMBL1310961 CHEMBL1726563 CHEMBL394317 CHEMBL394318 CHEMBL240194 CHEMBL1867124 CHEMBL1321087 CHEMBL1883454 CHEMBL609744 CHEMBL1719562 CHEMBL1831049 CHEMBL237792 CHEMBL266586 CHEMBL611404 CHEMBL611406 CHEMBL611143 CHEMBL1734427 CHEMBL58029 CHEMBL291708 CHEMBL292837 CHEMBL318213 CHEMBL1701320 CHEMBL1163210 CHEMBL266880 CHEMBL415777 CHEMBL414522 CHEMBL436898 CHEMBL437607 CHEMBL468719 CHEMBL1207498 CHEMBL525264 CHEMBL1165669 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL414770 CHEMBL412044 CHEMBL386908 CHEMBL268154 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL415378 CHEMBL413822 CHEMBL407705 CHEMBL386208 CHEMBL406224 CHEMBL406174 CHEMBL411198 CHEMBL413217 CHEMBL1697757 CHEMBL1868687 CHEMBL1371919 CHEMBL1333115 CHEMBL1481204 CHEMBL1702063 CHEMBL1185860 CHEMBL34536 CHEMBL34316 CHEMBL284830 CHEMBL505476 CHEMBL1685072 CHEMBL344583 CHEMBL1528190 CHEMBL294691 CHEMBL331714 CHEMBL560238 CHEMBL301276 CHEMBL408764 CHEMBL1521553 CHEMBL1700555 CHEMBL1736721 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860
705 . 1 5 4 0.09 c(-C)(:c):c:c
#   query=CHEMBL1511903 num hits=6 minimum score=0.80 
#  Using CHEMBL1511903 CHEMBL1353723 CHEMBL1441761 CHEMBL1444516 CHEMBL1719895 CHEMBL1472767
706 . 1 21 23 0.20 S(-c1:n:c2:c:c:c:c:c:2:n:1)-C-C(-N-c1:c:c:c(-C):c:c:1)=O
#   query=CHEMBL1887552 num hits=3 minimum score=0.98 
#  Using CHEMBL1887552 CHEMBL1879948 CHEMBL1479742
707 . 1 22 23 0.52 N(-C-C)(-C(-C-C-C)=O)-C1-C-C-C(-C(-C-c2:c:c:c:c:c:2)-C-1)=O
#   query=CHEMBL1570953 num hits=2 minimum score=0.89 
#  Using CHEMBL1570953 CHEMBL1518597
708 . 1 17 17 0.03 O1-C-C-N(-C-C-N-C(-C(-C-C)-C-C-C)=O)-C-C-1
#   query=CHEMBL256491 num hits=4 minimum score=0.87 
#  Using CHEMBL256491 CHEMBL408907 CHEMBL257721 CHEMBL404579
709 . 1 22 24 0.32 O1-c2:c:c:c:c:c:2-C(-C#C-c2:c:c:c:c:c:2)-C(-C(-F)(-C)-C)-C-1
#   query=CHEMBL181203 num hits=17 minimum score=0.80 
#  Using CHEMBL181203 CHEMBL426425 CHEMBL368686 CHEMBL180107 CHEMBL179757 CHEMBL179805 CHEMBL192138 CHEMBL179781 CHEMBL190821 CHEMBL136961 CHEMBL371200 CHEMBL191894 CHEMBL341774 CHEMBL179376 CHEMBL192650 CHEMBL345106 CHEMBL413554
710 . 1 16 18 0.26 N12-c3:c:c:c:c:c:3-C-C-C-2-C-N(-C-C)-C-C-1
#   query=CHEMBL1444509 num hits=5 minimum score=0.84 
#  Using CHEMBL1444509 CHEMBL1606987 CHEMBL1905517 CHEMBL1888813 CHEMBL1402657
711 . 1 24 25 0.08 N(-C(-C)=O)-C(-C(-N-c1:c:c:c:c:c:1)=O)-C(-N-C-c1:c:c:c:c:c:1)=O
#   query=CHEMBL71014 num hits=100 minimum score=0.80 
#  Using CHEMBL71014 CHEMBL70639 CHEMBL332891 CHEMBL192014 CHEMBL114665 CHEMBL324369 CHEMBL469898 CHEMBL70571 CHEMBL365385 CHEMBL420932 CHEMBL68890 CHEMBL19611 CHEMBL71482 CHEMBL306189 CHEMBL118429 CHEMBL71713 CHEMBL324947 CHEMBL131024 CHEMBL323677 CHEMBL285418 CHEMBL324804 CHEMBL324106 CHEMBL335002 CHEMBL324140 CHEMBL122207 CHEMBL469897 CHEMBL422948 CHEMBL117846 CHEMBL236446 CHEMBL351531 CHEMBL119266 CHEMBL308429 CHEMBL114458 CHEMBL306224 CHEMBL430704 CHEMBL117220 CHEMBL417947 CHEMBL306470 CHEMBL116564 CHEMBL288813 CHEMBL336027 CHEMBL263194 CHEMBL57322 CHEMBL118365 CHEMBL95237 CHEMBL390013 CHEMBL265052 CHEMBL405795 CHEMBL1221523 CHEMBL237078 CHEMBL509658 CHEMBL281963 CHEMBL440668 CHEMBL324267 CHEMBL395673 CHEMBL395674 CHEMBL406945 CHEMBL135415 CHEMBL335075 CHEMBL29852 CHEMBL114094 CHEMBL282340 CHEMBL41771 CHEMBL1255671 CHEMBL50209 CHEMBL308032 CHEMBL1775066 CHEMBL1775059 CHEMBL331355 CHEMBL342840 CHEMBL366040 CHEMBL401445 CHEMBL600870 CHEMBL101898 CHEMBL135907 CHEMBL41644 CHEMBL1255674 CHEMBL162600 CHEMBL290316 CHEMBL116972 CHEMBL31405 CHEMBL482449 CHEMBL70049 CHEMBL263254 CHEMBL289385 CHEMBL416432 CHEMBL431510 CHEMBL405455 CHEMBL502949 CHEMBL426194 CHEMBL296783 CHEMBL414171 CHEMBL203170 CHEMBL1090964 CHEMBL203602 CHEMBL380638 CHEMBL263822 CHEMBL275983 CHEMBL412471 CHEMBL263255
712 . 1 16 17 0.33 O=C-N-C(-C=O)-C-c1:c2:c:c:c:c:c:2:n:c:1
#   query=CHEMBL406096 num hits=100 minimum score=0.96 
#  Using CHEMBL406096 CHEMBL285210 CHEMBL386439 CHEMBL284533 CHEMBL406353 CHEMBL383895 CHEMBL35681 CHEMBL290117 CHEMBL443837 CHEMBL36350 CHEMBL32077 CHEMBL409646 CHEMBL288089 CHEMBL286568 CHEMBL286898 CHEMBL34888 CHEMBL286781 CHEMBL36577 CHEMBL34827 CHEMBL32380 CHEMBL34838 CHEMBL286315 CHEMBL286194 CHEMBL165051 CHEMBL285015 CHEMBL164452 CHEMBL165190 CHEMBL32480 CHEMBL349016 CHEMBL285680 CHEMBL351949 CHEMBL32641 CHEMBL552570 CHEMBL545402 CHEMBL284515 CHEMBL34881 CHEMBL36015 CHEMBL416780 CHEMBL32785 CHEMBL32721 CHEMBL1681929 CHEMBL599906 CHEMBL164850 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL407914 CHEMBL449636 CHEMBL459042 CHEMBL507338 CHEMBL527429 CHEMBL1269163 CHEMBL1709839 CHEMBL319667 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL268814 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL409046 CHEMBL414466 CHEMBL415777 CHEMBL414522
713 . 1 5 4 0.09 c(-C)(:c):c:c
#   query=CHEMBL593872 num hits=36 minimum score=0.80 
#  Using CHEMBL593872 CHEMBL609004 CHEMBL1094891 CHEMBL593173 CHEMBL594099 CHEMBL593638 CHEMBL593639 CHEMBL594332 CHEMBL593648 CHEMBL606151 CHEMBL1097788 CHEMBL604686 CHEMBL603837 CHEMBL1097789 CHEMBL603629 CHEMBL604890 CHEMBL596405 CHEMBL593649 CHEMBL596201 CHEMBL1610645 CHEMBL586006 CHEMBL593269 CHEMBL1096199 CHEMBL518011 CHEMBL577448 CHEMBL604100 CHEMBL1437869 CHEMBL1366497 CHEMBL1305227 CHEMBL1825008 CHEMBL1099205 CHEMBL1098177 CHEMBL1825006 CHEMBL1098341 CHEMBL602214 CHEMBL1321516
714 . 1 14 13 0.10 N(-C=C(-C=O)-C(-c:c:c)-C-C=O)-C-C
#   query=CHEMBL304837 num hits=100 minimum score=0.87 
#  Using CHEMBL304088 CHEMBL304837 CHEMBL305970 CHEMBL307337 CHEMBL71193 CHEMBL1205251 CHEMBL306653 CHEMBL71656 CHEMBL70088 CHEMBL69812 CHEMBL294219 CHEMBL1206672 CHEMBL65210 CHEMBL431753 CHEMBL67470 CHEMBL1205210 CHEMBL304539 CHEMBL71408 CHEMBL304999 CHEMBL66167 CHEMBL448161 CHEMBL308425 CHEMBL307523 CHEMBL1206787 CHEMBL1257070 CHEMBL68197 CHEMBL1205216 CHEMBL308661 CHEMBL69010 CHEMBL1205222 CHEMBL135685 CHEMBL341414 CHEMBL135128 CHEMBL336578 CHEMBL134453 CHEMBL135299 CHEMBL134935 CHEMBL135876 CHEMBL66565 CHEMBL134505 CHEMBL303249 CHEMBL1206746 CHEMBL68126 CHEMBL133535 CHEMBL303491 CHEMBL1206748 CHEMBL334512 CHEMBL69806 CHEMBL1615446 CHEMBL135976 CHEMBL134921 CHEMBL419077 CHEMBL1207602 CHEMBL55025 CHEMBL1205128 CHEMBL68208 CHEMBL1205217 CHEMBL1205272 CHEMBL73610 CHEMBL300530 CHEMBL1206723 CHEMBL153623 CHEMBL302975 CHEMBL1206739 CHEMBL132643 CHEMBL70131 CHEMBL1205234 CHEMBL71774 CHEMBL71378 CHEMBL1205256 CHEMBL134150 CHEMBL69141 CHEMBL1205224 CHEMBL133315 CHEMBL419441 CHEMBL334948 CHEMBL68623 CHEMBL303143 CHEMBL68850 CHEMBL1205220 CHEMBL1207606 CHEMBL134531 CHEMBL66871 CHEMBL421912 CHEMBL304598 CHEMBL71763 CHEMBL67925 CHEMBL1205214 CHEMBL69310 CHEMBL1205226 CHEMBL311459 CHEMBL70212 CHEMBL1205235 CHEMBL431183 CHEMBL134051 CHEMBL309011 CHEMBL1206799 CHEMBL134550 CHEMBL72575 CHEMBL306648
715 . 1 12 12 0.16 S1-C(-C)=C(-N(-C=O)-C-1-C)-C(-O)=O
#   query=CHEMBL607523 num hits=9 minimum score=0.82 
#  Using CHEMBL607523 CHEMBL607521 CHEMBL593657 CHEMBL592912 CHEMBL595961 CHEMBL594820 CHEMBL610468 CHEMBL603319 CHEMBL609273
716 . 1 24 26 0.29 N1(-C=C-C(-c2:c:c:c(-O):c:c:2-O)=O)-C-C-C(-c2:c:c:c:c:c:2)-C-C-1
#   query=CHEMBL571233 num hits=4 minimum score=0.80 
#  Using CHEMBL571233 CHEMBL1406261 CHEMBL1164648 CHEMBL1165588
717 . 1 23 25 0.33 N1(-C-C-C(-C(-c2:c:c:c:c:c:2)=O)-C-C-1)-C(-c1:c:c:c:c:c:1-C)=O
#   query=CHEMBL1602988 num hits=3 minimum score=0.86 
#  Using CHEMBL1602988 CHEMBL1301929 CHEMBL1323011
718 . 1 22 24 0.16 N(-c1:c:c:c:c:c:1-O-C)-C(-C-O-c1:c:c:c2-O-C-O-c:2:c:1)=O
#   query=CHEMBL144955 num hits=4 minimum score=0.87 
#  Using CHEMBL144955 CHEMBL145540 CHEMBL142529 CHEMBL145342
719 . 1 13 13 0.05 n:c(-C):o:c(:c1:c:c:c:c(-C):c:1)=O
#   query=CHEMBL501751 num hits=72 minimum score=0.80 
#  Using CHEMBL501751 CHEMBL497739 CHEMBL1203983 CHEMBL500435 CHEMBL500952 CHEMBL501752 CHEMBL500169 CHEMBL500436 CHEMBL497049 CHEMBL497949 CHEMBL525443 CHEMBL1203982 CHEMBL1271910 CHEMBL1203981 CHEMBL1271472 CHEMBL1271578 CHEMBL496862 CHEMBL524647 CHEMBL1272022 CHEMBL497055 CHEMBL1271966 CHEMBL1272078 CHEMBL465217 CHEMBL1271632 CHEMBL498105 CHEMBL514409 CHEMBL525550 CHEMBL1271471 CHEMBL1272289 CHEMBL1272236 CHEMBL1271576 CHEMBL1272181 CHEMBL1271631 CHEMBL525203 CHEMBL1272237 CHEMBL1272180 CHEMBL1271524 CHEMBL1271577 CHEMBL485642 CHEMBL519213 CHEMBL1271470 CHEMBL465016 CHEMBL1272291 CHEMBL465015 CHEMBL1269806 CHEMBL498265 CHEMBL1271796 CHEMBL1272127 CHEMBL1272290 CHEMBL1272238 CHEMBL502835 CHEMBL525909 CHEMBL1271853 CHEMBL498088 CHEMBL1271736 CHEMBL518867 CHEMBL1272182 CHEMBL1271683 CHEMBL498266 CHEMBL1272128 CHEMBL524453 CHEMBL485643 CHEMBL483781 CHEMBL1272077 CHEMBL1272126 CHEMBL414762 CHEMBL442127 CHEMBL438913 CHEMBL53189 CHEMBL297487 CHEMBL1486880 CHEMBL431935
720 . 1 7 6 0.10 N-c:c:c:c:c:c
#   query=CHEMBL1240606 num hits=100 minimum score=0.91 
#  Using CHEMBL1240606 CHEMBL1240605 CHEMBL1240611 CHEMBL1240602 CHEMBL1221883 CHEMBL1096655 CHEMBL397876 CHEMBL415644 CHEMBL214707 CHEMBL412698 CHEMBL428320 CHEMBL438096 CHEMBL411637 CHEMBL410938 CHEMBL384306 CHEMBL525820 CHEMBL252926 CHEMBL564571 CHEMBL1800545 CHEMBL1800546 CHEMBL413607 CHEMBL1240616 CHEMBL1240607 CHEMBL398704 CHEMBL455574 CHEMBL439479 CHEMBL268084 CHEMBL430206 CHEMBL413405 CHEMBL413605 CHEMBL500753 CHEMBL412257 CHEMBL411200 CHEMBL276082 CHEMBL603517 CHEMBL414077 CHEMBL266298 CHEMBL249642 CHEMBL592413 CHEMBL527084 CHEMBL266963 CHEMBL413606 CHEMBL437202 CHEMBL252927 CHEMBL1240596 CHEMBL252512 CHEMBL439289 CHEMBL412011 CHEMBL437779 CHEMBL428059 CHEMBL267189 CHEMBL266789 CHEMBL414283 CHEMBL524660 CHEMBL263603 CHEMBL1253449 CHEMBL409781 CHEMBL437273 CHEMBL529902 CHEMBL427801 CHEMBL428147 CHEMBL611013 CHEMBL526169 CHEMBL436869 CHEMBL409654 CHEMBL1651961 CHEMBL1651959 CHEMBL558944 CHEMBL438935 CHEMBL403341 CHEMBL410398 CHEMBL1215929 CHEMBL415619 CHEMBL409324 CHEMBL508083 CHEMBL1240678 CHEMBL427644 CHEMBL403317 CHEMBL1240599 CHEMBL401163 CHEMBL593680 CHEMBL524475 CHEMBL499962 CHEMBL527214 CHEMBL500745 CHEMBL265872 CHEMBL438574 CHEMBL1240695 CHEMBL1688107 CHEMBL1222078 CHEMBL525076 CHEMBL413030 CHEMBL1098638 CHEMBL437465 CHEMBL409611 CHEMBL470273 CHEMBL268534 CHEMBL266412 CHEMBL266411 CHEMBL429724
721 F -1 -1 -1 30.00 -
#   query=CHEMBL351785 num hits=4 minimum score=0.93 
#  Using CHEMBL351785 CHEMBL177661 CHEMBL177594 CHEMBL367643
722 . 1 23 25 0.25 N(-O)(-C)-C(-C(-c1:c:c:c:c:c:1)=C-c1:c:c:c2:c:c:c:c:c:2:c:1)=O
#   query=CHEMBL1864290 num hits=3 minimum score=0.81 
#  Using CHEMBL1864290 CHEMBL1508599 CHEMBL1898919
723 . 1 18 20 0.21 S1-C-C2-N(-C(-C-N(-C-c3:c:c:c:c:c:3)-C-2=O)=O)-C-1
#   query=CHEMBL1644999 num hits=30 minimum score=0.80 
#  Using CHEMBL1644999 CHEMBL1644998 CHEMBL1645000 CHEMBL250854 CHEMBL1644996 CHEMBL53004 CHEMBL398325 CHEMBL1644990 CHEMBL1644992 CHEMBL1644985 CHEMBL399965 CHEMBL400888 CHEMBL519516 CHEMBL1644986 CHEMBL1644995 CHEMBL299426 CHEMBL522386 CHEMBL1644997 CHEMBL249029 CHEMBL401479 CHEMBL479473 CHEMBL1092162 CHEMBL1834361 CHEMBL243035 CHEMBL1834360 CHEMBL430000 CHEMBL1834356 CHEMBL396202 CHEMBL242814 CHEMBL250474
724 . 1 22 22 7.01 N1(-C-C)-C-c(:c(:c):c(:c:c:c):c:c:c-O):c(-C-C-1-C):c:c:c
#   query=CHEMBL122855 num hits=64 minimum score=0.80 
#  Using CHEMBL122855 CHEMBL123208 CHEMBL121991 CHEMBL123375 CHEMBL338974 CHEMBL122389 CHEMBL122891 CHEMBL126066 CHEMBL125637 CHEMBL121871 CHEMBL422912 CHEMBL425139 CHEMBL124449 CHEMBL421094 CHEMBL170196 CHEMBL123713 CHEMBL123348 CHEMBL332962 CHEMBL51078 CHEMBL296731 CHEMBL51622 CHEMBL299151 CHEMBL51084 CHEMBL330866 CHEMBL49192 CHEMBL48459 CHEMBL50906 CHEMBL295369 CHEMBL436171 CHEMBL333324 CHEMBL49207 CHEMBL48602 CHEMBL413098 CHEMBL49262 CHEMBL51001 CHEMBL418269 CHEMBL52046 CHEMBL1546790 CHEMBL411309 CHEMBL1778584 CHEMBL1164410 CHEMBL1403059 CHEMBL1333115 CHEMBL1481204 CHEMBL454875 CHEMBL476540 CHEMBL505579 CHEMBL610800 CHEMBL390173 CHEMBL1528190 CHEMBL1307639 CHEMBL164850 CHEMBL1223774 CHEMBL1556816 CHEMBL1762146 CHEMBL454359 CHEMBL514758 CHEMBL519254 CHEMBL521395 CHEMBL607340 CHEMBL1077671 CHEMBL507712 CHEMBL1077672 CHEMBL1719562
725 . 1 7 6 0.10 N(-C)(-C-C)-C-C-C
## Total: 725/750.2s (1.0/s) Complete: 713/390.2s (1.8/s) Incomplete: 0/0.0s Fail: 12 Kill: 0
#   query=CHEMBL1364892 num hits=10 minimum score=0.81 
#  Using CHEMBL1364892 CHEMBL1545974 CHEMBL1880429 CHEMBL1568492 CHEMBL1709662 CHEMBL1455879 CHEMBL1309236 CHEMBL1489947 CHEMBL1322663 CHEMBL1375968
726 . 1 24 26 0.52 O=C(-N1-C-C-C-C(-N2-C-C-N(-c3:c:c:c:c:c:3)-C-C-2)-C-1)-c(:n):c:c
#   query=CHEMBL49017 num hits=15 minimum score=0.81 
#  Using CHEMBL49017 CHEMBL49503 CHEMBL46229 CHEMBL298349 CHEMBL48677 CHEMBL50544 CHEMBL301590 CHEMBL300911 CHEMBL49092 CHEMBL416474 CHEMBL48596 CHEMBL299409 CHEMBL300269 CHEMBL299646 CHEMBL99221
727 . 1 20 23 0.53 n1:c(-c2:c:c:c:c:c:2):c:c:c:1-c1:o:c2:c:c:c:c:c:2:c:1
#   query=CHEMBL1270393 num hits=100 minimum score=0.82 
#  Using CHEMBL1270393 CHEMBL1270586 CHEMBL1270486 CHEMBL1270292 CHEMBL1270485 CHEMBL1270293 CHEMBL1270587 CHEMBL1270791 CHEMBL1270992 CHEMBL1270894 CHEMBL1270392 CHEMBL1270685 CHEMBL1270893 CHEMBL1270993 CHEMBL1270686 CHEMBL1270790 CHEMBL1214479 CHEMBL263887 CHEMBL1270199 CHEMBL1214478 CHEMBL495970 CHEMBL496143 CHEMBL1214417 CHEMBL496565 CHEMBL1271199 CHEMBL496142 CHEMBL1669242 CHEMBL1271408 CHEMBL496380 CHEMBL497394 CHEMBL1214586 CHEMBL1214536 CHEMBL1214583 CHEMBL496580 CHEMBL1271302 CHEMBL1214585 CHEMBL1271098 CHEMBL496379 CHEMBL1214533 CHEMBL1214584 CHEMBL521567 CHEMBL1214481 CHEMBL1213724 CHEMBL1271301 CHEMBL1214480 CHEMBL259011 CHEMBL1214535 CHEMBL1213723 CHEMBL1669241 CHEMBL525898 CHEMBL1214534 CHEMBL498204 CHEMBL496346 CHEMBL1271409 CHEMBL1271099 CHEMBL1214587 CHEMBL524066 CHEMBL497605 CHEMBL495960 CHEMBL1669247 CHEMBL495540 CHEMBL1213789 CHEMBL498202 CHEMBL1213850 CHEMBL1213790 CHEMBL1213849 CHEMBL523901 CHEMBL1213791 CHEMBL1271198 CHEMBL499475 CHEMBL1213727 CHEMBL1213726 CHEMBL495952 CHEMBL1213725 CHEMBL1213788 CHEMBL1669246 CHEMBL260398 CHEMBL1213787 CHEMBL260619 CHEMBL526283 CHEMBL1669243 CHEMBL521569 CHEMBL260185 CHEMBL406929 CHEMBL1669248 CHEMBL1669245 CHEMBL1669244 CHEMBL261541 CHEMBL405652 CHEMBL409643 CHEMBL1669250 CHEMBL1669249 CHEMBL261714 CHEMBL1673089 CHEMBL259012 CHEMBL148665 CHEMBL423219 CHEMBL425697 CHEMBL178187 CHEMBL180063
728 . 1 19 21 0.77 n1(-C-c2:c:c:c:c:c:2):c:c(-C(-C)=O):c2:c:c:c:c:c:1:2
#   query=CHEMBL1875140 num hits=6 minimum score=0.80 
#  Using CHEMBL1875140 CHEMBL1373782 CHEMBL86770 CHEMBL292352 CHEMBL1093742 CHEMBL1093740
729 . 1 12 11 0.01 O-C(-C-C-C-C-C-C-C-C-C)=O
#   query=CHEMBL549802 num hits=9 minimum score=0.80 
#  Using CHEMBL549802 CHEMBL562014 CHEMBL559421 CHEMBL562015 CHEMBL552427 CHEMBL562090 CHEMBL549523 CHEMBL556654 CHEMBL559495
730 . 1 22 24 0.21 n1:n:c(-c2:c:c:c:c:c:2):o:c:1-C-C-C(-c1:c:c:c(-C):c:c:1)=O
#   query=CHEMBL1736605 num hits=100 minimum score=0.86 
#  Using CHEMBL1736605 CHEMBL1457440 CHEMBL1722296 CHEMBL1901208 CHEMBL1337511 CHEMBL1530720 CHEMBL1724968 CHEMBL1890091 CHEMBL1866615 CHEMBL1885087 CHEMBL1594708 CHEMBL1712830 CHEMBL1484046 CHEMBL1391570 CHEMBL1875128 CHEMBL1436029 CHEMBL1589865 CHEMBL1882268 CHEMBL1540934 CHEMBL1717013 CHEMBL1871124 CHEMBL1475409 CHEMBL1726690 CHEMBL1469549 CHEMBL1328049 CHEMBL1434523 CHEMBL1392578 CHEMBL1381467 CHEMBL1898937 CHEMBL1698219 CHEMBL1362794 CHEMBL1904620 CHEMBL1888171 CHEMBL1354562 CHEMBL1727108 CHEMBL1364996 CHEMBL1721489 CHEMBL1897498 CHEMBL1869665 CHEMBL1867746 CHEMBL1314831 CHEMBL1428125 CHEMBL1896841 CHEMBL1519348 CHEMBL1702666 CHEMBL1896670 CHEMBL1712598 CHEMBL1863850 CHEMBL1590843 CHEMBL1884239 CHEMBL1715024 CHEMBL1538856 CHEMBL1501997 CHEMBL1519669 CHEMBL1478070 CHEMBL1869997 CHEMBL1420617 CHEMBL1366190 CHEMBL1719486 CHEMBL1895510 CHEMBL1882204 CHEMBL1881164 CHEMBL1600606 CHEMBL1885968 CHEMBL1552466 CHEMBL1434586 CHEMBL1722618 CHEMBL1338600 CHEMBL1342575 CHEMBL1591010 CHEMBL1452633 CHEMBL516210 CHEMBL1435348 CHEMBL1340365 CHEMBL1707105 CHEMBL1714385 CHEMBL1577381 CHEMBL1454004 CHEMBL1880941 CHEMBL1905850 CHEMBL1321358 CHEMBL1512480 CHEMBL1377328 CHEMBL1486817 CHEMBL1299788 CHEMBL1718769 CHEMBL1702270 CHEMBL1717920 CHEMBL1899495 CHEMBL1435811 CHEMBL1512304 CHEMBL1559592 CHEMBL1583831 CHEMBL1494990 CHEMBL1892636 CHEMBL1894108 CHEMBL1722640 CHEMBL1555448 CHEMBL1449403 CHEMBL1591975
731 . 1 16 16 0.29 N(-C-C-N-c1:c:c:c:c:c:1)-C(-C-N-C=O)=O
#   query=CHEMBL120905 num hits=85 minimum score=0.85 
#  Using CHEMBL120905 CHEMBL121255 CHEMBL67122 CHEMBL334234 CHEMBL120711 CHEMBL121055 CHEMBL332087 CHEMBL331918 CHEMBL121078 CHEMBL120451 CHEMBL117234 CHEMBL331854 CHEMBL264547 CHEMBL333346 CHEMBL121600 CHEMBL120134 CHEMBL225372 CHEMBL330847 CHEMBL390978 CHEMBL303927 CHEMBL303659 CHEMBL69698 CHEMBL314713 CHEMBL91248 CHEMBL390980 CHEMBL328130 CHEMBL330123 CHEMBL91087 CHEMBL69433 CHEMBL88380 CHEMBL329401 CHEMBL90987 CHEMBL327196 CHEMBL90495 CHEMBL66988 CHEMBL91215 CHEMBL66019 CHEMBL309119 CHEMBL36758 CHEMBL92540 CHEMBL289801 CHEMBL88687 CHEMBL38524 CHEMBL67390 CHEMBL327475 CHEMBL290672 CHEMBL39094 CHEMBL221514 CHEMBL288868 CHEMBL330705 CHEMBL222216 CHEMBL222272 CHEMBL374489 CHEMBL223038 CHEMBL89599 CHEMBL222271 CHEMBL37611 CHEMBL222987 CHEMBL387395 CHEMBL131946 CHEMBL222261 CHEMBL287809 CHEMBL390977 CHEMBL413640 CHEMBL385796 CHEMBL376229 CHEMBL376230 CHEMBL288393 CHEMBL40134 CHEMBL66783 CHEMBL70200 CHEMBL385797 CHEMBL69157 CHEMBL288253 CHEMBL36984 CHEMBL333316 CHEMBL385798 CHEMBL36759 CHEMBL334161 CHEMBL390979 CHEMBL120314 CHEMBL121004 CHEMBL36876 CHEMBL39500 CHEMBL222653
732 . 1 34 37 3.77 N(-c1:c:c:c(-N-C(-C)=O):c(-C(-c2:c:c:c:c:c:2)=O):c:1)-C(-C=C-c1:o:c(-c2:c:c:c:c:c:2):c:c:1)=O
#   query=CHEMBL1473416 num hits=4 minimum score=0.88 
#  Using CHEMBL1473416 CHEMBL1874417 CHEMBL598686 CHEMBL1437039
733 . 1 17 19 0.18 N(-c1:c:c:c:c:c:1)-c1:n2:c:n:n:c:2:n:c(-C):c:1
#   query=CHEMBL1420723 num hits=2 minimum score=0.93 
#  Using CHEMBL1420723 CHEMBL1545731
734 . 1 28 31 0.51 S(-c1:n:n:c(-C-c2:c:c:c:c:c:2):n:1-N)-C-C(-N1-c2:c:c:c:c:c:2-N-C(-C-1)=O)=O
#   query=CHEMBL106893 num hits=10 minimum score=0.83 
#  Using CHEMBL106893 CHEMBL322164 CHEMBL104437 CHEMBL323587 CHEMBL322072 CHEMBL105732 CHEMBL318357 CHEMBL104781 CHEMBL107082 CHEMBL108124
735 . 1 15 15 0.05 S(-C)-c1:s:c(-C(-O)=O):c(-c(:c):c:c:c):c:1
#   query=CHEMBL1571413 num hits=43 minimum score=0.80 
#  Using CHEMBL1571413 CHEMBL1324928 CHEMBL1392490 CHEMBL1494819 CHEMBL1369559 CHEMBL1436341 CHEMBL1435234 CHEMBL1731473 CHEMBL1606346 CHEMBL1385353 CHEMBL1372550 CHEMBL1898070 CHEMBL1560892 CHEMBL1890829 CHEMBL1441996 CHEMBL1436787 CHEMBL1585629 CHEMBL1728942 CHEMBL1395560 CHEMBL1869809 CHEMBL1370081 CHEMBL1565726 CHEMBL1372721 CHEMBL1451989 CHEMBL1335141 CHEMBL1570237 CHEMBL1406031 CHEMBL1428423 CHEMBL602380 CHEMBL1495239 CHEMBL491805 CHEMBL534591 CHEMBL1502679 CHEMBL1563450 CHEMBL1448451 CHEMBL1340886 CHEMBL1599710 CHEMBL1585947 CHEMBL532658 CHEMBL1730342 CHEMBL571659 CHEMBL602226 CHEMBL244089
736 . 1 13 14 0.18 O1-c2:c:c:c:c:c:2-C(-C-C-1(-C)-C)=O
#   query=CHEMBL425111 num hits=100 minimum score=0.95 
#  Using CHEMBL425111 CHEMBL517110 CHEMBL445146 CHEMBL504922 CHEMBL490147 CHEMBL472928 CHEMBL472728 CHEMBL523959 CHEMBL515290 CHEMBL448011 CHEMBL460528 CHEMBL474530 CHEMBL472729 CHEMBL458338 CHEMBL490351 CHEMBL515744 CHEMBL474533 CHEMBL490357 CHEMBL522275 CHEMBL475139 CHEMBL474534 CHEMBL514507 CHEMBL526302 CHEMBL98745 CHEMBL502042 CHEMBL514653 CHEMBL474334 CHEMBL266880 CHEMBL415777 CHEMBL414522 CHEMBL436898 CHEMBL437607 CHEMBL1207498 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL414770 CHEMBL412044 CHEMBL386908 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL415378 CHEMBL413822 CHEMBL407705 CHEMBL386208 CHEMBL406224 CHEMBL406174 CHEMBL411198 CHEMBL413217 CHEMBL1697757 CHEMBL1868687 CHEMBL474736 CHEMBL1208012 CHEMBL514128 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL499925 CHEMBL263464 CHEMBL268828 CHEMBL386533 CHEMBL386790 CHEMBL412043 CHEMBL406741
737 . 1 6 5 0.12 C(-C-C)-C-C-C
#   query=CHEMBL1471273 num hits=98 minimum score=0.80 
#  Using CHEMBL1471273 CHEMBL1393508 CHEMBL1391987 CHEMBL1426732 CHEMBL1582406 CHEMBL1595390 CHEMBL1426716 CHEMBL1462139 CHEMBL1519790 CHEMBL1721300 CHEMBL1729470 CHEMBL1462450 CHEMBL1466373 CHEMBL1511802 CHEMBL1874293 CHEMBL1525909 CHEMBL1311002 CHEMBL1533246 CHEMBL1433171 CHEMBL1302569 CHEMBL1576369 CHEMBL1352430 CHEMBL1308608 CHEMBL1307486 CHEMBL1544791 CHEMBL1367287 CHEMBL1564970 CHEMBL1318999 CHEMBL1303927 CHEMBL1586091 CHEMBL1300640 CHEMBL1517938 CHEMBL1403608 CHEMBL1439822 CHEMBL1334611 CHEMBL1604935 CHEMBL1464313 CHEMBL1417378 CHEMBL1376529 CHEMBL1308336 CHEMBL1341871 CHEMBL1580624 CHEMBL1490578 CHEMBL1344913 CHEMBL1539213 CHEMBL1709907 CHEMBL1441838 CHEMBL1463293 CHEMBL1733480 CHEMBL1541064 CHEMBL1310295 CHEMBL1578533 CHEMBL602811 CHEMBL1578831 CHEMBL1543292 CHEMBL1562724 CHEMBL1536319 CHEMBL1459733 CHEMBL1596477 CHEMBL1450965 CHEMBL1572020 CHEMBL592839 CHEMBL1544038 CHEMBL1580576 CHEMBL607190 CHEMBL1375333 CHEMBL1365694 CHEMBL1489825 CHEMBL1604008 CHEMBL1414879 CHEMBL1548692 CHEMBL1311897 CHEMBL1462031 CHEMBL1535051 CHEMBL1426869 CHEMBL1488468 CHEMBL1890056 CHEMBL1487042 CHEMBL1329498 CHEMBL1416264 CHEMBL1540147 CHEMBL1433111 CHEMBL1510243 CHEMBL1333013 CHEMBL1344377 CHEMBL1503498 CHEMBL1422914 CHEMBL1458953 CHEMBL1542786 CHEMBL1306204 CHEMBL592834 CHEMBL1613063 CHEMBL1384046 CHEMBL1494107 CHEMBL1596649 CHEMBL1589799 CHEMBL1720101 CHEMBL1493047
738 . 1 14 15 0.23 S(-C)-c1:n:n2:c(-c:c:c):n:n:c:2:c:c:1
#   query=CHEMBL458803 num hits=18 minimum score=0.81 
#  Using CHEMBL458803 CHEMBL458966 CHEMBL457516 CHEMBL457526 CHEMBL458967 CHEMBL488390 CHEMBL516332 CHEMBL488391 CHEMBL458624 CHEMBL517944 CHEMBL465008 CHEMBL459009 CHEMBL465009 CHEMBL457701 CHEMBL570078 CHEMBL465011 CHEMBL518711 CHEMBL458974
739 . 1 23 24 0.12 S(-N-C(-C-C-C(-O)=O)-C(-O)=O)(-c1:c:c:c2:c:c:c:c:c:2:c:1)(=O)=O
#   query=CHEMBL489192 num hits=40 minimum score=0.80 
#  Using CHEMBL489192 CHEMBL522789 CHEMBL490827 CHEMBL491240 CHEMBL491041 CHEMBL491042 CHEMBL489810 CHEMBL482628 CHEMBL483457 CHEMBL521142 CHEMBL489389 CHEMBL490201 CHEMBL489191 CHEMBL492211 CHEMBL522798 CHEMBL491219 CHEMBL524126 CHEMBL489203 CHEMBL491830 CHEMBL522308 CHEMBL491829 CHEMBL492048 CHEMBL490619 CHEMBL489807 CHEMBL490618 CHEMBL487909 CHEMBL523773 CHEMBL489588 CHEMBL522438 CHEMBL490406 CHEMBL485080 CHEMBL485079 CHEMBL489577 CHEMBL490626 CHEMBL520304 CHEMBL483241 CHEMBL489376 CHEMBL523266 CHEMBL487908 CHEMBL488983
740 . 1 21 23 0.59 O=C(-N-C-C)-c1:n:c2:c:c:c:c:c:2:n:1-C-c1:c:c:c:c:c:1
#   query=CHEMBL579611 num hits=100 minimum score=0.83 
#  Using CHEMBL579611 CHEMBL527472 CHEMBL6962 CHEMBL524736 CHEMBL172558 CHEMBL530278 CHEMBL99039 CHEMBL6661 CHEMBL174559 CHEMBL33014 CHEMBL176935 CHEMBL176987 CHEMBL530718 CHEMBL1899451 CHEMBL97761 CHEMBL322383 CHEMBL316715 CHEMBL540021 CHEMBL7004 CHEMBL97681 CHEMBL269018 CHEMBL33571 CHEMBL319288 CHEMBL540020 CHEMBL284282 CHEMBL38543 CHEMBL98179 CHEMBL318663 CHEMBL543549 CHEMBL96137 CHEMBL421571 CHEMBL545664 CHEMBL97830 CHEMBL284157 CHEMBL418963 CHEMBL34217 CHEMBL32063 CHEMBL94742 CHEMBL267692 CHEMBL97060 CHEMBL543552 CHEMBL555498 CHEMBL6742 CHEMBL33409 CHEMBL20587 CHEMBL21254 CHEMBL427826 CHEMBL543551 CHEMBL7005 CHEMBL97567 CHEMBL7070 CHEMBL531407 CHEMBL20874 CHEMBL330310 CHEMBL284553 CHEMBL317273 CHEMBL328692 CHEMBL98176 CHEMBL556830 CHEMBL98007 CHEMBL326709 CHEMBL1906845 CHEMBL119707 CHEMBL33499 CHEMBL597262 CHEMBL1192938 CHEMBL97831 CHEMBL7341 CHEMBL33066 CHEMBL97358 CHEMBL6741 CHEMBL268914 CHEMBL368269 CHEMBL329053 CHEMBL747 CHEMBL548370 CHEMBL34158 CHEMBL329704 CHEMBL1625056 CHEMBL542847 CHEMBL97489 CHEMBL6836 CHEMBL527723 CHEMBL554892 CHEMBL31004 CHEMBL1868899 CHEMBL329570 CHEMBL97053 CHEMBL266573 CHEMBL558229 CHEMBL267499 CHEMBL95258 CHEMBL97135 CHEMBL6613 CHEMBL317290 CHEMBL1705730 CHEMBL30837 CHEMBL330384 CHEMBL419711 CHEMBL174107
741 . 1 16 17 0.34 N1(-c2:c:c:c:c:c:2)-C(-N)=N-C(-N)=N-C-1(-C)-C
#   query=CHEMBL525542 num hits=2 minimum score=0.87 
#  Using CHEMBL525542 CHEMBL525182
742 . 1 21 23 0.19 O=C1-N-N=C(-C-C-c2:c:c:c(-c3:c:c:c:c:c:3):c:c:2)-C-C-1
#   query=CHEMBL1533672 num hits=5 minimum score=0.80 
#  Using CHEMBL1533672 CHEMBL1409756 CHEMBL1742365 CHEMBL1398216 CHEMBL1356391
743 . 1 20 21 0.07 N(-O-C(-C)-c1:o:n:c(-c2:c(-C):c:c(-C):c:c:2-C):c:1)=C-C
#   query=CHEMBL154693 num hits=3 minimum score=0.84 
#  Using CHEMBL154693 CHEMBL1368938 CHEMBL206369
744 . 1 13 14 0.05 O-C(-C)-c1:c:c:c2:c:c:c:c:c:2:c:1
#   query=CHEMBL1509597 num hits=6 minimum score=0.81 
#  Using CHEMBL1509597 CHEMBL1385271 CHEMBL1485948 CHEMBL571036 CHEMBL1358787 CHEMBL1672230
745 . 1 16 17 0.09 Cl-c1:c:c:c:c:c:1-C(-N-c1:c:c:c:c:c:1)=O
#   query=CHEMBL208899 num hits=71 minimum score=0.80 
#  Using CHEMBL208899 CHEMBL208633 CHEMBL365409 CHEMBL210627 CHEMBL191039 CHEMBL378434 CHEMBL382231 CHEMBL190326 CHEMBL1475114 CHEMBL362527 CHEMBL360813 CHEMBL363062 CHEMBL210745 CHEMBL190084 CHEMBL207107 CHEMBL1726390 CHEMBL190504 CHEMBL188725 CHEMBL372002 CHEMBL209015 CHEMBL210572 CHEMBL190270 CHEMBL194051 CHEMBL1520820 CHEMBL378624 CHEMBL211040 CHEMBL1481981 CHEMBL379515 CHEMBL411221 CHEMBL366326 CHEMBL361478 CHEMBL210573 CHEMBL365767 CHEMBL378550 CHEMBL1715738 CHEMBL191147 CHEMBL382766 CHEMBL1517398 CHEMBL207475 CHEMBL188911 CHEMBL1600018 CHEMBL377307 CHEMBL445149 CHEMBL188871 CHEMBL1601610 CHEMBL208090 CHEMBL1514406 CHEMBL378129 CHEMBL1484501 CHEMBL210700 CHEMBL381264 CHEMBL1894070 CHEMBL208105 CHEMBL1475150 CHEMBL1551692 CHEMBL207334 CHEMBL379178 CHEMBL207632 CHEMBL206992 CHEMBL209185 CHEMBL210846 CHEMBL1771275 CHEMBL207624 CHEMBL1771271 CHEMBL1771273 CHEMBL1771272 CHEMBL1771274 CHEMBL1586263 CHEMBL1300242 CHEMBL1537736 CHEMBL207814
746 . 1 20 21 0.32 O=C(-N-c1:n(-c:c:c:c:c):n:c(-c2:c:c:c:c:c:2):c:1)-C
#   query=CHEMBL128825 num hits=12 minimum score=0.81 
#  Using CHEMBL128825 CHEMBL262515 CHEMBL434048 CHEMBL436398 CHEMBL129438 CHEMBL129250 CHEMBL338075 CHEMBL1900611 CHEMBL67215 CHEMBL1609746 CHEMBL1492265 CHEMBL129377
747 . 1 19 20 0.23 O=C(-N-c1:c:c:c:c(-C(-N-C)=O):c:1)-c1:c:c:c:c:c:1
#   query=CHEMBL394310 num hits=5 minimum score=0.88 
#  Using CHEMBL394310 CHEMBL429293 CHEMBL246992 CHEMBL246794 CHEMBL198440
748 . 1 22 24 0.31 N1(-c2:c:c:c(-O-C):c(-O-C):c:2)-C-C-N(-c2:c:c:c:c:c:2)-C-1=O
#   query=CHEMBL1223796 num hits=15 minimum score=0.80 
#  Using CHEMBL1223796 CHEMBL517831 CHEMBL1223797 CHEMBL477114 CHEMBL454255 CHEMBL201168 CHEMBL553646 CHEMBL382391 CHEMBL200990 CHEMBL371501 CHEMBL1223746 CHEMBL383203 CHEMBL201589 CHEMBL378601 CHEMBL380750
749 . 1 13 14 0.11 n1:n:c:c(-c2:c:c:c(-O-C):c:c:2):n:1
#   query=CHEMBL1160984 num hits=100 minimum score=0.82 
#  Using CHEMBL1160984 CHEMBL1160988 CHEMBL1160983 CHEMBL1160987 CHEMBL251934 CHEMBL251255 CHEMBL401165 CHEMBL255050 CHEMBL255049 CHEMBL223391 CHEMBL1160986 CHEMBL293258 CHEMBL1784887 CHEMBL254205 CHEMBL518773 CHEMBL1198789 CHEMBL444212 CHEMBL7838 CHEMBL401166 CHEMBL253999 CHEMBL1083260 CHEMBL64596 CHEMBL400683 CHEMBL521239 CHEMBL1160985 CHEMBL559323 CHEMBL252573 CHEMBL254204 CHEMBL595940 CHEMBL227711 CHEMBL611112 CHEMBL1784293 CHEMBL228112 CHEMBL481011 CHEMBL1198888 CHEMBL415609 CHEMBL1784904 CHEMBL410594 CHEMBL239151 CHEMBL336296 CHEMBL221326 CHEMBL482895 CHEMBL483502 CHEMBL519991 CHEMBL603818 CHEMBL605445 CHEMBL406266 CHEMBL606498 CHEMBL1784902 CHEMBL1083261 CHEMBL593126 CHEMBL593125 CHEMBL8016 CHEMBL412989 CHEMBL484105 CHEMBL390604 CHEMBL480230 CHEMBL508122 CHEMBL1784903 CHEMBL454230 CHEMBL507282 CHEMBL1767407 CHEMBL375953 CHEMBL1162198 CHEMBL1162071 CHEMBL594064 CHEMBL262578 CHEMBL9519 CHEMBL607908 CHEMBL1160258 CHEMBL220200 CHEMBL607907 CHEMBL1198837 CHEMBL500840 CHEMBL390123 CHEMBL483913 CHEMBL474887 CHEMBL480708 CHEMBL413131 CHEMBL215783 CHEMBL483086 CHEMBL220337 CHEMBL220398 CHEMBL593842 CHEMBL1083258 CHEMBL130266 CHEMBL1096401 CHEMBL1457622 CHEMBL384527 CHEMBL593830 CHEMBL192371 CHEMBL1162202 CHEMBL1162199 CHEMBL227380 CHEMBL1162554 CHEMBL1162560 CHEMBL481012 CHEMBL373774 CHEMBL1162189 CHEMBL1162194
750 . 1 12 12 0.17 n1(-C(-C-C)-O-C):c:c:c:n:c:1=O
## Total: 750/760.2s (1.0/s) Complete: 738/400.2s (1.8/s) Incomplete: 0/0.0s Fail: 12 Kill: 0
#   query=CHEMBL1389623 num hits=10 minimum score=0.80 
#  Using CHEMBL1389623 CHEMBL1451694 CHEMBL1442043 CHEMBL1374352 CHEMBL1588005 CHEMBL1301813 CHEMBL1395013 CHEMBL1555631 CHEMBL1725432 CHEMBL1318324
751 . 1 17 18 0.09 S(-N(-C)-c1:c:c:c:c:c:1)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL1221988 num hits=2 minimum score=0.93 
#  Using CHEMBL1221988 CHEMBL1221987
752 . 1 25 26 0.08 P(-O-c1:c:c:c:c:c:1)(-O-c1:c:c:c:c:c:1)(-C-C(-C(-C)-C(-O)-C-C)=O)=O
#   query=CHEMBL71921 num hits=41 minimum score=0.81 
#  Using CHEMBL71921 CHEMBL71336 CHEMBL71187 CHEMBL303668 CHEMBL71574 CHEMBL71122 CHEMBL73340 CHEMBL306545 CHEMBL70992 CHEMBL71062 CHEMBL71661 CHEMBL71222 CHEMBL72648 CHEMBL72263 CHEMBL420374 CHEMBL70507 CHEMBL70799 CHEMBL70836 CHEMBL304840 CHEMBL306042 CHEMBL302962 CHEMBL71374 CHEMBL69199 CHEMBL305049 CHEMBL309148 CHEMBL307303 CHEMBL92414 CHEMBL420251 CHEMBL91799 CHEMBL71321 CHEMBL93678 CHEMBL92526 CHEMBL328487 CHEMBL93265 CHEMBL70416 CHEMBL71664 CHEMBL92747 CHEMBL92247 CHEMBL92933 CHEMBL90996 CHEMBL68047
753 . 1 19 19 0.30 O=C1-C(-C)=C(-C)-C(-C(-C)=C-1-C(-c(:c):c:c:c)-C-C)=O
#   query=CHEMBL50628 num hits=50 minimum score=0.80 
#  Using CHEMBL50628 CHEMBL50193 CHEMBL51101 CHEMBL1253519 CHEMBL1254440 CHEMBL301798 CHEMBL52538 CHEMBL51264 CHEMBL50990 CHEMBL796 CHEMBL534479 CHEMBL1253289 CHEMBL1254844 CHEMBL1192287 CHEMBL350236 CHEMBL20110 CHEMBL1183512 CHEMBL20139 CHEMBL50159 CHEMBL51371 CHEMBL1253735 CHEMBL51503 CHEMBL20099 CHEMBL356030 CHEMBL1254009 CHEMBL1254008 CHEMBL19327 CHEMBL1253692 CHEMBL52213 CHEMBL543025 CHEMBL1254100 CHEMBL1253311 CHEMBL1254101 CHEMBL1253270 CHEMBL542555 CHEMBL1641691 CHEMBL19607 CHEMBL1254282 CHEMBL1254759 CHEMBL1254196 CHEMBL1253918 CHEMBL1253691 CHEMBL19891 CHEMBL1254439 CHEMBL553985 CHEMBL52154 CHEMBL19686 CHEMBL19869 CHEMBL534500 CHEMBL1253310
754 . 1 16 16 0.16 N(-C-C)-C(-C)-C(-c1:c:c:c:c:c:1)-C(-O-C)=O
#   query=CHEMBL1710818 num hits=35 minimum score=0.80 
#  Using CHEMBL1710818 CHEMBL1327863 CHEMBL1418631 CHEMBL1482108 CHEMBL1517971 CHEMBL1404419 CHEMBL1494441 CHEMBL1374234 CHEMBL1376364 CHEMBL1528087 CHEMBL1525597 CHEMBL1489107 CHEMBL1617613 CHEMBL1326464 CHEMBL1535955 CHEMBL597247 CHEMBL603013 CHEMBL1339261 CHEMBL1417809 CHEMBL1306343 CHEMBL1461209 CHEMBL1492936 CHEMBL1348126 CHEMBL1324755 CHEMBL1450527 CHEMBL579293 CHEMBL1398662 CHEMBL1699010 CHEMBL1740844 CHEMBL1582088 CHEMBL1442145 CHEMBL1353314 CHEMBL1366622 CHEMBL1600579 CHEMBL1562953
755 . 1 15 16 0.21 n1(-C):c(-c2:c:c:c:c:c:2):c:n(-C):c:1-C-C
#   query=CHEMBL26768 num hits=100 minimum score=0.98 
#  Using CHEMBL26768 CHEMBL279719 CHEMBL25032 CHEMBL281615 CHEMBL26710 CHEMBL278620 CHEMBL277265 CHEMBL263314 CHEMBL263589 CHEMBL374959 CHEMBL405058 CHEMBL414466 CHEMBL413404 CHEMBL384588 CHEMBL407604 CHEMBL415829 CHEMBL1207517 CHEMBL454294 CHEMBL501840 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL499925 CHEMBL440258 CHEMBL1207820 CHEMBL413403 CHEMBL218775 CHEMBL263464 CHEMBL266042 CHEMBL268828 CHEMBL386533 CHEMBL386790 CHEMBL404974 CHEMBL412043 CHEMBL409616 CHEMBL406741 CHEMBL437228 CHEMBL437993 CHEMBL440071 CHEMBL442520 CHEMBL441012 CHEMBL441178 CHEMBL438458 CHEMBL438056 CHEMBL454725 CHEMBL505509 CHEMBL505204 CHEMBL1207775 CHEMBL1206365 CHEMBL413400 CHEMBL410583 CHEMBL506038 CHEMBL414089 CHEMBL437832 CHEMBL406712 CHEMBL437218 CHEMBL413951 CHEMBL1207272 CHEMBL267903 CHEMBL410207 CHEMBL408067 CHEMBL410753 CHEMBL409601 CHEMBL265062 CHEMBL264468 CHEMBL412930
756 . 1 6 5 0.12 C(-C)(-C)-C-C-C
#   query=CHEMBL509962 num hits=7 minimum score=0.81 
#  Using CHEMBL509962 CHEMBL466757 CHEMBL1613591 CHEMBL504573 CHEMBL115137 CHEMBL254461 CHEMBL25811
757 . 1 16 18 0.21 n1:c2:c:c:c(-C):c:c:2:c:c:1-c1:c:c:c:c:c:1
#   query=CHEMBL50021 num hits=100 minimum score=0.83 
#  Using CHEMBL50021 CHEMBL296586 CHEMBL331000 CHEMBL98360 CHEMBL333066 CHEMBL575138 CHEMBL316485 CHEMBL318911 CHEMBL330398 CHEMBL95477 CHEMBL97844 CHEMBL545053 CHEMBL329063 CHEMBL319373 CHEMBL120030 CHEMBL318208 CHEMBL406619 CHEMBL317539 CHEMBL98554 CHEMBL568703 CHEMBL99779 CHEMBL328627 CHEMBL586055 CHEMBL430574 CHEMBL99280 CHEMBL577566 CHEMBL316940 CHEMBL99037 CHEMBL332678 CHEMBL99803 CHEMBL299756 CHEMBL329505 CHEMBL98153 CHEMBL99423 CHEMBL95827 CHEMBL116832 CHEMBL98501 CHEMBL100309 CHEMBL324064 CHEMBL317964 CHEMBL318471 CHEMBL119932 CHEMBL316512 CHEMBL332359 CHEMBL334084 CHEMBL572922 CHEMBL264177 CHEMBL317150 CHEMBL120355 CHEMBL121543 CHEMBL567824 CHEMBL121957 CHEMBL574233 CHEMBL582893 CHEMBL120941 CHEMBL100220 CHEMBL121492 CHEMBL333006 CHEMBL253354 CHEMBL333894 CHEMBL573425 CHEMBL100312 CHEMBL134501 CHEMBL431634 CHEMBL400365 CHEMBL50894 CHEMBL328194 CHEMBL562943 CHEMBL573145 CHEMBL564679 CHEMBL252731 CHEMBL346406 CHEMBL565663 CHEMBL419054 CHEMBL400541 CHEMBL325654 CHEMBL583199 CHEMBL253355 CHEMBL575107 CHEMBL578640 CHEMBL575583 CHEMBL252529 CHEMBL121958 CHEMBL328164 CHEMBL119989 CHEMBL116545 CHEMBL325403 CHEMBL260138 CHEMBL557491 CHEMBL574898 CHEMBL575951 CHEMBL52551 CHEMBL98275 CHEMBL1782170 CHEMBL120664 CHEMBL551906 CHEMBL430212 CHEMBL260657 CHEMBL574918 CHEMBL253577
758 . 1 15 15 0.37 n1:c(:c:c):c(:c):c(-C-C):c:1-c(:c):c:c:c
#   query=CHEMBL246851 num hits=28 minimum score=0.81 
#  Using CHEMBL246851 CHEMBL392992 CHEMBL246641 CHEMBL246640 CHEMBL393597 CHEMBL247056 CHEMBL393783 CHEMBL246639 CHEMBL246435 CHEMBL246434 CHEMBL246436 CHEMBL247258 CHEMBL392771 CHEMBL247057 CHEMBL392991 CHEMBL247863 CHEMBL246852 CHEMBL246229 CHEMBL248064 CHEMBL248065 CHEMBL247864 CHEMBL428407 CHEMBL247467 CHEMBL438123 CHEMBL247466 CHEMBL394218 CHEMBL247664 CHEMBL247665
759 . 1 15 14 0.17 N(-C-C)(-C-C)-C-c(:c):c:c:c:c:o:c:c
#   query=CHEMBL1736486 num hits=4 minimum score=0.82 
#  Using CHEMBL1736486 CHEMBL1520013 CHEMBL1712563 CHEMBL1728304
760 . 1 19 19 0.07 N(-C-C)(-C-C)-C(-C-N-C(-c1:c:c:c(-O-C):c:c:1)=O)=O
#   query=CHEMBL1350475 num hits=18 minimum score=0.80 
#  Using CHEMBL1350475 CHEMBL1509525 CHEMBL1424435 CHEMBL1572407 CHEMBL1413400 CHEMBL1530146 CHEMBL1518916 CHEMBL1391200 CHEMBL1419710 CHEMBL1579538 CHEMBL1349032 CHEMBL1464156 CHEMBL1384110 CHEMBL1386754 CHEMBL1464870 CHEMBL1733293 CHEMBL1508902 CHEMBL1319818
761 . 1 14 15 0.08 s1:c2:c:c(-N):c:c:c:2:n:c:1-N-C(-C)=O
#   query=CHEMBL1606834 num hits=6 minimum score=0.84 
#  Using CHEMBL1606834 CHEMBL1460379 CHEMBL1446683 CHEMBL1369714 CHEMBL1536166 CHEMBL1543970
762 . 1 21 23 0.24 O=C(-N-N=C-c1:c:c:c:c:c:1)-c1:n:c2:c:c:c:c:c:2:c:1-C
#   query=CHEMBL1707107 num hits=34 minimum score=0.80 
#  Using CHEMBL1707107 CHEMBL1426330 CHEMBL1484961 CHEMBL1300074 CHEMBL1506864 CHEMBL1506522 CHEMBL1700047 CHEMBL1299983 CHEMBL1451527 CHEMBL1576029 CHEMBL1465027 CHEMBL1365750 CHEMBL1601278 CHEMBL1607336 CHEMBL1545040 CHEMBL1563563 CHEMBL1413568 CHEMBL1458533 CHEMBL1713176 CHEMBL1382782 CHEMBL1486984 CHEMBL1585179 CHEMBL1380782 CHEMBL1464608 CHEMBL1328691 CHEMBL1543553 CHEMBL1601043 CHEMBL1366417 CHEMBL1553476 CHEMBL1571236 CHEMBL1592536 CHEMBL1473482 CHEMBL1513127 CHEMBL1719574
763 . 1 19 20 0.21 o1:n:c(-C(-N-c(:c):c:c:c)=O):c:c:1-c1:c:c:c:c:c:1
#   query=CHEMBL309222 num hits=24 minimum score=0.80 
#  Using CHEMBL309222 CHEMBL81003 CHEMBL45185 CHEMBL83785 CHEMBL81990 CHEMBL84134 CHEMBL419279 CHEMBL83911 CHEMBL83424 CHEMBL419300 CHEMBL79613 CHEMBL79441 CHEMBL83710 CHEMBL311376 CHEMBL84802 CHEMBL84330 CHEMBL313363 CHEMBL311665 CHEMBL81368 CHEMBL81993 CHEMBL79625 CHEMBL81342 CHEMBL85375 CHEMBL85503
764 . 1 30 31 0.25 N(-C(-c(:c):c:c:c)=O)-C(-C-c1:c:c:c(-N-C(-c2:c(-Cl):c:c:c:c:2-Cl)=O):c:c:1)-C(-O)=O
#   query=CHEMBL1516937 num hits=25 minimum score=0.80 
#  Using CHEMBL1516937 CHEMBL1872577 CHEMBL1410577 CHEMBL601285 CHEMBL1335464 CHEMBL604868 CHEMBL1334638 CHEMBL1722878 CHEMBL1504609 CHEMBL1302953 CHEMBL1505435 CHEMBL1470121 CHEMBL271178 CHEMBL1304294 CHEMBL1492911 CHEMBL1510261 CHEMBL1405051 CHEMBL1571710 CHEMBL1543240 CHEMBL602944 CHEMBL1448639 CHEMBL1403091 CHEMBL1345199 CHEMBL1570351 CHEMBL287668
765 . 1 15 16 0.13 n1(-C-C-C-O-C):c2:c:c:c:c:c:2:n:c:1-C
#   query=CHEMBL160308 num hits=7 minimum score=0.81 
#  Using CHEMBL160308 CHEMBL274643 CHEMBL151247 CHEMBL18659 CHEMBL200935 CHEMBL1591918 CHEMBL279158
766 . 1 15 16 0.20 O-C(-C)-C(-n1:c:c:c2:c(-N):n:c:n:c:1:2)-C
#   query=CHEMBL420651 num hits=25 minimum score=0.80 
#  Using CHEMBL420651 CHEMBL317227 CHEMBL101695 CHEMBL107063 CHEMBL320640 CHEMBL105307 CHEMBL321290 CHEMBL432592 CHEMBL105313 CHEMBL276747 CHEMBL102465 CHEMBL105308 CHEMBL105230 CHEMBL105657 CHEMBL321200 CHEMBL450882 CHEMBL321566 CHEMBL430486 CHEMBL103332 CHEMBL104962 CHEMBL318789 CHEMBL103671 CHEMBL101793 CHEMBL420845 CHEMBL102623
767 . 1 22 23 0.74 N(-c1:c:c:c:c:c:1)-C(-c1:n:c(-C(-C)(-C)-C):c(-C(-C)-C):n:c:1)=O
#   query=CHEMBL185052 num hits=6 minimum score=0.85 
#  Using CHEMBL185052 CHEMBL363329 CHEMBL440561 CHEMBL363260 CHEMBL1363 CHEMBL183948
768 . 1 22 23 0.17 N(-C-C-c1:c:c:c:c:c:1)-C-C(-O)-c1:c:c:c(-O):c(-N-C=O):c:1
#   query=CHEMBL1717831 num hits=100 minimum score=0.98 
#  Using CHEMBL1717831 CHEMBL1722262 CHEMBL1703249 CHEMBL1393972 CHEMBL1700901 CHEMBL1730352 CHEMBL1899269 CHEMBL1873599 CHEMBL1882660 CHEMBL1876753 CHEMBL1473882 CHEMBL1712987 CHEMBL1711458 CHEMBL1884864 CHEMBL1892547 CHEMBL1865488 CHEMBL1905892 CHEMBL1314045 CHEMBL1726823 CHEMBL1702187 CHEMBL1716310 CHEMBL1707672 CHEMBL1733431 CHEMBL1730321 CHEMBL1879189 CHEMBL1394484 CHEMBL1700112 CHEMBL1729755 CHEMBL1728259 CHEMBL1895633 CHEMBL1720823 CHEMBL1729126 CHEMBL1357873 CHEMBL1720524 CHEMBL1707663 CHEMBL1906453 CHEMBL1896296 CHEMBL1731969 CHEMBL1898547 CHEMBL1722926 CHEMBL1712637 CHEMBL1905476 CHEMBL1876455 CHEMBL1700062 CHEMBL1732204 CHEMBL1732380 CHEMBL1525054 CHEMBL1700671 CHEMBL1906224 CHEMBL1890639 CHEMBL1734195 CHEMBL1869967 CHEMBL1878767 CHEMBL1876735 CHEMBL1718490 CHEMBL1736775 CHEMBL1877525 CHEMBL1889946 CHEMBL1896076 CHEMBL1714123 CHEMBL1882323 CHEMBL1897406 CHEMBL1870928 CHEMBL1730226 CHEMBL1905427 CHEMBL1415837 CHEMBL1713006 CHEMBL1707560 CHEMBL1892396 CHEMBL1727521 CHEMBL1718368 CHEMBL1699992 CHEMBL1879920 CHEMBL1896141 CHEMBL1515454 CHEMBL1700966 CHEMBL1870226 CHEMBL1698896 CHEMBL1734740 CHEMBL1709715 CHEMBL1719701 CHEMBL1711008 CHEMBL1730611 CHEMBL1880008 CHEMBL1891935 CHEMBL1863741 CHEMBL1724562 CHEMBL1725654 CHEMBL1714073 CHEMBL1877750 CHEMBL1719214 CHEMBL1734395 CHEMBL1721446 CHEMBL1865202 CHEMBL1720005 CHEMBL1725441 CHEMBL1734842 CHEMBL1732767 CHEMBL1714619 CHEMBL1896730
769 F -1 -1 -1 30.00 -
#   query=CHEMBL461535 num hits=25 minimum score=0.80 
#  Using CHEMBL461535 CHEMBL462417 CHEMBL462418 CHEMBL461536 CHEMBL461360 CHEMBL505559 CHEMBL489062 CHEMBL511699 CHEMBL461731 CHEMBL435439 CHEMBL461537 CHEMBL489061 CHEMBL489060 CHEMBL512225 CHEMBL461729 CHEMBL446089 CHEMBL489664 CHEMBL490073 CHEMBL461730 CHEMBL603621 CHEMBL1326492 CHEMBL601946 CHEMBL591969 CHEMBL490071 CHEMBL490072
770 . 1 15 16 0.17 N(-c1:n:c2:c:c:c:c:c:2:c(-N-C):n:1)-C-C
#   query=CHEMBL235342 num hits=100 minimum score=0.81 
#  Using CHEMBL235342 CHEMBL235562 CHEMBL232982 CHEMBL235340 CHEMBL393510 CHEMBL399010 CHEMBL235341 CHEMBL234902 CHEMBL396421 CHEMBL232983 CHEMBL438542 CHEMBL1681929 CHEMBL1697757 CHEMBL1185860 CHEMBL164850 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL394317 CHEMBL394318 CHEMBL504478 CHEMBL240194 CHEMBL507246 CHEMBL610762 CHEMBL602443 CHEMBL602444 CHEMBL1699108 CHEMBL1723021 CHEMBL414762 CHEMBL442127 CHEMBL438913 CHEMBL1586949 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL268814 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL409046 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL413230 CHEMBL436898 CHEMBL437607 CHEMBL454044 CHEMBL468719 CHEMBL467872 CHEMBL1207498 CHEMBL524689 CHEMBL525264 CHEMBL1165669 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL413404 CHEMBL414770 CHEMBL412044 CHEMBL508136 CHEMBL384588 CHEMBL386908 CHEMBL385985 CHEMBL268154
771 . 1 4 3 0.08 c(:c):c:c
#   query=CHEMBL22989 num hits=6 minimum score=0.80 
#  Using CHEMBL22989 CHEMBL283153 CHEMBL21669 CHEMBL279510 CHEMBL22637 CHEMBL278389
772 . 1 16 18 0.18 n1(-C):n:c(-c2:n:c3:c:c:c:c:c:3:o:2):o:c:1=O
#   query=CHEMBL227099 num hits=16 minimum score=0.80 
#  Using CHEMBL227099 CHEMBL227100 CHEMBL227150 CHEMBL373730 CHEMBL376114 CHEMBL227045 CHEMBL227098 CHEMBL227034 CHEMBL373731 CHEMBL227151 CHEMBL229382 CHEMBL226724 CHEMBL227043 CHEMBL226989 CHEMBL375681 CHEMBL375511
773 . 1 23 24 0.46 O(-c(:c):c:c:c:c)-c1:n:c:n:c(-c2:c:c:c(-C(-F)(-F)-F):c:c:2):c:1
#   query=CHEMBL1299202 num hits=10 minimum score=0.82 
#  Using CHEMBL1299202 CHEMBL1369616 CHEMBL1594355 CHEMBL1349497 CHEMBL1366117 CHEMBL1366780 CHEMBL1563503 CHEMBL1378154 CHEMBL1586849 CHEMBL1423777
774 . 1 20 20 0.06 s1:c(-C(-N(-C)-C)=O):c(-C):n:c:1-N-C(-C-N(-C-C)-C-C)=O
#   query=CHEMBL1440417 num hits=58 minimum score=0.81 
#  Using CHEMBL1440417 CHEMBL1423862 CHEMBL1390482 CHEMBL1707608 CHEMBL1308205 CHEMBL1709322 CHEMBL1390027 CHEMBL1547744 CHEMBL1424281 CHEMBL1887392 CHEMBL1518191 CHEMBL1534890 CHEMBL1877987 CHEMBL1722542 CHEMBL1707477 CHEMBL1890219 CHEMBL1418905 CHEMBL1544246 CHEMBL1389869 CHEMBL1468290 CHEMBL1377880 CHEMBL1586495 CHEMBL1302379 CHEMBL1864714 CHEMBL1594653 CHEMBL1330908 CHEMBL1423736 CHEMBL1424932 CHEMBL1537792 CHEMBL1523059 CHEMBL1430856 CHEMBL1430169 CHEMBL1864774 CHEMBL1559725 CHEMBL1544173 CHEMBL1722382 CHEMBL1891525 CHEMBL1412404 CHEMBL1538129 CHEMBL1460533 CHEMBL1426030 CHEMBL1597101 CHEMBL1536271 CHEMBL1579653 CHEMBL1458303 CHEMBL1874817 CHEMBL1729220 CHEMBL1735312 CHEMBL1340608 CHEMBL1900868 CHEMBL1319509 CHEMBL1542796 CHEMBL1441102 CHEMBL1534186 CHEMBL1564464 CHEMBL1389166 CHEMBL1583271 CHEMBL1300728
775 . 1 16 17 0.24 S1(-C-C2-N(-C-C)-C(-S-C-2-C-1)=N-C(-C)=O)(=O)=O
## Total: 775/795.2s (1.0/s) Complete: 762/405.2s (1.9/s) Incomplete: 0/0.0s Fail: 13 Kill: 0
#   query=CHEMBL1096738 num hits=8 minimum score=0.83 
#  Using CHEMBL1096738 CHEMBL1096661 CHEMBL1365723 CHEMBL1492060 CHEMBL1331362 CHEMBL1399715 CHEMBL1096315 CHEMBL1451884
776 . 1 12 12 0.01 O=C(-N-c1:n:c:c:c:c:1)-C-C-C
#   query=CHEMBL288108 num hits=44 minimum score=0.80 
#  Using CHEMBL288108 CHEMBL296189 CHEMBL144567 CHEMBL443518 CHEMBL42327 CHEMBL14352 CHEMBL44095 CHEMBL40946 CHEMBL42806 CHEMBL276140 CHEMBL41510 CHEMBL55784 CHEMBL43496 CHEMBL41153 CHEMBL41389 CHEMBL56405 CHEMBL289436 CHEMBL38911 CHEMBL40699 CHEMBL41792 CHEMBL290666 CHEMBL290395 CHEMBL40698 CHEMBL323092 CHEMBL291510 CHEMBL42273 CHEMBL55344 CHEMBL42024 CHEMBL38407 CHEMBL42758 CHEMBL38027 CHEMBL1523462 CHEMBL14863 CHEMBL14652 CHEMBL54719 CHEMBL273760 CHEMBL54707 CHEMBL14345 CHEMBL52592 CHEMBL43808 CHEMBL526769 CHEMBL53939 CHEMBL42257 CHEMBL274692
777 . 1 17 18 0.26 O=C(-N-c(:c):c:c:c)-N1-c2:c:c:c:c:c:2-C-C-1
#   query=CHEMBL445392 num hits=100 minimum score=0.81 
#  Using CHEMBL445392 CHEMBL68641 CHEMBL370009 CHEMBL194314 CHEMBL194998 CHEMBL193331 CHEMBL195297 CHEMBL70952 CHEMBL69593 CHEMBL364223 CHEMBL371328 CHEMBL370573 CHEMBL195838 CHEMBL436120 CHEMBL364266 CHEMBL68382 CHEMBL68642 CHEMBL196364 CHEMBL421497 CHEMBL196592 CHEMBL68533 CHEMBL197257 CHEMBL319464 CHEMBL302948 CHEMBL370884 CHEMBL67652 CHEMBL307536 CHEMBL302251 CHEMBL302531 CHEMBL408430 CHEMBL311645 CHEMBL423124 CHEMBL557004 CHEMBL561013 CHEMBL80904 CHEMBL13078 CHEMBL80214 CHEMBL82361 CHEMBL361892 CHEMBL539994 CHEMBL152814 CHEMBL13304 CHEMBL311355 CHEMBL436268 CHEMBL564066 CHEMBL307073 CHEMBL563929 CHEMBL105602 CHEMBL104095 CHEMBL80311 CHEMBL306529 CHEMBL104902 CHEMBL322872 CHEMBL107330 CHEMBL68481 CHEMBL13498 CHEMBL561090 CHEMBL78308 CHEMBL79204 CHEMBL562895 CHEMBL549603 CHEMBL104023 CHEMBL312259 CHEMBL274833 CHEMBL348654 CHEMBL348715 CHEMBL78994 CHEMBL551833 CHEMBL323501 CHEMBL307420 CHEMBL420661 CHEMBL562489 CHEMBL105605 CHEMBL273700 CHEMBL309763 CHEMBL552088 CHEMBL13315 CHEMBL13157 CHEMBL108051 CHEMBL78763 CHEMBL551351 CHEMBL105954 CHEMBL564888 CHEMBL322682 CHEMBL323194 CHEMBL307548 CHEMBL69262 CHEMBL268285 CHEMBL80984 CHEMBL12566 CHEMBL568420 CHEMBL558801 CHEMBL78992 CHEMBL497811 CHEMBL558474 CHEMBL565042 CHEMBL564302 CHEMBL301230 CHEMBL81428 CHEMBL564622
778 . 1 18 20 0.93 n1(-C-C):c:c(-C-c2:c:c:c:c:c:2):c2:c:c:c:c:c:1:2
#   query=CHEMBL1438248 num hits=100 minimum score=0.80 
#  Using CHEMBL1438248 CHEMBL1773276 CHEMBL1773109 CHEMBL1773268 CHEMBL1564753 CHEMBL1486358 CHEMBL1300017 CHEMBL1773112 CHEMBL1773272 CHEMBL1773096 CHEMBL1773274 CHEMBL1773271 CHEMBL1773094 CHEMBL1773275 CHEMBL1899583 CHEMBL1773097 CHEMBL1773095 CHEMBL1773273 CHEMBL1773270 CHEMBL1773108 CHEMBL1773098 CHEMBL1773102 CHEMBL1357815 CHEMBL1773113 CHEMBL1773269 CHEMBL1773100 CHEMBL1605439 CHEMBL1773115 CHEMBL1773099 CHEMBL1773107 CHEMBL1773103 CHEMBL1773110 CHEMBL1773114 CHEMBL1612034 CHEMBL1565295 CHEMBL1773101 CHEMBL1773111 CHEMBL1773104 CHEMBL1773106 CHEMBL1773105 CHEMBL1870080 CHEMBL1365959 CHEMBL1464654 CHEMBL1604876 CHEMBL1380175 CHEMBL1420066 CHEMBL1445197 CHEMBL1379625 CHEMBL1381887 CHEMBL1886403 CHEMBL1587507 CHEMBL1709098 CHEMBL1444482 CHEMBL1465159 CHEMBL1735093 CHEMBL1450664 CHEMBL1461715 CHEMBL1568972 CHEMBL1462702 CHEMBL1500214 CHEMBL1717806 CHEMBL1525821 CHEMBL1488921 CHEMBL1312532 CHEMBL1497517 CHEMBL1604115 CHEMBL1328575 CHEMBL1376781 CHEMBL1465536 CHEMBL1499826 CHEMBL1874410 CHEMBL1718886 CHEMBL1342178 CHEMBL1312516 CHEMBL1725284 CHEMBL1477848 CHEMBL1606811 CHEMBL1449479 CHEMBL1886018 CHEMBL1733958 CHEMBL1377614 CHEMBL610471 CHEMBL1433174 CHEMBL1520165 CHEMBL1469803 CHEMBL1333726 CHEMBL1728883 CHEMBL1379896 CHEMBL1385762 CHEMBL1438934 CHEMBL1720798 CHEMBL1901321 CHEMBL1533008 CHEMBL1582040 CHEMBL538954 CHEMBL1408251 CHEMBL1730554 CHEMBL1448807 CHEMBL1609631 CHEMBL1609527
779 . 1 13 14 0.15 S(-c1:c2:c:c:c:c:c:2:n:c:1)(-C-C)=O
#   query=CHEMBL1277061 num hits=66 minimum score=0.82 
#  Using CHEMBL1277061 CHEMBL1277149 CHEMBL1277331 CHEMBL1277150 CHEMBL1277060 CHEMBL1277239 CHEMBL1277151 CHEMBL1643061 CHEMBL1358008 CHEMBL1099005 CHEMBL1394969 CHEMBL1643062 CHEMBL1277238 CHEMBL1589837 CHEMBL1643063 CHEMBL1726264 CHEMBL1702720 CHEMBL1730696 CHEMBL1096834 CHEMBL1395533 CHEMBL1718372 CHEMBL1723081 CHEMBL1735300 CHEMBL1314613 CHEMBL1735756 CHEMBL1733838 CHEMBL1725096 CHEMBL1712236 CHEMBL1526715 CHEMBL1701327 CHEMBL1484303 CHEMBL1711311 CHEMBL1475372 CHEMBL1871475 CHEMBL1722160 CHEMBL1864701 CHEMBL1717715 CHEMBL1699560 CHEMBL1721452 CHEMBL1719246 CHEMBL1098843 CHEMBL1720522 CHEMBL1097120 CHEMBL1730159 CHEMBL1716720 CHEMBL1708218 CHEMBL1875438 CHEMBL1473121 CHEMBL1724397 CHEMBL1735400 CHEMBL1316810 CHEMBL1699610 CHEMBL1711678 CHEMBL1711016 CHEMBL1702073 CHEMBL1590287 CHEMBL1699158 CHEMBL1315999 CHEMBL1574844 CHEMBL1521020 CHEMBL1891216 CHEMBL1731562 CHEMBL1886466 CHEMBL1711217 CHEMBL1095207 CHEMBL1700760
780 . 1 16 17 0.25 O(-C)-c1:c:c2:n(-C-C):c:n:c:2:c(-N-C-C):c:1
#   query=CHEMBL593041 num hits=2 minimum score=0.82 
#  Using CHEMBL593041 CHEMBL603625
781 . 1 24 26 0.22 O(-c1:c:c:c:c:c:1-C=C-C(-O)=O)-C-C-c1:c:c:c2:c:c:c:c:c:2:c:1
#   query=CHEMBL352994 num hits=5 minimum score=0.81 
#  Using CHEMBL352994 CHEMBL167029 CHEMBL168753 CHEMBL169829 CHEMBL281456
782 . 1 16 17 0.07 N(-c1:n:n:c(-c2:c:c:c:c:c:2):c(-C):c:1)-C-C
#   query=CHEMBL454871 num hits=82 minimum score=0.80 
#  Using CHEMBL454871 CHEMBL506830 CHEMBL445087 CHEMBL455567 CHEMBL448007 CHEMBL467770 CHEMBL508261 CHEMBL444405 CHEMBL508048 CHEMBL504339 CHEMBL503272 CHEMBL460907 CHEMBL453771 CHEMBL507108 CHEMBL450665 CHEMBL502919 CHEMBL500588 CHEMBL505793 CHEMBL447329 CHEMBL479338 CHEMBL446346 CHEMBL447055 CHEMBL510744 CHEMBL501003 CHEMBL506178 CHEMBL454534 CHEMBL443887 CHEMBL503593 CHEMBL452095 CHEMBL508530 CHEMBL451582 CHEMBL455320 CHEMBL499217 CHEMBL447096 CHEMBL499992 CHEMBL498903 CHEMBL509715 CHEMBL501344 CHEMBL446523 CHEMBL508725 CHEMBL454460 CHEMBL507235 CHEMBL486262 CHEMBL448527 CHEMBL455324 CHEMBL503372 CHEMBL453694 CHEMBL453221 CHEMBL449289 CHEMBL443956 CHEMBL467000 CHEMBL501497 CHEMBL505383 CHEMBL192120 CHEMBL505406 CHEMBL583514 CHEMBL454510 CHEMBL446016 CHEMBL1542490 CHEMBL582906 CHEMBL583314 CHEMBL583931 CHEMBL583313 CHEMBL582907 CHEMBL412608 CHEMBL582908 CHEMBL582909 CHEMBL216979 CHEMBL1094067 CHEMBL583941 CHEMBL574014 CHEMBL1088356 CHEMBL500841 CHEMBL583516 CHEMBL508586 CHEMBL573456 CHEMBL583943 CHEMBL1472070 CHEMBL385837 CHEMBL583937 CHEMBL1094072 CHEMBL583944
783 . 1 18 18 0.29 N(-C(-C-N-C(-C)=O)=O)-C(-C=O)-C-c1:c:c:c:c:c:1
#   query=CHEMBL1412015 num hits=3 minimum score=0.86 
#  Using CHEMBL1412015 CHEMBL1525161 CHEMBL42355
784 . 1 18 20 0.29 O=C1-c2:c:c:c:c:c:2-C(-c2:c:c:c(-C-C):c:c-1:2)=O
#   query=CHEMBL1505190 num hits=3 minimum score=0.83 
#  Using CHEMBL1505190 CHEMBL1579946 CHEMBL1390459
785 . 1 14 14 0.01 S-C(-N-N=C(-C)-c1:c:c:c:c:c:1)=N-C
#   query=CHEMBL1423438 num hits=100 minimum score=0.83 
#  Using CHEMBL1423438 CHEMBL1374043 CHEMBL1471578 CHEMBL1383189 CHEMBL1527913 CHEMBL1488030 CHEMBL1392364 CHEMBL1352447 CHEMBL1610796 CHEMBL1313273 CHEMBL1527748 CHEMBL1540509 CHEMBL1338965 CHEMBL1585413 CHEMBL1528094 CHEMBL1531742 CHEMBL1439781 CHEMBL1327563 CHEMBL1408400 CHEMBL1510784 CHEMBL1326191 CHEMBL1610581 CHEMBL1505683 CHEMBL1407298 CHEMBL1607045 CHEMBL1480712 CHEMBL1423743 CHEMBL1606925 CHEMBL1473605 CHEMBL1394461 CHEMBL1595074 CHEMBL1893262 CHEMBL1875409 CHEMBL1529780 CHEMBL1506646 CHEMBL1416566 CHEMBL1491995 CHEMBL1369837 CHEMBL1438782 CHEMBL1440102 CHEMBL1366712 CHEMBL1357800 CHEMBL1315287 CHEMBL1524207 CHEMBL1586553 CHEMBL1436642 CHEMBL1557228 CHEMBL1411243 CHEMBL1611904 CHEMBL1491696 CHEMBL1300032 CHEMBL1515400 CHEMBL1492794 CHEMBL583365 CHEMBL1539083 CHEMBL1469164 CHEMBL1555250 CHEMBL1515047 CHEMBL1532302 CHEMBL1592473 CHEMBL1524757 CHEMBL1497520 CHEMBL1360081 CHEMBL1414043 CHEMBL1319015 CHEMBL1329145 CHEMBL1774936 CHEMBL241293 CHEMBL239176 CHEMBL392565 CHEMBL396688 CHEMBL396687 CHEMBL1163210 CHEMBL468719 CHEMBL1165669 CHEMBL1697757 CHEMBL415840 CHEMBL239813 CHEMBL405573 CHEMBL412735 CHEMBL241495 CHEMBL386810 CHEMBL396907 CHEMBL611140 CHEMBL611403 CHEMBL414603 CHEMBL409172 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875
786 . 1 6 5 0.08 c(-C)(:c:c):c-C
#   query=CHEMBL1872426 num hits=2 minimum score=0.87 
#  Using CHEMBL1872426 CHEMBL170902
787 . 1 16 17 0.04 n1:c:c:c(-C=C-c2:c:c:c(-Cl):c(-Cl):c:2):c:c:1
#   query=CHEMBL395055 num hits=5 minimum score=0.81 
#  Using CHEMBL395055 CHEMBL242356 CHEMBL242565 CHEMBL390916 CHEMBL397037
788 . 1 19 20 0.12 Cl-c1:c:c:c:c:c:1-C(-N-c1:n:n:c(-C(-N-C)=O):c:1)=O
#   query=CHEMBL465127 num hits=7 minimum score=0.83 
#  Using CHEMBL465127 CHEMBL464298 CHEMBL460543 CHEMBL463038 CHEMBL464926 CHEMBL464299 CHEMBL463233
789 . 1 22 23 0.12 N(-C)(-C-C-c1:c:c:c:c:c:1)-C(-C-c1:c:c:c(-O-C-C):c:c:1)=O
#   query=CHEMBL286895 num hits=100 minimum score=0.89 
#  Using CHEMBL286895 CHEMBL283894 CHEMBL32404 CHEMBL30510 CHEMBL287325 CHEMBL285820 CHEMBL31065 CHEMBL281044 CHEMBL283039 CHEMBL30910 CHEMBL287101 CHEMBL287628 CHEMBL31651 CHEMBL282494 CHEMBL30550 CHEMBL281243 CHEMBL283676 CHEMBL281988 CHEMBL262384 CHEMBL31163 CHEMBL30587 CHEMBL279782 CHEMBL284688 CHEMBL505579 CHEMBL31476 CHEMBL266880 CHEMBL415777 CHEMBL414522 CHEMBL436898 CHEMBL437607 CHEMBL1207498 CHEMBL525264 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL414770 CHEMBL412044 CHEMBL386908 CHEMBL268154 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL415378 CHEMBL413822 CHEMBL407705 CHEMBL386208 CHEMBL406224 CHEMBL406174 CHEMBL411198 CHEMBL413217 CHEMBL1681929 CHEMBL344583 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL31213 CHEMBL499925 CHEMBL1187863 CHEMBL1187512 CHEMBL139453 CHEMBL263464 CHEMBL268828 CHEMBL292396 CHEMBL386533 CHEMBL386790
790 . 1 5 4 0.09 c(-C)(:c):c:c
#   query=CHEMBL1376766 num hits=4 minimum score=0.87 
#  Using CHEMBL1376766 CHEMBL1586943 CHEMBL1491718 CHEMBL1507847
791 . 1 27 29 0.28 N(-C-c1:c:c:c:c:c:1)-C(-C-O-C(-C-C-c1:n:c2:c:c:c:c:c:2:c(-O):n:1)=O)=O
#   query=CHEMBL29647 num hits=23 minimum score=0.80 
#  Using CHEMBL29647 CHEMBL29933 CHEMBL281440 CHEMBL30089 CHEMBL62627 CHEMBL30133 CHEMBL29131 CHEMBL29653 CHEMBL442148 CHEMBL29676 CHEMBL29254 CHEMBL287191 CHEMBL382946 CHEMBL64191 CHEMBL201952 CHEMBL370867 CHEMBL178921 CHEMBL372799 CHEMBL270271 CHEMBL202526 CHEMBL560579 CHEMBL202076 CHEMBL75
792 . 1 19 20 0.27 Cl-c1:c:c(-Cl):c:c:c:1-C1(-O-C-C(-O-1)-C)-C-n:c:n:c
#   query=CHEMBL1392113 num hits=100 minimum score=0.87 
#  Using CHEMBL1392113 CHEMBL1599015 CHEMBL1539802 CHEMBL1583826 CHEMBL1468488 CHEMBL1497165 CHEMBL1520391 CHEMBL1402019 CHEMBL1425531 CHEMBL1583959 CHEMBL1904966 CHEMBL1604258 CHEMBL1492359 CHEMBL1373252 CHEMBL1604406 CHEMBL1529228 CHEMBL1610521 CHEMBL488505 CHEMBL521395 CHEMBL1077671 CHEMBL1077672 CHEMBL1719562 CHEMBL1681929 CHEMBL265802 CHEMBL407287 CHEMBL454875 CHEMBL487840 CHEMBL1207455 CHEMBL411300 CHEMBL1510622 CHEMBL461947 CHEMBL476540 CHEMBL487647 CHEMBL519416 CHEMBL520872 CHEMBL520557 CHEMBL1187494 CHEMBL390173 CHEMBL453076 CHEMBL268647 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL449636 CHEMBL452819 CHEMBL459041 CHEMBL459042 CHEMBL507338 CHEMBL527429 CHEMBL409210 CHEMBL406900 CHEMBL1709839 CHEMBL162790 CHEMBL453077 CHEMBL454359 CHEMBL455592 CHEMBL514758 CHEMBL519254 CHEMBL607340 CHEMBL1229264 CHEMBL507712 CHEMBL1688834 CHEMBL570176 CHEMBL368421 CHEMBL368522 CHEMBL469027
793 . 1 5 4 0.11 c(-C)(:c):c:c
#   query=CHEMBL390865 num hits=100 minimum score=0.83 
#  Using CHEMBL390865 CHEMBL389782 CHEMBL397257 CHEMBL397258 CHEMBL242531 CHEMBL436802 CHEMBL243622 CHEMBL1208622 CHEMBL1164669 CHEMBL1208623 CHEMBL1164993 CHEMBL1164668 CHEMBL1208621 CHEMBL1208628 CHEMBL1165782 CHEMBL1165227 CHEMBL1208625 CHEMBL1208624 CHEMBL1164994 CHEMBL559354 CHEMBL485042 CHEMBL1355253 CHEMBL294691 CHEMBL1698097 CHEMBL1703975 CHEMBL1556062 CHEMBL292837 CHEMBL1879023 CHEMBL1408046 CHEMBL291756 CHEMBL1702314 CHEMBL1528190 CHEMBL1592861 CHEMBL1310961 CHEMBL1700555 CHEMBL1607464 CHEMBL1863893 CHEMBL1762146 CHEMBL1699108 CHEMBL1719562 CHEMBL1591684 CHEMBL1734427 CHEMBL1323984 CHEMBL1701239 CHEMBL1701320 CHEMBL1709580 CHEMBL1720234 CHEMBL268814 CHEMBL409046 CHEMBL413230 CHEMBL385985 CHEMBL411973 CHEMBL1868687 CHEMBL1333115 CHEMBL1481204 CHEMBL375019 CHEMBL554757 CHEMBL1519093 CHEMBL1700440 CHEMBL1724220 CHEMBL1716947 CHEMBL300621 CHEMBL306155 CHEMBL505579 CHEMBL298830 CHEMBL301427 CHEMBL1515321 CHEMBL1708385 CHEMBL1808830 CHEMBL1808831 CHEMBL1808828 CHEMBL1609155 CHEMBL1711887 CHEMBL1889313 CHEMBL1698297 CHEMBL301276 CHEMBL1868756 CHEMBL408764 CHEMBL1425829 CHEMBL1521553 CHEMBL1736721 CHEMBL1472896 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861
794 . 1 4 3 0.10 c(:c):c:c
#   query=CHEMBL1205177 num hits=100 minimum score=0.86 
#  Using CHEMBL61425 CHEMBL1205177 CHEMBL538483 CHEMBL176824 CHEMBL414165 CHEMBL343582 CHEMBL1689467 CHEMBL439706 CHEMBL408836 CHEMBL1689477 CHEMBL1631203 CHEMBL1631443 CHEMBL1631444 CHEMBL415236 CHEMBL413630 CHEMBL262191 CHEMBL413672 CHEMBL414768 CHEMBL414142 CHEMBL1631446 CHEMBL1631204 CHEMBL1631445 CHEMBL1631201 CHEMBL1689466 CHEMBL1689474 CHEMBL1689463 CHEMBL1689471 CHEMBL1689476 CHEMBL415192 CHEMBL415139 CHEMBL409580 CHEMBL412168 CHEMBL1631202 CHEMBL388409 CHEMBL411551 CHEMBL557147 CHEMBL413844 CHEMBL262230 CHEMBL1185882 CHEMBL267110 CHEMBL609744 CHEMBL461207 CHEMBL1689470 CHEMBL1689465 CHEMBL269354 CHEMBL1701320 CHEMBL1717083 CHEMBL438406 CHEMBL510163 CHEMBL509244 CHEMBL1736721 CHEMBL1726563 CHEMBL486676 CHEMBL1077165 CHEMBL1195243 CHEMBL504478 CHEMBL507246 CHEMBL608550 CHEMBL508498 CHEMBL1719562 CHEMBL1364349 CHEMBL611404 CHEMBL611406 CHEMBL611143 CHEMBL1323984 CHEMBL1494509 CHEMBL1717256 CHEMBL440077 CHEMBL439489 CHEMBL268814 CHEMBL409046 CHEMBL413230 CHEMBL454044 CHEMBL524689 CHEMBL508136 CHEMBL385985 CHEMBL500136 CHEMBL411973 CHEMBL1288711 CHEMBL1681929 CHEMBL1868687 CHEMBL603525 CHEMBL1779402 CHEMBL1185421 CHEMBL153664 CHEMBL265312 CHEMBL384108 CHEMBL436308 CHEMBL449226 CHEMBL446009 CHEMBL508944 CHEMBL504215 CHEMBL510266 CHEMBL525573 CHEMBL525255 CHEMBL526532 CHEMBL526001 CHEMBL538135 CHEMBL553869 CHEMBL1187864
795 . 1 6 5 0.15 C(-C)-c(:c):c:c
#   query=CHEMBL1436199 num hits=72 minimum score=0.80 
#  Using CHEMBL1436199 CHEMBL1870059 CHEMBL1356908 CHEMBL1883939 CHEMBL1489919 CHEMBL1336390 CHEMBL1315432 CHEMBL1434386 CHEMBL1355247 CHEMBL1401562 CHEMBL1523288 CHEMBL1887816 CHEMBL1374680 CHEMBL1495961 CHEMBL1443642 CHEMBL1879385 CHEMBL1356947 CHEMBL1476057 CHEMBL1896664 CHEMBL1328082 CHEMBL1369869 CHEMBL1727086 CHEMBL1720842 CHEMBL1897181 CHEMBL1902078 CHEMBL1323286 CHEMBL1433664 CHEMBL1436428 CHEMBL1571355 CHEMBL1376506 CHEMBL1368066 CHEMBL1400830 CHEMBL1897407 CHEMBL1613428 CHEMBL1367244 CHEMBL1415405 CHEMBL1898826 CHEMBL1395073 CHEMBL1515983 CHEMBL1417934 CHEMBL1717403 CHEMBL1706722 CHEMBL1514929 CHEMBL1899380 CHEMBL1434347 CHEMBL1864119 CHEMBL1317518 CHEMBL1612339 CHEMBL1394780 CHEMBL1568511 CHEMBL1598682 CHEMBL1408616 CHEMBL1736963 CHEMBL1554989 CHEMBL1440449 CHEMBL1512076 CHEMBL1315577 CHEMBL1362649 CHEMBL1335481 CHEMBL1409678 CHEMBL1515296 CHEMBL1436197 CHEMBL1369465 CHEMBL1435852 CHEMBL1595861 CHEMBL1326348 CHEMBL1514047 CHEMBL1890930 CHEMBL1900596 CHEMBL1551660 CHEMBL1516798 CHEMBL1553597
796 . 1 22 23 0.37 S(-N(-C-C)-C-C)(-c1:c:c(-C(-N-c2:c:c:c:c:c:2)=O):n:c:1)(=O)=O
#   query=CHEMBL131398 num hits=100 minimum score=0.81 
#  Using CHEMBL131398 CHEMBL337418 CHEMBL434622 CHEMBL1313 CHEMBL661 CHEMBL336347 CHEMBL436197 CHEMBL128707 CHEMBL339512 CHEMBL646 CHEMBL328250 CHEMBL1589649 CHEMBL339844 CHEMBL131061 CHEMBL103885 CHEMBL338452 CHEMBL347386 CHEMBL334779 CHEMBL285674 CHEMBL1549263 CHEMBL128614 CHEMBL337244 CHEMBL338498 CHEMBL1597108 CHEMBL1453384 CHEMBL335260 CHEMBL159003 CHEMBL129846 CHEMBL1360931 CHEMBL157475 CHEMBL128490 CHEMBL130554 CHEMBL433852 CHEMBL128244 CHEMBL346048 CHEMBL278225 CHEMBL131585 CHEMBL1402876 CHEMBL419959 CHEMBL130793 CHEMBL16021 CHEMBL1468243 CHEMBL131300 CHEMBL128297 CHEMBL128826 CHEMBL336188 CHEMBL128940 CHEMBL340434 CHEMBL279843 CHEMBL336106 CHEMBL130970 CHEMBL338574 CHEMBL341290 CHEMBL1881764 CHEMBL130794 CHEMBL1730249 CHEMBL1451229 CHEMBL20914 CHEMBL274263 CHEMBL1209 CHEMBL132458 CHEMBL132281 CHEMBL335625 CHEMBL130935 CHEMBL128120 CHEMBL16079 CHEMBL128119 CHEMBL475204 CHEMBL162306 CHEMBL128643 CHEMBL351365 CHEMBL16391 CHEMBL130736 CHEMBL128626 CHEMBL132215 CHEMBL1531487 CHEMBL20344 CHEMBL337478 CHEMBL128424 CHEMBL20577 CHEMBL338225 CHEMBL350250 CHEMBL131112 CHEMBL421906 CHEMBL337186 CHEMBL278247 CHEMBL335096 CHEMBL435617 CHEMBL553140 CHEMBL298705 CHEMBL128630 CHEMBL1868620 CHEMBL435609 CHEMBL16778 CHEMBL53234 CHEMBL16228 CHEMBL273994 CHEMBL544433 CHEMBL129535 CHEMBL277088
797 . 1 19 20 0.93 n1(-c2:c:c:c:c:c:2-C-c:c:c:c:c):c:n:n:c:1-C-N
#   query=CHEMBL131866 num hits=97 minimum score=0.80 
#  Using CHEMBL131866 CHEMBL116863 CHEMBL296285 CHEMBL444594 CHEMBL116458 CHEMBL116429 CHEMBL116036 CHEMBL117677 CHEMBL325223 CHEMBL331322 CHEMBL115757 CHEMBL133106 CHEMBL134121 CHEMBL116894 CHEMBL325401 CHEMBL134508 CHEMBL117840 CHEMBL471313 CHEMBL117888 CHEMBL131264 CHEMBL134002 CHEMBL115701 CHEMBL334744 CHEMBL130107 CHEMBL119622 CHEMBL326725 CHEMBL117446 CHEMBL336649 CHEMBL130345 CHEMBL404801 CHEMBL117336 CHEMBL117790 CHEMBL131319 CHEMBL118025 CHEMBL130753 CHEMBL133634 CHEMBL116256 CHEMBL162389 CHEMBL117839 CHEMBL131781 CHEMBL1821856 CHEMBL432634 CHEMBL134142 CHEMBL349823 CHEMBL134173 CHEMBL255473 CHEMBL130506 CHEMBL118908 CHEMBL1536007 CHEMBL163592 CHEMBL133243 CHEMBL132839 CHEMBL281540 CHEMBL439798 CHEMBL130338 CHEMBL131879 CHEMBL326290 CHEMBL128969 CHEMBL305152 CHEMBL21668 CHEMBL424074 CHEMBL92708 CHEMBL356841 CHEMBL151151 CHEMBL31947 CHEMBL118449 CHEMBL357787 CHEMBL99129 CHEMBL117508 CHEMBL64925 CHEMBL112022 CHEMBL114840 CHEMBL369687 CHEMBL130756 CHEMBL172999 CHEMBL333878 CHEMBL320947 CHEMBL150600 CHEMBL345543 CHEMBL130114 CHEMBL421910 CHEMBL102893 CHEMBL316577 CHEMBL432433 CHEMBL150076 CHEMBL130599 CHEMBL132773 CHEMBL122379 CHEMBL150090 CHEMBL301683 CHEMBL159850 CHEMBL151527 CHEMBL151979 CHEMBL150330 CHEMBL151415 CHEMBL349445 CHEMBL132586
798 . 1 19 19 0.12 N(-C(-C)-C(-N-C-C=O)=O)-C(-O-C-c1:c:c:c:c:c:1)=O
#   query=CHEMBL385087 num hits=38 minimum score=0.80 
#  Using CHEMBL385087 CHEMBL216400 CHEMBL215440 CHEMBL215825 CHEMBL384501 CHEMBL386086 CHEMBL232342 CHEMBL393112 CHEMBL214685 CHEMBL232550 CHEMBL215169 CHEMBL391045 CHEMBL387033 CHEMBL232551 CHEMBL233560 CHEMBL214570 CHEMBL233561 CHEMBL393541 CHEMBL234810 CHEMBL232359 CHEMBL384188 CHEMBL411409 CHEMBL400635 CHEMBL232154 CHEMBL385673 CHEMBL392553 CHEMBL450634 CHEMBL274876 CHEMBL411408 CHEMBL386735 CHEMBL233711 CHEMBL409410 CHEMBL215016 CHEMBL277329 CHEMBL216996 CHEMBL393315 CHEMBL214702 CHEMBL396413
799 . 1 21 21 0.26 O(-c1:c:c:c:c:c:1-C)-C-C-N-C(-C-c(:c):c:c:c:c)-C-N
#   query=CHEMBL323182 num hits=3 minimum score=0.87 
#  Using CHEMBL323182 CHEMBL107517 CHEMBL107057
800 . 1 15 16 0.05 O-C(-c1:c:c:c(-c2:c:c:c:c:c:2):c:c:1)=O
## Total: 800/800.7s (1.0/s) Complete: 787/410.7s (1.9/s) Incomplete: 0/0.0s Fail: 13 Kill: 0
#   query=CHEMBL1464570 num hits=100 minimum score=0.91 
#  Using CHEMBL1464570 CHEMBL1349043 CHEMBL1485701 CHEMBL1506404 CHEMBL1456141 CHEMBL1498715 CHEMBL1363832 CHEMBL1407631 CHEMBL1601891 CHEMBL1537491 CHEMBL1866733 CHEMBL1350493 CHEMBL1729084 CHEMBL1874148 CHEMBL1515304 CHEMBL1865595 CHEMBL1475855 CHEMBL1718037 CHEMBL1442634 CHEMBL1496574 CHEMBL1732363 CHEMBL1626347 CHEMBL1395079 CHEMBL1740870 CHEMBL1517084 CHEMBL1415597 CHEMBL1433830 CHEMBL1716367 CHEMBL1457950 CHEMBL1321241 CHEMBL1357768 CHEMBL1733774 CHEMBL1900230 CHEMBL1715459 CHEMBL1367216 CHEMBL1539481 CHEMBL1364367 CHEMBL1869332 CHEMBL1395315 CHEMBL1521320 CHEMBL1479171 CHEMBL1873927 CHEMBL1591285 CHEMBL1517882 CHEMBL1715202 CHEMBL1455981 CHEMBL1520390 CHEMBL1593562 CHEMBL1444067 CHEMBL1528277 CHEMBL1485934 CHEMBL1407448 CHEMBL1869419 CHEMBL1487504 CHEMBL1906790 CHEMBL1476056 CHEMBL1395931 CHEMBL1375865 CHEMBL1725312 CHEMBL1494573 CHEMBL1452311 CHEMBL1315232 CHEMBL1486014 CHEMBL1436717 CHEMBL1488073 CHEMBL1903000 CHEMBL1398157 CHEMBL1340327 CHEMBL1338716 CHEMBL1404661 CHEMBL1474826 CHEMBL1367987 CHEMBL1325469 CHEMBL1865233 CHEMBL1870496 CHEMBL1396811 CHEMBL1436374 CHEMBL1524858 CHEMBL1740889 CHEMBL1903607 CHEMBL1723912 CHEMBL1400497 CHEMBL1513672 CHEMBL1879853 CHEMBL1421598 CHEMBL1592480 CHEMBL1574800 CHEMBL1720503 CHEMBL1441263 CHEMBL1899854 CHEMBL1360995 CHEMBL1740729 CHEMBL1485829 CHEMBL1316721 CHEMBL1397767 CHEMBL1731423 CHEMBL1551873 CHEMBL1476308 CHEMBL1712204 CHEMBL1475568
801 . 1 21 23 3.83 N1(-C)-C(-C2-C(-N-C(-C)(-C(-O)=O)-C-2-C-1=O)-c1:c:c:c:c:c:1)=O
#   query=CHEMBL110091 num hits=5 minimum score=0.81 
#  Using CHEMBL110091 CHEMBL108221 CHEMBL107535 CHEMBL320557 CHEMBL418812
802 . 1 15 15 0.08 O=c1:n(-C-C-N):c(:c:c:c):c:n(:c:c):c:1
#   query=CHEMBL37245 num hits=100 minimum score=0.87 
#  Using CHEMBL37245 CHEMBL285288 CHEMBL278547 CHEMBL416734 CHEMBL164436 CHEMBL164229 CHEMBL279942 CHEMBL80673 CHEMBL78930 CHEMBL164602 CHEMBL1743582 CHEMBL420580 CHEMBL1743596 CHEMBL446650 CHEMBL35544 CHEMBL1743590 CHEMBL164820 CHEMBL422591 CHEMBL262523 CHEMBL351593 CHEMBL80866 CHEMBL102827 CHEMBL163723 CHEMBL102399 CHEMBL102245 CHEMBL102277 CHEMBL165397 CHEMBL99968 CHEMBL352189 CHEMBL163827 CHEMBL103598 CHEMBL321744 CHEMBL322461 CHEMBL80408 CHEMBL411283 CHEMBL100840 CHEMBL430927 CHEMBL163722 CHEMBL164445 CHEMBL312462 CHEMBL1222536 CHEMBL1222537 CHEMBL1222535 CHEMBL1222531 CHEMBL1222530 CHEMBL384556 CHEMBL1222532 CHEMBL1222533 CHEMBL38179 CHEMBL1222529 CHEMBL1222534 CHEMBL78639 CHEMBL129 CHEMBL245888 CHEMBL83615 CHEMBL1205323 CHEMBL1222524 CHEMBL290367 CHEMBL1222527 CHEMBL1222526 CHEMBL1222525 CHEMBL1222528 CHEMBL58891 CHEMBL57313 CHEMBL300607 CHEMBL348621 CHEMBL71641 CHEMBL81036 CHEMBL58653 CHEMBL36165 CHEMBL156400 CHEMBL289786 CHEMBL423322 CHEMBL1830969 CHEMBL257695 CHEMBL287663 CHEMBL326113 CHEMBL114314 CHEMBL116644 CHEMBL320210 CHEMBL1830971 CHEMBL232608 CHEMBL1830970 CHEMBL1851737 CHEMBL1159960 CHEMBL115672 CHEMBL1161018 CHEMBL296065 CHEMBL283919 CHEMBL1206545 CHEMBL347685 CHEMBL290470 CHEMBL295875 CHEMBL287346 CHEMBL1830972 CHEMBL129229 CHEMBL35382 CHEMBL35923 CHEMBL30913 CHEMBL1204855
803 . 1 19 20 0.34 n1(-C2-O-C(-C-O)-C(-N=N=N)-C-2):c:c(-C):c(:n:c:1=O)=O
#   query=CHEMBL608469 num hits=100 minimum score=0.88 
#  Using CHEMBL608469 CHEMBL608472 CHEMBL1162448 CHEMBL1709839 CHEMBL1358491 CHEMBL1397503 CHEMBL1709135 CHEMBL1734480 CHEMBL1681930 CHEMBL266880 CHEMBL415777 CHEMBL414522 CHEMBL436898 CHEMBL437607 CHEMBL1207498 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL438542 CHEMBL414770 CHEMBL412044 CHEMBL386908 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL415378 CHEMBL413822 CHEMBL407705 CHEMBL386208 CHEMBL406224 CHEMBL406174 CHEMBL411198 CHEMBL413217 CHEMBL1681929 CHEMBL1437761 CHEMBL1356152 CHEMBL1524547 CHEMBL1590414 CHEMBL1733007 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL499925 CHEMBL263464 CHEMBL268828 CHEMBL386533 CHEMBL386790 CHEMBL394317 CHEMBL394318 CHEMBL412043 CHEMBL406741 CHEMBL437228 CHEMBL437993 CHEMBL441178 CHEMBL438458 CHEMBL452819 CHEMBL454725 CHEMBL459041 CHEMBL505509 CHEMBL505204 CHEMBL413400 CHEMBL410583 CHEMBL506038 CHEMBL406712 CHEMBL437218
804 . 1 3 2 0.08 C(-C)-C
#   query=CHEMBL25868 num hits=3 minimum score=0.82 
#  Using CHEMBL25868 CHEMBL27045 CHEMBL1184395
805 . 1 16 16 0.03 P(-O)(-O)(-O-C-c1:c:n:c(-C):c(-O):c:1-C=N)=O
#   query=CHEMBL88774 num hits=7 minimum score=0.81 
#  Using CHEMBL88774 CHEMBL86789 CHEMBL86330 CHEMBL86922 CHEMBL327452 CHEMBL420234 CHEMBL265550
806 . 1 18 17 0.02 O-C(-C=C-C#C-C-C-C-C-C-C-C)-C-C-C-C-C
#   query=CHEMBL1834241 num hits=27 minimum score=0.80 
#  Using CHEMBL1834241 CHEMBL1834225 CHEMBL1834240 CHEMBL1834339 CHEMBL1834243 CHEMBL1834226 CHEMBL1834344 CHEMBL1834227 CHEMBL1834334 CHEMBL1834228 CHEMBL1834338 CHEMBL1834332 CHEMBL1834221 CHEMBL1834333 CHEMBL1834352 CHEMBL1834346 CHEMBL1834233 CHEMBL1834242 CHEMBL1834224 CHEMBL1834336 CHEMBL1834230 CHEMBL1834335 CHEMBL1834337 CHEMBL1834350 CHEMBL1834345 CHEMBL1834348 CHEMBL1834347
807 . 1 19 20 0.15 S(-N=C(-N-C)-N1-N=C-C(-C)-C-1)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL1411219 num hits=24 minimum score=0.81 
#  Using CHEMBL1411219 CHEMBL1522117 CHEMBL1607852 CHEMBL1497177 CHEMBL1533479 CHEMBL1431967 CHEMBL1496519 CHEMBL1352803 CHEMBL1548130 CHEMBL1713960 CHEMBL1446592 CHEMBL1383483 CHEMBL1481512 CHEMBL1885351 CHEMBL1566091 CHEMBL1374471 CHEMBL1570178 CHEMBL1556229 CHEMBL1327460 CHEMBL1529782 CHEMBL1425638 CHEMBL1461115 CHEMBL1794164 CHEMBL1606708
808 . 1 17 18 0.19 N(-C-C)-C(-C-n1:c:c:c2:c:c:c:c:c:2:c:1=O)=O
#   query=CHEMBL1556944 num hits=18 minimum score=0.83 
#  Using CHEMBL1556944 CHEMBL1494781 CHEMBL1520404 CHEMBL1383943 CHEMBL1457235 CHEMBL1352018 CHEMBL1454268 CHEMBL1351462 CHEMBL1587418 CHEMBL1306899 CHEMBL1534023 CHEMBL1606808 CHEMBL1332417 CHEMBL1482404 CHEMBL1354211 CHEMBL1309803 CHEMBL1526062 CHEMBL1540957
809 . 1 19 21 0.35 O=C(-N-C-C)-c1:n(-C):c2:c3:c:c:c:c:c:3:n:c:c:2:c:1
#   query=CHEMBL437577 num hits=100 minimum score=0.83 
#  Using CHEMBL437577 CHEMBL242126 CHEMBL243190 CHEMBL1574547 CHEMBL1571467 CHEMBL1632563 CHEMBL1173104 CHEMBL1567424 CHEMBL179818 CHEMBL333397 CHEMBL1375451 CHEMBL406312 CHEMBL404899 CHEMBL1404965 CHEMBL272974 CHEMBL270646 CHEMBL1632564 CHEMBL1321164 CHEMBL256858 CHEMBL402066 CHEMBL257687 CHEMBL272110 CHEMBL243411 CHEMBL231000 CHEMBL1632562 CHEMBL1491928 CHEMBL242969 CHEMBL404644 CHEMBL1518028 CHEMBL409315 CHEMBL230894 CHEMBL596599 CHEMBL242339 CHEMBL396500 CHEMBL1530449 CHEMBL605114 CHEMBL1442448 CHEMBL255301 CHEMBL1770295 CHEMBL1561711 CHEMBL1413795 CHEMBL235500 CHEMBL1606844 CHEMBL585314 CHEMBL517107 CHEMBL1302957 CHEMBL1300418 CHEMBL1570418 CHEMBL1422845 CHEMBL1547154 CHEMBL1580263 CHEMBL1511931 CHEMBL1441815 CHEMBL1368947 CHEMBL1300790 CHEMBL1560951 CHEMBL176355 CHEMBL462690 CHEMBL1575767 CHEMBL393562 CHEMBL1576920 CHEMBL1318358 CHEMBL1463468 CHEMBL428718 CHEMBL1373132 CHEMBL504373 CHEMBL462261 CHEMBL449636 CHEMBL459042 CHEMBL507338 CHEMBL527429 CHEMBL439257 CHEMBL1396610 CHEMBL263314 CHEMBL263589 CHEMBL374959 CHEMBL405058 CHEMBL414466 CHEMBL454044 CHEMBL525264 CHEMBL413404 CHEMBL384588 CHEMBL268154 CHEMBL407604 CHEMBL415829 CHEMBL1207517 CHEMBL170399 CHEMBL407287 CHEMBL487840 CHEMBL1207455 CHEMBL367962 CHEMBL1322376 CHEMBL259632 CHEMBL454618 CHEMBL454360 CHEMBL510163 CHEMBL499593 CHEMBL331714 CHEMBL1172638 CHEMBL439119
810 . 1 7 7 0.09 c1(-C):c:c:c:c:c:1
#   query=CHEMBL1269101 num hits=100 minimum score=0.91 
#  Using CHEMBL1269101 CHEMBL1271586 CHEMBL1271746 CHEMBL1271640 CHEMBL1272244 CHEMBL1271807 CHEMBL1271691 CHEMBL1272190 CHEMBL1272299 CHEMBL1271479 CHEMBL1271863 CHEMBL1272137 CHEMBL1271531 CHEMBL38270 CHEMBL1204990 CHEMBL37814 CHEMBL1204981 CHEMBL37338 CHEMBL1204973 CHEMBL432276 CHEMBL1207712 CHEMBL35744 CHEMBL1204941 CHEMBL34375 CHEMBL1204906 CHEMBL36476 CHEMBL1204961 CHEMBL444803 CHEMBL1207838 CHEMBL38057 CHEMBL1204984 CHEMBL37866 CHEMBL1204982 CHEMBL36896 CHEMBL1204969 CHEMBL38375 CHEMBL1204991 CHEMBL38253 CHEMBL1204989 CHEMBL37895 CHEMBL1204983 CHEMBL290586 CHEMBL1206646 CHEMBL38132 CHEMBL1204985 CHEMBL37796 CHEMBL1204979 CHEMBL418058 CHEMBL1207591 CHEMBL36396 CHEMBL1204959 CHEMBL34915 CHEMBL1204916 CHEMBL1204934 CHEMBL35527 CHEMBL1681929 CHEMBL170399 CHEMBL304800 CHEMBL384837 CHEMBL367962 CHEMBL167743 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL1077165 CHEMBL241293
811 . 1 5 4 0.10 c(-C)(:c):c:c
#   query=CHEMBL1881379 num hits=14 minimum score=0.81 
#  Using CHEMBL1881379 CHEMBL1558861 CHEMBL1378716 CHEMBL1515204 CHEMBL1438955 CHEMBL1553719 CHEMBL1878124 CHEMBL1902648 CHEMBL1436171 CHEMBL1590003 CHEMBL1725883 CHEMBL1318151 CHEMBL1405331 CHEMBL1435673
812 . 1 12 12 0.06 N1(-C-C-C-C)-C-C-N=C-1-N(-C)-C
#   query=CHEMBL1771094 num hits=3 minimum score=0.84 
#  Using CHEMBL1771094 CHEMBL1771095 CHEMBL1771093
813 . 1 24 26 0.30 N1(-c2:n:c(-C):n:c(-C):c:2)-C-C-C(-C2-C-C-N(-c:n:c:c)-C-C-2)-C-C-1
#   query=CHEMBL1504322 num hits=100 minimum score=0.82 
#  Using CHEMBL1504322 CHEMBL1352825 CHEMBL1431183 CHEMBL1455921 CHEMBL1567617 CHEMBL1399795 CHEMBL1349257 CHEMBL1346871 CHEMBL1364981 CHEMBL1561489 CHEMBL1898382 CHEMBL1890505 CHEMBL1903323 CHEMBL1414892 CHEMBL1870708 CHEMBL235711 CHEMBL1523226 CHEMBL1588618 CHEMBL1891925 CHEMBL1459628 CHEMBL1496928 CHEMBL1602667 CHEMBL1405269 CHEMBL1901525 CHEMBL1387360 CHEMBL1570035 CHEMBL1893503 CHEMBL1399025 CHEMBL1508053 CHEMBL1465014 CHEMBL1548617 CHEMBL1529977 CHEMBL1420956 CHEMBL1713253 CHEMBL1573802 CHEMBL1570128 CHEMBL1466796 CHEMBL1494525 CHEMBL1381140 CHEMBL1438718 CHEMBL1463548 CHEMBL1707661 CHEMBL1402845 CHEMBL1598369 CHEMBL1457251 CHEMBL1390413 CHEMBL1459624 CHEMBL1457800 CHEMBL1457226 CHEMBL1587842 CHEMBL1401505 CHEMBL1379548 CHEMBL1409558 CHEMBL1378499 CHEMBL1499497 CHEMBL1549869 CHEMBL1327361 CHEMBL1326989 CHEMBL1406092 CHEMBL1601427 CHEMBL1379229 CHEMBL1352170 CHEMBL1550304 CHEMBL1347773 CHEMBL1366701 CHEMBL1469515 CHEMBL1501913 CHEMBL1307759 CHEMBL1526764 CHEMBL1599937 CHEMBL1448910 CHEMBL237617 CHEMBL1723124 CHEMBL1595333 CHEMBL1496524 CHEMBL1392194 CHEMBL1439143 CHEMBL1333034 CHEMBL1487858 CHEMBL1388134 CHEMBL1413305 CHEMBL1420214 CHEMBL1488297 CHEMBL1895823 CHEMBL1308564 CHEMBL1440206 CHEMBL1897704 CHEMBL1412723 CHEMBL1602791 CHEMBL1479100 CHEMBL1530109 CHEMBL1481588 CHEMBL1321231 CHEMBL1543511 CHEMBL1586320 CHEMBL1519395 CHEMBL1702476 CHEMBL1347215 CHEMBL1399092 CHEMBL1445267
814 . 1 16 17 0.23 O=c1:n(-c2:c:c:c:c:c:2):n(-C):c(-C):c:1-N=C
#   query=CHEMBL341957 num hits=37 minimum score=0.80 
#  Using CHEMBL341957 CHEMBL310499 CHEMBL76895 CHEMBL136451 CHEMBL139629 CHEMBL306768 CHEMBL1459268 CHEMBL139340 CHEMBL344023 CHEMBL334568 CHEMBL345051 CHEMBL135083 CHEMBL77285 CHEMBL75864 CHEMBL312254 CHEMBL80395 CHEMBL139735 CHEMBL76806 CHEMBL344402 CHEMBL308818 CHEMBL413057 CHEMBL557936 CHEMBL136677 CHEMBL134856 CHEMBL344425 CHEMBL76864 CHEMBL308304 CHEMBL1323567 CHEMBL77405 CHEMBL419656 CHEMBL136231 CHEMBL76547 CHEMBL137675 CHEMBL75816 CHEMBL343927 CHEMBL78059 CHEMBL77773
815 . 1 23 25 0.36 O=C(-N-C1-C-C-N(-C-c2:c:c:c:c:c:2)-C-C-1)-C-c1:c:c:c:c:c:1
#   query=CHEMBL364631 num hits=100 minimum score=0.84 
#  Using CHEMBL364631 CHEMBL188392 CHEMBL189350 CHEMBL365209 CHEMBL363069 CHEMBL183941 CHEMBL186800 CHEMBL185854 CHEMBL187969 CHEMBL186396 CHEMBL362774 CHEMBL189136 CHEMBL183362 CHEMBL186204 CHEMBL189607 CHEMBL363037 CHEMBL360596 CHEMBL186401 CHEMBL188673 CHEMBL189512 CHEMBL365608 CHEMBL184115 CHEMBL189440 CHEMBL185914 CHEMBL186952 CHEMBL186163 CHEMBL185971 CHEMBL365046 CHEMBL188074 CHEMBL283644 CHEMBL526532 CHEMBL449636 CHEMBL459042 CHEMBL507338 CHEMBL527429 CHEMBL1195243 CHEMBL409210 CHEMBL406900 CHEMBL608550 CHEMBL557752 CHEMBL1196648 CHEMBL162790 CHEMBL263823 CHEMBL269714 CHEMBL503671 CHEMBL538944 CHEMBL553868 CHEMBL551080 CHEMBL562779 CHEMBL1196554 CHEMBL1195518 CHEMBL501407 CHEMBL507298 CHEMBL498978 CHEMBL500617 CHEMBL499700 CHEMBL1793920 CHEMBL1079126 CHEMBL266880 CHEMBL268814 CHEMBL409046 CHEMBL415777 CHEMBL414522 CHEMBL413230 CHEMBL436898 CHEMBL437607 CHEMBL1207498 CHEMBL524689 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL414770 CHEMBL412044 CHEMBL508136 CHEMBL386908 CHEMBL385985 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL415378 CHEMBL500136 CHEMBL413822 CHEMBL407705 CHEMBL386208 CHEMBL406224 CHEMBL406174 CHEMBL411198 CHEMBL413217 CHEMBL411973 CHEMBL1288711 CHEMBL1681929 CHEMBL1185421 CHEMBL1185860 CHEMBL153664 CHEMBL265312 CHEMBL384108 CHEMBL384800 CHEMBL385615 CHEMBL411971
816 . 1 7 7 0.12 c1(-C):c:c:c:c:c:1
#   query=CHEMBL1351610 num hits=100 minimum score=0.89 
#  Using CHEMBL1351610 CHEMBL1334962 CHEMBL1313647 CHEMBL1301188 CHEMBL1487972 CHEMBL1503492 CHEMBL1462333 CHEMBL1531683 CHEMBL1525865 CHEMBL1584247 CHEMBL1453792 CHEMBL1547376 CHEMBL1511682 CHEMBL371440 CHEMBL1444035 CHEMBL1462545 CHEMBL212045 CHEMBL1516948 CHEMBL1543504 CHEMBL1405549 CHEMBL1277313 CHEMBL393562 CHEMBL1599789 CHEMBL1570418 CHEMBL462690 CHEMBL1580263 CHEMBL1392551 CHEMBL1606844 CHEMBL237632 CHEMBL1322376 CHEMBL1454890 CHEMBL462261 CHEMBL1418796 CHEMBL517857 CHEMBL1374313 CHEMBL1511931 CHEMBL1576920 CHEMBL1441815 CHEMBL1536775 CHEMBL1560951 CHEMBL1514046 CHEMBL1422845 CHEMBL1547154 CHEMBL1303188 CHEMBL1868687 CHEMBL1333605 CHEMBL409315 CHEMBL1342859 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL139453 CHEMBL449636 CHEMBL459042 CHEMBL507338 CHEMBL527429 CHEMBL504478 CHEMBL507246 CHEMBL1221933 CHEMBL1269163 CHEMBL48208 CHEMBL1699108 CHEMBL49789 CHEMBL237792 CHEMBL266586 CHEMBL1586949
817 . 1 4 3 0.12 c(:c):c:c
#   query=CHEMBL1582851 num hits=10 minimum score=0.81 
#  Using CHEMBL1582851 CHEMBL1354006 CHEMBL1564819 CHEMBL1424187 CHEMBL1324050 CHEMBL1558091 CHEMBL1546436 CHEMBL1322933 CHEMBL1544279 CHEMBL1415462
818 . 1 24 26 0.26 N(-N=C-c1:c:c:c:c:c:1)-c1:n:c(-N-C-c2:c:c:c:c:c:2):n:c(-C):c:1
#   query=CHEMBL104871 num hits=100 minimum score=0.81 
#  Using CHEMBL104871 CHEMBL323294 CHEMBL320470 CHEMBL102938 CHEMBL44037 CHEMBL104025 CHEMBL104483 CHEMBL105260 CHEMBL323539 CHEMBL434209 CHEMBL104748 CHEMBL274495 CHEMBL105519 CHEMBL103029 CHEMBL104759 CHEMBL104694 CHEMBL319624 CHEMBL40321 CHEMBL105045 CHEMBL104104 CHEMBL321977 CHEMBL105370 CHEMBL322176 CHEMBL104846 CHEMBL102469 CHEMBL321284 CHEMBL104638 CHEMBL102317 CHEMBL319914 CHEMBL105726 CHEMBL70515 CHEMBL102275 CHEMBL105384 CHEMBL105899 CHEMBL104856 CHEMBL104624 CHEMBL321527 CHEMBL105425 CHEMBL105426 CHEMBL104110 CHEMBL104096 CHEMBL104670 CHEMBL73971 CHEMBL317901 CHEMBL105597 CHEMBL323375 CHEMBL104851 CHEMBL320621 CHEMBL169981 CHEMBL105208 CHEMBL320108 CHEMBL105150 CHEMBL104358 CHEMBL103059 CHEMBL307399 CHEMBL24701 CHEMBL307914 CHEMBL319629 CHEMBL104410 CHEMBL105435 CHEMBL104267 CHEMBL323363 CHEMBL586489 CHEMBL389051 CHEMBL104533 CHEMBL265098 CHEMBL420280 CHEMBL169896 CHEMBL101425 CHEMBL320464 CHEMBL420279 CHEMBL104230 CHEMBL342302 CHEMBL43454 CHEMBL41609 CHEMBL41445 CHEMBL74059 CHEMBL295866 CHEMBL290930 CHEMBL1788164 CHEMBL291075 CHEMBL105026 CHEMBL307949 CHEMBL501999 CHEMBL6676 CHEMBL1095266 CHEMBL1095594 CHEMBL1095267 CHEMBL175069 CHEMBL1253498 CHEMBL159501 CHEMBL1096899 CHEMBL1095264 CHEMBL225071 CHEMBL1099239 CHEMBL1098901 CHEMBL266509 CHEMBL301895 CHEMBL324598 CHEMBL1095593
819 . 1 24 24 0.34 N(-C(-c:c:c:c-N-C-c1:c:c:c:c(:c):c:1)=O)-C(-C-C-C=O)-C(-O)=O
#   query=CHEMBL142409 num hits=2 minimum score=0.81 
#  Using CHEMBL142409 CHEMBL142300
820 . 1 27 30 0.75 S(-c1:c:c:c(-c2:c:c:c:c:c:2-c2:n:n:n:n:2):c:c:1)-c1:n:c(-C):n:c:c:1:c:c
#   query=CHEMBL272464 num hits=2 minimum score=0.95 
#  Using CHEMBL272464 CHEMBL405881
821 . 1 27 29 0.21 S(-N-c1:c:c:c(-N(-O)=O):c:c:1-O-C-c1:c:c:c:c:c:1)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL1582429 num hits=8 minimum score=0.82 
#  Using CHEMBL1582429 CHEMBL1467143 CHEMBL1318230 CHEMBL1470885 CHEMBL1374824 CHEMBL1509016 CHEMBL1383900 CHEMBL1375510
822 . 1 23 24 0.10 S(-c1:n:n:c(-C-C-N-C(-O-C(-C)(-C)-C)=O):o:1)-C-c1:c:c:c:c:c:1
#   query=CHEMBL1869797 num hits=48 minimum score=0.80 
#  Using CHEMBL1869797 CHEMBL1472999 CHEMBL1370762 CHEMBL1454964 CHEMBL1554595 CHEMBL1453982 CHEMBL1864946 CHEMBL590675 CHEMBL1698633 CHEMBL1394415 CHEMBL1697918 CHEMBL1324700 CHEMBL1567356 CHEMBL1511345 CHEMBL1340512 CHEMBL1867750 CHEMBL1444375 CHEMBL528245 CHEMBL1518042 CHEMBL1514589 CHEMBL1519548 CHEMBL1429212 CHEMBL1514319 CHEMBL1582157 CHEMBL1555160 CHEMBL1905458 CHEMBL1562511 CHEMBL1730010 CHEMBL1447638 CHEMBL1558923 CHEMBL1520124 CHEMBL1896226 CHEMBL1369172 CHEMBL1558600 CHEMBL1357864 CHEMBL1592863 CHEMBL1526289 CHEMBL1355936 CHEMBL1720597 CHEMBL1410278 CHEMBL1516247 CHEMBL1315107 CHEMBL1531519 CHEMBL1903733 CHEMBL1904776 CHEMBL1480615 CHEMBL528612 CHEMBL1356801
823 . 1 20 21 0.41 N1(-C-C-N(-C)-C-C-1)-C(-c1:c:c:c(-O):c(-O-C):c:1)-C-N-C
#   query=CHEMBL1559367 num hits=6 minimum score=0.85 
#  Using CHEMBL1559367 CHEMBL1402200 CHEMBL1438131 CHEMBL1344708 CHEMBL1601523 CHEMBL1319946
824 . 1 22 24 0.24 S(-N-c1:n(-C):n:c(-c2:c:c:c:c:c:2):c:1)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL431051 num hits=37 minimum score=0.80 
#  Using CHEMBL431051 CHEMBL440889 CHEMBL405109 CHEMBL262860 CHEMBL411524 CHEMBL260858 CHEMBL261430 CHEMBL261083 CHEMBL259844 CHEMBL260859 CHEMBL260363 CHEMBL411918 CHEMBL262073 CHEMBL264688 CHEMBL411900 CHEMBL264687 CHEMBL408913 CHEMBL260362 CHEMBL409267 CHEMBL260498 CHEMBL260598 CHEMBL258572 CHEMBL410886 CHEMBL436741 CHEMBL410896 CHEMBL412285 CHEMBL409275 CHEMBL107342 CHEMBL428815 CHEMBL260694 CHEMBL261241 CHEMBL258776 CHEMBL407295 CHEMBL348818 CHEMBL427734 CHEMBL261029 CHEMBL407720
825 . 1 13 14 0.16 n1(:n:c:c):c:c2:c:c:c:c:c:2:n:c:1
## Total: 825/809.6s (1.0/s) Complete: 812/419.6s (1.9/s) Incomplete: 0/0.0s Fail: 13 Kill: 0
#   query=CHEMBL262792 num hits=100 minimum score=0.81 
#  Using CHEMBL262792 CHEMBL216903 CHEMBL428269 CHEMBL264464 CHEMBL291220 CHEMBL216581 CHEMBL408272 CHEMBL288120 CHEMBL405679 CHEMBL384606 CHEMBL134548 CHEMBL291048 CHEMBL263435 CHEMBL291000 CHEMBL1790988 CHEMBL263431 CHEMBL430555 CHEMBL290127 CHEMBL406209 CHEMBL290156 CHEMBL37694 CHEMBL264588 CHEMBL289471 CHEMBL266307 CHEMBL216568 CHEMBL35927 CHEMBL432288 CHEMBL135968 CHEMBL267671 CHEMBL412828 CHEMBL428007 CHEMBL266194 CHEMBL287598 CHEMBL39728 CHEMBL288556 CHEMBL217267 CHEMBL37205 CHEMBL265287 CHEMBL438013 CHEMBL39360 CHEMBL182102 CHEMBL287127 CHEMBL183059 CHEMBL135547 CHEMBL48600 CHEMBL1098965 CHEMBL429157 CHEMBL231703 CHEMBL1098964 CHEMBL289748 CHEMBL1253415 CHEMBL1098967 CHEMBL1098968 CHEMBL71913 CHEMBL267899 CHEMBL1098642 CHEMBL405482 CHEMBL360145 CHEMBL1097976 CHEMBL438320 CHEMBL239383 CHEMBL269027 CHEMBL503304 CHEMBL1790904 CHEMBL1790919 CHEMBL1790918 CHEMBL74166 CHEMBL70388 CHEMBL399747 CHEMBL89767 CHEMBL137755 CHEMBL315706 CHEMBL86467 CHEMBL66035 CHEMBL267898 CHEMBL1097648 CHEMBL1215815 CHEMBL1215819 CHEMBL1791057 CHEMBL1253393 CHEMBL439454 CHEMBL411366 CHEMBL267406 CHEMBL407497 CHEMBL1253403 CHEMBL262961 CHEMBL1253463 CHEMBL1253395 CHEMBL411367 CHEMBL390456 CHEMBL164870 CHEMBL363255 CHEMBL440612 CHEMBL405443 CHEMBL410405 CHEMBL267608 CHEMBL413728 CHEMBL1098963 CHEMBL266203 CHEMBL287789
826 . 1 18 18 0.55 N(-C(-C)=O)-C(-C)-C(-N-C(-C)-C-c1:c:c:c:c:c:1)=O
#   query=CHEMBL466859 num hits=100 minimum score=0.82 
#  Using CHEMBL466859 CHEMBL467683 CHEMBL467684 CHEMBL501356 CHEMBL468925 CHEMBL468290 CHEMBL522521 CHEMBL443334 CHEMBL513514 CHEMBL512093 CHEMBL494188 CHEMBL1085686 CHEMBL509898 CHEMBL452737 CHEMBL451110 CHEMBL505038 CHEMBL1083205 CHEMBL504991 CHEMBL449443 CHEMBL451914 CHEMBL509822 CHEMBL512236 CHEMBL453205 CHEMBL466860 CHEMBL466785 CHEMBL1084940 CHEMBL504572 CHEMBL522182 CHEMBL469123 CHEMBL469122 CHEMBL512977 CHEMBL1083204 CHEMBL494236 CHEMBL444471 CHEMBL494848 CHEMBL466050 CHEMBL1257150 CHEMBL522371 CHEMBL513869 CHEMBL503658 CHEMBL466051 CHEMBL493363 CHEMBL468289 CHEMBL1083203 CHEMBL506677 CHEMBL495024 CHEMBL1255607 CHEMBL494846 CHEMBL467281 CHEMBL466419 CHEMBL523532 CHEMBL115581 CHEMBL512102 CHEMBL468090 CHEMBL222752 CHEMBL511206 CHEMBL523685 CHEMBL376291 CHEMBL336693 CHEMBL333067 CHEMBL494189 CHEMBL503846 CHEMBL493834 CHEMBL1258538 CHEMBL1543770 CHEMBL375126 CHEMBL467250 CHEMBL243451 CHEMBL60306 CHEMBL494173 CHEMBL1770392 CHEMBL1257148 CHEMBL200493 CHEMBL1770391 CHEMBL1705277 CHEMBL512595 CHEMBL1257267 CHEMBL118596 CHEMBL1834928 CHEMBL466254 CHEMBL244711 CHEMBL522177 CHEMBL466626 CHEMBL1257861 CHEMBL593506 CHEMBL1729823 CHEMBL1698810 CHEMBL576526 CHEMBL503735 CHEMBL1258885 CHEMBL244322 CHEMBL1258202 CHEMBL1258429 CHEMBL1257386 CHEMBL504213 CHEMBL450315 CHEMBL1257739 CHEMBL1258536 CHEMBL387818 CHEMBL494190
827 . 1 18 20 0.57 N1(-c2:c:c:c:c:c:2-C(-C-1=O)=O)-C-c1:c:c:c:c:c:1
#   query=CHEMBL452642 num hits=100 minimum score=0.82 
#  Using CHEMBL452642 CHEMBL483952 CHEMBL501213 CHEMBL525428 CHEMBL499905 CHEMBL524677 CHEMBL526567 CHEMBL524726 CHEMBL506243 CHEMBL525641 CHEMBL502558 CHEMBL526385 CHEMBL507280 CHEMBL524915 CHEMBL506503 CHEMBL449262 CHEMBL525434 CHEMBL505719 CHEMBL487139 CHEMBL504926 CHEMBL524912 CHEMBL507022 CHEMBL449253 CHEMBL499633 CHEMBL500691 CHEMBL498806 CHEMBL503326 CHEMBL520816 CHEMBL484617 CHEMBL497738 CHEMBL523616 CHEMBL503835 CHEMBL501219 CHEMBL504122 CHEMBL496859 CHEMBL498054 CHEMBL525730 CHEMBL497904 CHEMBL520548 CHEMBL474874 CHEMBL477156 CHEMBL414258 CHEMBL439249 CHEMBL402577 CHEMBL520686 CHEMBL506485 CHEMBL521238 CHEMBL1727571 CHEMBL1512369 CHEMBL475071 CHEMBL268221 CHEMBL477157 CHEMBL607342 CHEMBL479251 CHEMBL27024 CHEMBL282565 CHEMBL416192 CHEMBL510163 CHEMBL478889 CHEMBL26708 CHEMBL27927 CHEMBL28116 CHEMBL27488 CHEMBL54633 CHEMBL59475 CHEMBL282107 CHEMBL282518 CHEMBL446399 CHEMBL280649 CHEMBL166770 CHEMBL167743 CHEMBL330751 CHEMBL411568 CHEMBL347957 CHEMBL1195243 CHEMBL608550 CHEMBL1711419 CHEMBL359148 CHEMBL373146 CHEMBL609744 CHEMBL1397503 CHEMBL1709135 CHEMBL1734480 CHEMBL26648 CHEMBL277291 CHEMBL291679 CHEMBL300071 CHEMBL334715 CHEMBL440800 CHEMBL1163210 CHEMBL268814 CHEMBL409046 CHEMBL413230 CHEMBL454044 CHEMBL468719 CHEMBL524689 CHEMBL1165669 CHEMBL508136 CHEMBL385985 CHEMBL500136
828 . 1 6 5 0.13 c(-C)(:c):c:c:c
#   query=CHEMBL1321345 num hits=2 minimum score=0.85 
#  Using CHEMBL1321345 CHEMBL1358973
829 . 1 25 27 0.24 O=C(-N-c1:c:c:c:c:c:1)-N-c1:c:c:c(-C-N2-C-C-N(-C-C)-C-C-2):c:c:1
#   query=CHEMBL385632 num hits=20 minimum score=0.80 
#  Using CHEMBL385632 CHEMBL218024 CHEMBL386506 CHEMBL221707 CHEMBL217930 CHEMBL220496 CHEMBL384685 CHEMBL446283 CHEMBL219536 CHEMBL456756 CHEMBL515663 CHEMBL456755 CHEMBL449096 CHEMBL218007 CHEMBL436303 CHEMBL457001 CHEMBL374695 CHEMBL374890 CHEMBL220760 CHEMBL455912
830 . 1 23 24 0.26 O=C(-N-C-C-c1:c:c:c:c:c:1)-c1:c:n:c(-C#N):n:c:1-N-C-C-C
#   query=CHEMBL216480 num hits=8 minimum score=0.83 
#  Using CHEMBL216480 CHEMBL219296 CHEMBL373823 CHEMBL219438 CHEMBL216665 CHEMBL183488 CHEMBL376222 CHEMBL219460
831 . 1 12 13 0.05 n1:c:c(-C-C-C):c2:c:c:c:c:c:1:2
#   query=CHEMBL1171244 num hits=21 minimum score=0.80 
#  Using CHEMBL1171244 CHEMBL1169601 CHEMBL1172856 CHEMBL1170079 CHEMBL1170270 CHEMBL147259 CHEMBL1169884 CHEMBL1172588 CHEMBL1171277 CHEMBL1169878 CHEMBL146939 CHEMBL1171242 CHEMBL1169699 CHEMBL147429 CHEMBL145817 CHEMBL1170269 CHEMBL1170267 CHEMBL356723 CHEMBL1852236 CHEMBL1802186 CHEMBL1171278
832 . 1 18 19 0.14 O1-C(-C-O)-C(-O)-C(-O)-C(-O)-C-1-O-c1:c:c:c:c:c:1
#   query=CHEMBL1835327 num hits=18 minimum score=0.80 
#  Using CHEMBL1835327 CHEMBL570703 CHEMBL1613207 CHEMBL577099 CHEMBL1835326 CHEMBL227562 CHEMBL572233 CHEMBL1783714 CHEMBL1835228 CHEMBL570731 CHEMBL1835229 CHEMBL1760710 CHEMBL1783715 CHEMBL1760706 CHEMBL1801021 CHEMBL1302647 CHEMBL71271 CHEMBL1835230
833 . 1 17 19 0.26 o1:c(:c(-c2:c:c:c:c:c:2):c:c2:c:c:c:c:c:1:2)=O
#   query=CHEMBL226633 num hits=100 minimum score=0.87 
#  Using CHEMBL226633 CHEMBL226757 CHEMBL387923 CHEMBL374398 CHEMBL227165 CHEMBL388146 CHEMBL389708 CHEMBL388585 CHEMBL387648 CHEMBL388586 CHEMBL440431 CHEMBL229621 CHEMBL415004 CHEMBL226634 CHEMBL181494 CHEMBL223390 CHEMBL229103 CHEMBL268661 CHEMBL226566 CHEMBL268659 CHEMBL444664 CHEMBL229656 CHEMBL389493 CHEMBL226537 CHEMBL184466 CHEMBL229655 CHEMBL360598 CHEMBL316259 CHEMBL1213704 CHEMBL1213700 CHEMBL450923 CHEMBL226635 CHEMBL1256078 CHEMBL472833 CHEMBL1214623 CHEMBL1213697 CHEMBL270923 CHEMBL361579 CHEMBL268579 CHEMBL501043 CHEMBL1256058 CHEMBL98935 CHEMBL415221 CHEMBL1213702 CHEMBL26545 CHEMBL1214626 CHEMBL1214627 CHEMBL433993 CHEMBL500703 CHEMBL1256059 CHEMBL275710 CHEMBL389262 CHEMBL227523 CHEMBL429380 CHEMBL389943 CHEMBL407481 CHEMBL59780 CHEMBL334186 CHEMBL339191 CHEMBL268660 CHEMBL1256060 CHEMBL8720 CHEMBL135216 CHEMBL1213703 CHEMBL1213699 CHEMBL173049 CHEMBL132816 CHEMBL364119 CHEMBL1256090 CHEMBL228064 CHEMBL389171 CHEMBL438661 CHEMBL415636 CHEMBL436795 CHEMBL429701 CHEMBL228065 CHEMBL1275872 CHEMBL1162069 CHEMBL365825 CHEMBL589515 CHEMBL361578 CHEMBL1775066 CHEMBL1775059 CHEMBL1213701 CHEMBL387863 CHEMBL227756 CHEMBL415637 CHEMBL1775060 CHEMBL174026 CHEMBL1256089 CHEMBL421062 CHEMBL274960 CHEMBL602650 CHEMBL333178 CHEMBL499371 CHEMBL1256068 CHEMBL222298 CHEMBL222299 CHEMBL222293 CHEMBL435138
834 . 1 19 20 0.69 O=C(-N-C(-C=O)-C-c1:c2:c:c:c:c:c:2:n:c:1)-C(-N)-C
#   query=CHEMBL1731817 num hits=7 minimum score=0.82 
#  Using CHEMBL1731817 CHEMBL1426315 CHEMBL1602968 CHEMBL1884580 CHEMBL1735341 CHEMBL1598989 CHEMBL1722022
835 . 1 20 21 0.11 S(-N-c1:c:c:c:c:c:1)(-c1:c:c:c:c(-N-C(-C)=O):c:1)(=O)=O
#   query=CHEMBL1607492 num hits=100 minimum score=0.85 
#  Using CHEMBL1607492 CHEMBL1325448 CHEMBL1357241 CHEMBL1873694 CHEMBL1474659 CHEMBL1396538 CHEMBL1395102 CHEMBL1437264 CHEMBL1406308 CHEMBL1901232 CHEMBL1571830 CHEMBL1402785 CHEMBL1474805 CHEMBL1736175 CHEMBL1397346 CHEMBL1702453 CHEMBL1899910 CHEMBL1343997 CHEMBL1416314 CHEMBL1411152 CHEMBL1590796 CHEMBL1592648 CHEMBL1511975 CHEMBL1593914 CHEMBL1556841 CHEMBL1514089 CHEMBL1439309 CHEMBL1591478 CHEMBL1552734 CHEMBL1528435 CHEMBL1903597 CHEMBL1872390 CHEMBL1551812 CHEMBL1570399 CHEMBL1449609 CHEMBL1318073 CHEMBL1318680 CHEMBL1437558 CHEMBL1514870 CHEMBL1558173 CHEMBL1894402 CHEMBL1554262 CHEMBL1388178 CHEMBL1335858 CHEMBL1302582 CHEMBL1419853 CHEMBL1338821 CHEMBL1351251 CHEMBL479913 CHEMBL1195243 CHEMBL608550 CHEMBL503671 CHEMBL498978 CHEMBL268814 CHEMBL409046 CHEMBL413230 CHEMBL524689 CHEMBL438542 CHEMBL508136 CHEMBL385985 CHEMBL500136 CHEMBL411973 CHEMBL1288711 CHEMBL1185421 CHEMBL153664 CHEMBL265312 CHEMBL384108 CHEMBL436308 CHEMBL449226 CHEMBL508944 CHEMBL510266 CHEMBL525573 CHEMBL526532 CHEMBL538135 CHEMBL553869 CHEMBL1187864 CHEMBL1187447 CHEMBL449190 CHEMBL454043 CHEMBL413675 CHEMBL1185881 CHEMBL505688 CHEMBL502900 CHEMBL299922 CHEMBL455251 CHEMBL505964 CHEMBL502757 CHEMBL504496 CHEMBL505510 CHEMBL442722 CHEMBL507238 CHEMBL1269232 CHEMBL1269237 CHEMBL384283 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895
836 . 1 5 4 0.11 c(-C):c:c:c
#   query=CHEMBL1898244 num hits=8 minimum score=0.81 
#  Using CHEMBL1898244 CHEMBL1567782 CHEMBL1885994 CHEMBL1427190 CHEMBL1383868 CHEMBL1578532 CHEMBL1873766 CHEMBL1517853
837 . 1 22 23 0.08 S1-C-C(-N(-C-C-N-C(-C-O-C(-c2:c:c:c:c:c:2)=O)=O)-C-1=O)=O
#   query=CHEMBL135964 num hits=4 minimum score=0.80 
#  Using CHEMBL135964 CHEMBL1400834 CHEMBL1374811 CHEMBL1431523
838 . 1 14 15 0.04 n1(-C-C-C):c(:c2:c:c:c:c:c:2:n:c:1)=O
#   query=CHEMBL62237 num hits=29 minimum score=0.80 
#  Using CHEMBL62237 CHEMBL59348 CHEMBL61750 CHEMBL68096 CHEMBL58238 CHEMBL16699 CHEMBL62013 CHEMBL291741 CHEMBL68443 CHEMBL418498 CHEMBL67592 CHEMBL304910 CHEMBL19954 CHEMBL355653 CHEMBL61890 CHEMBL59414 CHEMBL68332 CHEMBL477756 CHEMBL32580 CHEMBL281917 CHEMBL67694 CHEMBL26559 CHEMBL101768 CHEMBL363332 CHEMBL16756 CHEMBL68107 CHEMBL280996 CHEMBL1179081 CHEMBL357631
839 . 1 15 16 0.32 n1:c2:c:c:c:c:c:2:c:c:1:c(-C):c:c:c-C
#   query=CHEMBL135555 num hits=6 minimum score=0.85 
#  Using CHEMBL135555 CHEMBL139414 CHEMBL136453 CHEMBL341968 CHEMBL347108 CHEMBL356013
840 . 1 15 16 0.14 O(-c1:c:c:c:c:c:1)-c1:c:c(-Br):c:c:c:1-O
#   query=CHEMBL1596420 num hits=33 minimum score=0.80 
#  Using CHEMBL1596420 CHEMBL1866934 CHEMBL1515414 CHEMBL1705189 CHEMBL1356058 CHEMBL1403872 CHEMBL1397282 CHEMBL1714119 CHEMBL1436893 CHEMBL1551747 CHEMBL1368716 CHEMBL1414250 CHEMBL1593668 CHEMBL1703174 CHEMBL1711597 CHEMBL1513590 CHEMBL1590102 CHEMBL1417768 CHEMBL1713661 CHEMBL1590244 CHEMBL1483258 CHEMBL1718443 CHEMBL1712890 CHEMBL1515477 CHEMBL1735402 CHEMBL1411534 CHEMBL1592993 CHEMBL1437235 CHEMBL1551384 CHEMBL1314195 CHEMBL1705715 CHEMBL1564615 CHEMBL1355430
841 . 1 25 26 0.38 N1(-N-c2:c:c(-O-c(:c):c:c:c):c(-N(-O)=O):c:c:2-N(-O)=O)-C-C-C-C-C-1
#   query=CHEMBL1319872 num hits=19 minimum score=0.81 
#  Using CHEMBL1319872 CHEMBL1598703 CHEMBL1473829 CHEMBL1553701 CHEMBL1601437 CHEMBL1728398 CHEMBL1519223 CHEMBL1718521 CHEMBL1316933 CHEMBL1553500 CHEMBL1566581 CHEMBL1316728 CHEMBL533339 CHEMBL1484148 CHEMBL1591192 CHEMBL1437595 CHEMBL548610 CHEMBL1483463 CHEMBL1378910
842 . 1 15 16 0.12 O=C(-N-c1:c:c:c:c:c:1-n1:n:c:n:c:1)-C
#   query=CHEMBL1451598 num hits=9 minimum score=0.92 
#  Using CHEMBL1451598 CHEMBL1890013 CHEMBL1583521 CHEMBL1389314 CHEMBL1904606 CHEMBL1500988 CHEMBL1467111 CHEMBL1533069 CHEMBL1352151
843 . 1 19 21 0.29 O=C(-N-c1:c:c:c:c:c:1)-C1-n2:n:c:n:c:2-N-C(-C-1)=O
#   query=CHEMBL1582545 num hits=2 minimum score=0.88 
#  Using CHEMBL1582545 CHEMBL1375511
844 . 1 15 16 0.03 O(-c1:c:c:c:c(-Cl):c:1)-C-C-n1:c:c:n:c:1
#   query=CHEMBL62246 num hits=100 minimum score=0.82 
#  Using CHEMBL62246 CHEMBL58674 CHEMBL293983 CHEMBL60526 CHEMBL300563 CHEMBL301660 CHEMBL294455 CHEMBL58276 CHEMBL148751 CHEMBL134280 CHEMBL384052 CHEMBL147510 CHEMBL314411 CHEMBL283700 CHEMBL283493 CHEMBL21253 CHEMBL406141 CHEMBL26545 CHEMBL151361 CHEMBL29574 CHEMBL287190 CHEMBL147058 CHEMBL284812 CHEMBL146155 CHEMBL29922 CHEMBL149091 CHEMBL315658 CHEMBL316092 CHEMBL87252 CHEMBL134043 CHEMBL323450 CHEMBL85341 CHEMBL274509 CHEMBL86737 CHEMBL87724 CHEMBL326982 CHEMBL87243 CHEMBL428103 CHEMBL29706 CHEMBL265735 CHEMBL29803 CHEMBL216933 CHEMBL1791083 CHEMBL313122 CHEMBL314239 CHEMBL327523 CHEMBL147908 CHEMBL313056 CHEMBL412065 CHEMBL315047 CHEMBL263024 CHEMBL444274 CHEMBL431874 CHEMBL262166 CHEMBL87188 CHEMBL385573 CHEMBL150719 CHEMBL347948 CHEMBL227165 CHEMBL146866 CHEMBL319537 CHEMBL1240740 CHEMBL30231 CHEMBL414082 CHEMBL413179 CHEMBL327590 CHEMBL433893 CHEMBL431900 CHEMBL1240742 CHEMBL1240736 CHEMBL1240738 CHEMBL1793926 CHEMBL411572 CHEMBL109800 CHEMBL1793933 CHEMBL329946 CHEMBL1793927 CHEMBL94983 CHEMBL313382 CHEMBL94689 CHEMBL1171330 CHEMBL262229 CHEMBL1793931 CHEMBL1096649 CHEMBL468769 CHEMBL385492 CHEMBL355836 CHEMBL1793934 CHEMBL26675 CHEMBL86703 CHEMBL97431 CHEMBL319660 CHEMBL323331 CHEMBL313760 CHEMBL439435 CHEMBL265116 CHEMBL94907 CHEMBL1788127 CHEMBL386181 CHEMBL411797
845 . 1 16 17 0.46 N(-C=O)-C(-C=O)-C-c1:c2:c:c:c:c:c:2:n:c:1
#   query=CHEMBL1336365 num hits=100 minimum score=0.89 
#  Using CHEMBL1336365 CHEMBL1354564 CHEMBL1326369 CHEMBL1403829 CHEMBL1605974 CHEMBL1405163 CHEMBL1417736 CHEMBL1591297 CHEMBL1736943 CHEMBL1412549 CHEMBL1449364 CHEMBL1570818 CHEMBL1338385 CHEMBL1331483 CHEMBL1455856 CHEMBL1453829 CHEMBL1399693 CHEMBL1531959 CHEMBL1333511 CHEMBL1426586 CHEMBL1451808 CHEMBL1352939 CHEMBL1388584 CHEMBL1604590 CHEMBL1566147 CHEMBL1327622 CHEMBL1413081 CHEMBL1605182 CHEMBL1498282 CHEMBL1411525 CHEMBL1481190 CHEMBL1724474 CHEMBL1597951 CHEMBL1446250 CHEMBL1519271 CHEMBL1378054 CHEMBL1449402 CHEMBL1541051 CHEMBL1366401 CHEMBL1380236 CHEMBL1433819 CHEMBL1446254 CHEMBL1518249 CHEMBL1500377 CHEMBL1604405 CHEMBL1471275 CHEMBL1482849 CHEMBL1543505 CHEMBL1328846 CHEMBL1374730 CHEMBL1313345 CHEMBL1321532 CHEMBL1319868 CHEMBL1404290 CHEMBL1478383 CHEMBL1476025 CHEMBL1336923 CHEMBL1391601 CHEMBL1390145 CHEMBL1539978 CHEMBL1451882 CHEMBL1387648 CHEMBL1474395 CHEMBL1351033 CHEMBL1604403 CHEMBL1537429 CHEMBL1561833 CHEMBL1466248 CHEMBL1596695 CHEMBL1376198 CHEMBL1486160 CHEMBL1544055 CHEMBL1732848 CHEMBL1437873 CHEMBL1564499 CHEMBL1608061 CHEMBL1601256 CHEMBL1394511 CHEMBL1350552 CHEMBL1476819 CHEMBL1568303 CHEMBL1415209 CHEMBL1605298 CHEMBL1382085 CHEMBL1566896 CHEMBL1350824 CHEMBL1340781 CHEMBL1373035 CHEMBL580846 CHEMBL1608236 CHEMBL1577031 CHEMBL1396243 CHEMBL1477795 CHEMBL1528852 CHEMBL1446565 CHEMBL1403824 CHEMBL1355240 CHEMBL1448306 CHEMBL1447942 CHEMBL1395484
846 . 1 16 17 0.39 N1(-C)-c2:c:c:c:c:c:2-C(-O)(-C-C(-C)=O)-C-1=O
#   query=CHEMBL244548 num hits=100 minimum score=0.96 
#  Using CHEMBL244548 CHEMBL230317 CHEMBL244760 CHEMBL230422 CHEMBL383462 CHEMBL388035 CHEMBL230318 CHEMBL209637 CHEMBL211654 CHEMBL388036 CHEMBL231054 CHEMBL330754 CHEMBL388941 CHEMBL124294 CHEMBL230946 CHEMBL230531 CHEMBL230212 CHEMBL203582 CHEMBL230948 CHEMBL244547 CHEMBL267477 CHEMBL445659 CHEMBL487924 CHEMBL211843 CHEMBL230850 CHEMBL1822038 CHEMBL230214 CHEMBL244761 CHEMBL230423 CHEMBL242216 CHEMBL244759 CHEMBL230319 CHEMBL390008 CHEMBL397262 CHEMBL378099 CHEMBL268551 CHEMBL241999 CHEMBL122680 CHEMBL121577 CHEMBL333573 CHEMBL151795 CHEMBL331423 CHEMBL126159 CHEMBL537872 CHEMBL1183941 CHEMBL421796 CHEMBL421238 CHEMBL487722 CHEMBL157005 CHEMBL216462 CHEMBL123386 CHEMBL1630841 CHEMBL397466 CHEMBL152615 CHEMBL125020 CHEMBL213517 CHEMBL348077 CHEMBL214995 CHEMBL214485 CHEMBL346475 CHEMBL154599 CHEMBL537685 CHEMBL535168 CHEMBL153697 CHEMBL535390 CHEMBL539104 CHEMBL242196 CHEMBL217241 CHEMBL536780 CHEMBL1161349 CHEMBL331977 CHEMBL244982 CHEMBL125215 CHEMBL342813 CHEMBL242855 CHEMBL244977 CHEMBL230742 CHEMBL537462 CHEMBL395303 CHEMBL556190 CHEMBL342937 CHEMBL187631 CHEMBL483088 CHEMBL241980 CHEMBL242857 CHEMBL120928 CHEMBL140678 CHEMBL331708 CHEMBL141212 CHEMBL230421 CHEMBL157061 CHEMBL356262 CHEMBL242197 CHEMBL483896 CHEMBL152835 CHEMBL1181033 CHEMBL1762018 CHEMBL557541 CHEMBL385271 CHEMBL519582
847 . 1 21 24 3.93 n1(-C-C):c(:c2:c:c:c:c:c:2:c2-C(-c3:c:c:c:c:c:3-c:1:2)=O)=O
#   query=CHEMBL1611465 num hits=26 minimum score=0.80 
#  Using CHEMBL1611465 CHEMBL1892950 CHEMBL1417323 CHEMBL1707360 CHEMBL1398186 CHEMBL1730091 CHEMBL1415993 CHEMBL1518061 CHEMBL1728318 CHEMBL1706965 CHEMBL1453973 CHEMBL1729077 CHEMBL1699627 CHEMBL1315762 CHEMBL1883974 CHEMBL1525036 CHEMBL1726982 CHEMBL1880203 CHEMBL1735600 CHEMBL1363822 CHEMBL1708593 CHEMBL1396187 CHEMBL1324499 CHEMBL1709728 CHEMBL1899371 CHEMBL1554831
848 . 1 14 14 0.07 S(-N(-C)-C-C)(-c1:c:c:c(-S):n:c:1)(=O)=O
#   query=CHEMBL390404 num hits=100 minimum score=0.93 
#  Using CHEMBL231268 CHEMBL390404 CHEMBL58501 CHEMBL108868 CHEMBL231369 CHEMBL231367 CHEMBL231464 CHEMBL252742 CHEMBL57367 CHEMBL1683648 CHEMBL398905 CHEMBL138917 CHEMBL434351 CHEMBL252949 CHEMBL325389 CHEMBL252947 CHEMBL1683645 CHEMBL336670 CHEMBL252536 CHEMBL19847 CHEMBL231368 CHEMBL199561 CHEMBL71401 CHEMBL317086 CHEMBL337094 CHEMBL124194 CHEMBL67464 CHEMBL357095 CHEMBL153470 CHEMBL41721 CHEMBL371167 CHEMBL276083 CHEMBL46518 CHEMBL337536 CHEMBL252743 CHEMBL159872 CHEMBL423422 CHEMBL514906 CHEMBL372866 CHEMBL114082 CHEMBL150282 CHEMBL75330 CHEMBL1683647 CHEMBL38765 CHEMBL159748 CHEMBL136120 CHEMBL73060 CHEMBL338484 CHEMBL102270 CHEMBL350624 CHEMBL74662 CHEMBL205888 CHEMBL59540 CHEMBL111099 CHEMBL42977 CHEMBL206859 CHEMBL344455 CHEMBL161073 CHEMBL480107 CHEMBL159361 CHEMBL389118 CHEMBL57723 CHEMBL159448 CHEMBL1683650 CHEMBL231565 CHEMBL159524 CHEMBL231466 CHEMBL441100 CHEMBL159534 CHEMBL351679 CHEMBL162079 CHEMBL159662 CHEMBL153599 CHEMBL162746 CHEMBL344623 CHEMBL149634 CHEMBL159622 CHEMBL160100 CHEMBL159862 CHEMBL163430 CHEMBL371214 CHEMBL161273 CHEMBL159863 CHEMBL161247 CHEMBL19691 CHEMBL492012 CHEMBL159309 CHEMBL153971 CHEMBL439647 CHEMBL239840 CHEMBL112438 CHEMBL159564 CHEMBL160099 CHEMBL1277685 CHEMBL159289 CHEMBL345980 CHEMBL138772 CHEMBL330793 CHEMBL231465 CHEMBL555413
849 . 1 19 21 3.09 O1-c2:c:c(-C-C):c:c:c:2-C2-C-C(-C)=C-C-C-2-C-1(-C)-C
#   query=CHEMBL309249 num hits=100 minimum score=0.86 
#  Using CHEMBL309249 CHEMBL310812 CHEMBL310983 CHEMBL82191 CHEMBL309971 CHEMBL310614 CHEMBL419477 CHEMBL309939 CHEMBL81291 CHEMBL311775 CHEMBL81596 CHEMBL78540 CHEMBL310074 CHEMBL311303 CHEMBL309653 CHEMBL78902 CHEMBL81292 CHEMBL309383 CHEMBL82712 CHEMBL78460 CHEMBL78352 CHEMBL81186 CHEMBL310371 CHEMBL78868 CHEMBL78782 CHEMBL311984 CHEMBL430811 CHEMBL311779 CHEMBL310774 CHEMBL78591 CHEMBL421508 CHEMBL312508 CHEMBL312458 CHEMBL81704 CHEMBL292619 CHEMBL330340 CHEMBL311335 CHEMBL56511 CHEMBL278045 CHEMBL93700 CHEMBL349783 CHEMBL91136 CHEMBL313632 CHEMBL157978 CHEMBL347919 CHEMBL348167 CHEMBL91031 CHEMBL348393 CHEMBL154705 CHEMBL91030 CHEMBL90580 CHEMBL90637 CHEMBL156498 CHEMBL309494 CHEMBL91109 CHEMBL91877 CHEMBL88608 CHEMBL312263 CHEMBL93790 CHEMBL94107 CHEMBL92200 CHEMBL90995 CHEMBL330525 CHEMBL1185421 CHEMBL265312 CHEMBL384108 CHEMBL449226 CHEMBL508944 CHEMBL510266 CHEMBL525573 CHEMBL538135 CHEMBL553869 CHEMBL1187864 CHEMBL1187447 CHEMBL449190 CHEMBL454043 CHEMBL413675 CHEMBL1185881 CHEMBL502900 CHEMBL299922 CHEMBL455251 CHEMBL505964 CHEMBL502757 CHEMBL1269232 CHEMBL1269237 CHEMBL90198 CHEMBL1187863 CHEMBL1187512 CHEMBL292396 CHEMBL498890 CHEMBL499474 CHEMBL1187552 CHEMBL1195243 CHEMBL1187355 CHEMBL608550 CHEMBL1360944 CHEMBL1610129 CHEMBL503541 CHEMBL504168 CHEMBL557752
850 . 1 10 10 0.17 O-C-C-C-c1:c:c:c:c:c:1
## Total: 850/822.3s (1.0/s) Complete: 837/432.3s (1.9/s) Incomplete: 0/0.0s Fail: 13 Kill: 0
#   query=CHEMBL610741 num hits=18 minimum score=0.80 
#  Using CHEMBL610741 CHEMBL1308122 CHEMBL595715 CHEMBL594524 CHEMBL593839 CHEMBL609863 CHEMBL1098646 CHEMBL608991 CHEMBL594052 CHEMBL607691 CHEMBL609861 CHEMBL610463 CHEMBL594140 CHEMBL611340 CHEMBL1482690 CHEMBL1305630 CHEMBL594074 CHEMBL594505
851 . 1 17 18 0.09 s1:c:c:n:c:1-N-C(-C(-c1:c:c:c:c:c:1)-C-C)=O
#   query=CHEMBL555272 num hits=100 minimum score=0.89 
#  Using CHEMBL555272 CHEMBL552993 CHEMBL553640 CHEMBL555273 CHEMBL553246 CHEMBL538941 CHEMBL584417 CHEMBL584876 CHEMBL605620 CHEMBL603170 CHEMBL584863 CHEMBL584231 CHEMBL599875 CHEMBL599872 CHEMBL605826 CHEMBL599874 CHEMBL605613 CHEMBL600075 CHEMBL605825 CHEMBL599873 CHEMBL589395 CHEMBL584634 CHEMBL539641 CHEMBL584644 CHEMBL584577 CHEMBL603168 CHEMBL602119 CHEMBL556318 CHEMBL602559 CHEMBL600077 CHEMBL591604 CHEMBL591548 CHEMBL603169 CHEMBL591667 CHEMBL591648 CHEMBL601195 CHEMBL573911 CHEMBL573910 CHEMBL603171 CHEMBL258734 CHEMBL574134 CHEMBL1627114 CHEMBL573912 CHEMBL600076 CHEMBL591668 CHEMBL584578 CHEMBL1197757 CHEMBL1288446 CHEMBL1288449 CHEMBL1762086 CHEMBL1288514 CHEMBL1288450 CHEMBL1288513 CHEMBL1288448 CHEMBL1288447 CHEMBL1288451 CHEMBL584584 CHEMBL1288452 CHEMBL1288515 CHEMBL1288512 CHEMBL1288511 CHEMBL1697757 CHEMBL1868687 CHEMBL1628226 CHEMBL1376757 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933
852 . 1 5 4 0.12 C(-C-C)-C-C
#   query=CHEMBL1353829 num hits=100 minimum score=0.84 
#  Using CHEMBL1353829 CHEMBL1386280 CHEMBL1496273 CHEMBL1503945 CHEMBL1700789 CHEMBL1724158 CHEMBL1906253 CHEMBL1901327 CHEMBL407287 CHEMBL1207455 CHEMBL1709839 CHEMBL268814 CHEMBL409046 CHEMBL413230 CHEMBL385985 CHEMBL411973 CHEMBL1185860 CHEMBL1437761 CHEMBL478889 CHEMBL27024 CHEMBL282565 CHEMBL416192 CHEMBL384283 CHEMBL515956 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL292396 CHEMBL449636 CHEMBL452819 CHEMBL459041 CHEMBL459042 CHEMBL507338 CHEMBL527429 CHEMBL1077165 CHEMBL1195243 CHEMBL608550 CHEMBL373146 CHEMBL453077 CHEMBL455592 CHEMBL488505 CHEMBL503671 CHEMBL602443 CHEMBL602444 CHEMBL609744 CHEMBL498978 CHEMBL1358491 CHEMBL1397503 CHEMBL1436766 CHEMBL1552257 CHEMBL1592543 CHEMBL1719562 CHEMBL1722017 CHEMBL1709135 CHEMBL1731136 CHEMBL1733813 CHEMBL1734480 CHEMBL26648 CHEMBL277291 CHEMBL291679 CHEMBL300071 CHEMBL607341 CHEMBL385316 CHEMBL410574 CHEMBL1734427 CHEMBL237139
853 . 1 5 4 0.09 c(-C)(:c):c:c
#   query=CHEMBL282268 num hits=16 minimum score=0.80 
#  Using CHEMBL282268 CHEMBL277233 CHEMBL22264 CHEMBL278766 CHEMBL282023 CHEMBL278997 CHEMBL282937 CHEMBL25329 CHEMBL22289 CHEMBL22997 CHEMBL276979 CHEMBL22402 CHEMBL280386 CHEMBL22368 CHEMBL25100 CHEMBL22995
854 . 1 18 20 0.28 n1(-C-c2:c:c:c:c:c:2):c2:c:c(-Cl):c(-Cl):c:c:2:n:c:1
#   query=CHEMBL1901637 num hits=9 minimum score=0.82 
#  Using CHEMBL1901637 CHEMBL1486664 CHEMBL1899632 CHEMBL1437223 CHEMBL1876204 CHEMBL1327756 CHEMBL1535891 CHEMBL1553832 CHEMBL1453698
855 . 1 24 25 0.24 N(-C-C)-C(-c1:c:c:c(-O-C-C(-N-c2:c:c:c:c:c:2)=O):c(-O-C):c:1)=O
#   query=CHEMBL1374892 num hits=17 minimum score=0.80 
#  Using CHEMBL1374892 CHEMBL1708561 CHEMBL1344403 CHEMBL1547630 CHEMBL1573772 CHEMBL1406375 CHEMBL1470246 CHEMBL1555804 CHEMBL1372079 CHEMBL1487286 CHEMBL1306321 CHEMBL1414307 CHEMBL1309277 CHEMBL1520910 CHEMBL1320586 CHEMBL1458966 CHEMBL477232
856 . 1 18 19 0.12 N(-S(-c1:c:c:c:c:c:1-O-C)(=O)=O)-c1:c:c:c:c:c:1
#   query=CHEMBL1445954 num hits=2 minimum score=0.92 
#  Using CHEMBL1445954 CHEMBL1390717
857 . 1 23 24 0.22 N(-O)(-c1:n:c:c:c:c:1-O-c1:c:c:c(-C(-F)(-F)-F):c:c:1-N(-O)=O)=O
#   query=CHEMBL1582603 num hits=5 minimum score=0.80 
#  Using CHEMBL1582603 CHEMBL1336225 CHEMBL448950 CHEMBL1432125 CHEMBL1401810
858 . 1 21 22 0.05 N(-N=C-c1:c:c:c:c:c:1)-C(-C-N-C(-c1:c:c:c:c:c:1)=O)=O
#   query=CHEMBL42805 num hits=10 minimum score=0.83 
#  Using CHEMBL42805 CHEMBL295084 CHEMBL417710 CHEMBL41180 CHEMBL42694 CHEMBL297310 CHEMBL41291 CHEMBL43800 CHEMBL289167 CHEMBL40193
859 . 1 16 17 0.22 n1:c2:c:c:c:n:c:2:c(-O):c(-c(:c):c:c):c:1-O
#   query=CHEMBL1213456 num hits=100 minimum score=0.93 
#  Using CHEMBL1213456 CHEMBL1213283 CHEMBL420897 CHEMBL333859 CHEMBL230704 CHEMBL387838 CHEMBL230811 CHEMBL230703 CHEMBL390854 CHEMBL80587 CHEMBL595110 CHEMBL15129 CHEMBL390983 CHEMBL331987 CHEMBL603218 CHEMBL15170 CHEMBL1210954 CHEMBL142913 CHEMBL1212948 CHEMBL141514 CHEMBL31 CHEMBL418169 CHEMBL15426 CHEMBL1200735 CHEMBL1276635 CHEMBL138046 CHEMBL15372 CHEMBL79077 CHEMBL15028 CHEMBL172043 CHEMBL76485 CHEMBL123545 CHEMBL230600 CHEMBL1818705 CHEMBL278184 CHEMBL171343 CHEMBL556360 CHEMBL387837 CHEMBL1818704 CHEMBL575821 CHEMBL559219 CHEMBL15357 CHEMBL343113 CHEMBL1818724 CHEMBL395556 CHEMBL15532 CHEMBL141666 CHEMBL14990 CHEMBL390003 CHEMBL1818719 CHEMBL1818711 CHEMBL410535 CHEMBL14937 CHEMBL142286 CHEMBL553777 CHEMBL15171 CHEMBL1818720 CHEMBL275395 CHEMBL1818710 CHEMBL309434 CHEMBL1818722 CHEMBL1818721 CHEMBL1818712 CHEMBL1818718 CHEMBL95297 CHEMBL15071 CHEMBL222658 CHEMBL275216 CHEMBL258788 CHEMBL1818713 CHEMBL1818714 CHEMBL347723 CHEMBL279381 CHEMBL102442 CHEMBL15738 CHEMBL1818707 CHEMBL1818706 CHEMBL1669363 CHEMBL358001 CHEMBL148724 CHEMBL1818715 CHEMBL1818708 CHEMBL1576581 CHEMBL15465 CHEMBL104989 CHEMBL323364 CHEMBL316991 CHEMBL1818709 CHEMBL1669364 CHEMBL105639 CHEMBL428359 CHEMBL595361 CHEMBL1778384 CHEMBL1818723 CHEMBL317853 CHEMBL147070 CHEMBL138421 CHEMBL1818717 CHEMBL106279 CHEMBL539794
860 . 1 23 24 2.52 N(-c1:c:c:c2:c(:c(-C(-O)=O):c:n(-C-C):c:2:c:1-O-C)=O)(-C-C)-C-C
#   query=CHEMBL384402 num hits=100 minimum score=0.80 
#  Using CHEMBL384402 CHEMBL217074 CHEMBL385652 CHEMBL385608 CHEMBL215877 CHEMBL214844 CHEMBL214903 CHEMBL214599 CHEMBL385384 CHEMBL384953 CHEMBL214804 CHEMBL215574 CHEMBL384847 CHEMBL215575 CHEMBL215255 CHEMBL215090 CHEMBL215013 CHEMBL384271 CHEMBL215272 CHEMBL385704 CHEMBL387045 CHEMBL385220 CHEMBL214732 CHEMBL569401 CHEMBL262219 CHEMBL384010 CHEMBL1484547 CHEMBL1522827 CHEMBL1733422 CHEMBL609744 CHEMBL1185421 CHEMBL265312 CHEMBL384108 CHEMBL449226 CHEMBL508944 CHEMBL510266 CHEMBL525573 CHEMBL538135 CHEMBL553869 CHEMBL1187864 CHEMBL1187447 CHEMBL449190 CHEMBL454043 CHEMBL413675 CHEMBL1185881 CHEMBL502900 CHEMBL299922 CHEMBL455251 CHEMBL505964 CHEMBL502757 CHEMBL1185285 CHEMBL262681 CHEMBL348268 CHEMBL1700555 CHEMBL317276 CHEMBL1187863 CHEMBL1187512 CHEMBL292396 CHEMBL449636 CHEMBL459042 CHEMBL507338 CHEMBL498890 CHEMBL499474 CHEMBL527429 CHEMBL1187552 CHEMBL1195243 CHEMBL1187355 CHEMBL504478 CHEMBL507246 CHEMBL608550 CHEMBL1360944 CHEMBL1610129 CHEMBL503541 CHEMBL504168 CHEMBL557752 CHEMBL1196648 CHEMBL22969 CHEMBL59709 CHEMBL60543 CHEMBL142678 CHEMBL228602 CHEMBL229733 CHEMBL263823 CHEMBL269714 CHEMBL269152 CHEMBL304975 CHEMBL305587 CHEMBL303560 CHEMBL306466 CHEMBL376163 CHEMBL383912 CHEMBL387561 CHEMBL387562 CHEMBL387752 CHEMBL387753 CHEMBL439257 CHEMBL443421 CHEMBL443249 CHEMBL449562 CHEMBL446507
861 . 1 7 7 0.14 c1(-C):c:c:c:c:c:1
#   query=CHEMBL1327731 num hits=100 minimum score=0.82 
#  Using CHEMBL1327731 CHEMBL1450685 CHEMBL1560933 CHEMBL1703628 CHEMBL546675 CHEMBL586904 CHEMBL1704416 CHEMBL1315445 CHEMBL1357613 CHEMBL1722837 CHEMBL588902 CHEMBL524577 CHEMBL1399722 CHEMBL1715874 CHEMBL602576 CHEMBL1578102 CHEMBL1533752 CHEMBL1475771 CHEMBL1507635 CHEMBL1537517 CHEMBL1540109 CHEMBL1707177 CHEMBL1506053 CHEMBL1411510 CHEMBL1347601 CHEMBL1717277 CHEMBL1443362 CHEMBL1418086 CHEMBL1878854 CHEMBL1490719 CHEMBL1382571 CHEMBL1599525 CHEMBL1714790 CHEMBL1559274 CHEMBL1612661 CHEMBL1587142 CHEMBL1600180 CHEMBL1484381 CHEMBL1377578 CHEMBL1393784 CHEMBL1374975 CHEMBL1344084 CHEMBL1346901 CHEMBL1391661 CHEMBL1346767 CHEMBL1583342 CHEMBL1320610 CHEMBL1401698 CHEMBL1599939 CHEMBL1340510 CHEMBL1441835 CHEMBL1368347 CHEMBL1352718 CHEMBL1307202 CHEMBL1714823 CHEMBL1535392 CHEMBL1734702 CHEMBL1499895 CHEMBL1892216 CHEMBL1472373 CHEMBL1895743 CHEMBL1549277 CHEMBL1539719 CHEMBL580995 CHEMBL1719905 CHEMBL1498348 CHEMBL1567556 CHEMBL1468350 CHEMBL1875825 CHEMBL1491774 CHEMBL1452101 CHEMBL1564276 CHEMBL1399695 CHEMBL1440560 CHEMBL1523755 CHEMBL1326542 CHEMBL1607867 CHEMBL1513253 CHEMBL1536390 CHEMBL1580288 CHEMBL1456579 CHEMBL1409232 CHEMBL1593761 CHEMBL1484759 CHEMBL1340103 CHEMBL1569835 CHEMBL1355659 CHEMBL1569686 CHEMBL1438443 CHEMBL1532316 CHEMBL1893481 CHEMBL1480732 CHEMBL1716040 CHEMBL1729801 CHEMBL1473686 CHEMBL1446414 CHEMBL1318155 CHEMBL1717849 CHEMBL1723860 CHEMBL1521176
862 . 1 20 21 0.30 N(-C)-c1:s:c(-S(-C)(=O)=O):n:c:1-S(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL1334131 num hits=9 minimum score=0.80 
#  Using CHEMBL1334131 CHEMBL1520421 CHEMBL1496980 CHEMBL1488291 CHEMBL1431984 CHEMBL1582633 CHEMBL1428039 CHEMBL1340146 CHEMBL1411820
863 . 1 17 18 0.11 N(-c:c:c)-C(-c1:o:c(-C-n2:n:c:c:c:2):c:c:1)=O
#   query=CHEMBL544968 num hits=100 minimum score=0.92 
#  Using CHEMBL544968 CHEMBL538746 CHEMBL53501 CHEMBL554626 CHEMBL53667 CHEMBL1237181 CHEMBL52528 CHEMBL50817 CHEMBL430968 CHEMBL53959 CHEMBL301135 CHEMBL50818 CHEMBL52580 CHEMBL301139 CHEMBL51555 CHEMBL52976 CHEMBL366664 CHEMBL45153 CHEMBL321043 CHEMBL107945 CHEMBL1205528 CHEMBL46863 CHEMBL322402 CHEMBL1206892 CHEMBL45161 CHEMBL101476 CHEMBL45320 CHEMBL53365 CHEMBL1205109 CHEMBL319703 CHEMBL1206868 CHEMBL47997 CHEMBL106382 CHEMBL1205515 CHEMBL297921 CHEMBL1237194 CHEMBL298093 CHEMBL299585 CHEMBL298781 CHEMBL1206709 CHEMBL319402 CHEMBL1206867 CHEMBL53814 CHEMBL1205111 CHEMBL1206711 CHEMBL299080 CHEMBL105505 CHEMBL1205512 CHEMBL50631 CHEMBL422765 CHEMBL1207642 CHEMBL299777 CHEMBL50821 CHEMBL1205087 CHEMBL318577 CHEMBL1206861 CHEMBL44594 CHEMBL320391 CHEMBL298532 CHEMBL1206703 CHEMBL105737 CHEMBL1205513 CHEMBL265307 CHEMBL1206358 CHEMBL104965 CHEMBL1205510 CHEMBL1206903 CHEMBL102131 CHEMBL296901 CHEMBL102079 CHEMBL1205480 CHEMBL43998 CHEMBL46668 CHEMBL433091 CHEMBL1207718 CHEMBL1163210 CHEMBL468719 CHEMBL525264 CHEMBL1165669 CHEMBL268154 CHEMBL384837 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076
864 . 1 4 3 0.07 C(-C)-C-C
#   query=CHEMBL226819 num hits=10 minimum score=0.80 
#  Using CHEMBL226819 CHEMBL1830029 CHEMBL1830033 CHEMBL498554 CHEMBL322000 CHEMBL1830031 CHEMBL387855 CHEMBL556593 CHEMBL1830035 CHEMBL1830038
865 . 1 13 12 0.15 O(-O-C(-C)(-C-C)-C-C)-C(-O)(-C)-C-C
#   query=CHEMBL333529 num hits=77 minimum score=0.81 
#  Using CHEMBL333529 CHEMBL339199 CHEMBL125594 CHEMBL125319 CHEMBL121785 CHEMBL125064 CHEMBL125216 CHEMBL332423 CHEMBL338328 CHEMBL340026 CHEMBL431478 CHEMBL122034 CHEMBL288020 CHEMBL559163 CHEMBL339602 CHEMBL118013 CHEMBL185294 CHEMBL122030 CHEMBL598581 CHEMBL184973 CHEMBL121836 CHEMBL125718 CHEMBL598582 CHEMBL194346 CHEMBL194646 CHEMBL197693 CHEMBL380604 CHEMBL372517 CHEMBL372626 CHEMBL370180 CHEMBL223520 CHEMBL194912 CHEMBL372338 CHEMBL360170 CHEMBL240104 CHEMBL192058 CHEMBL183964 CHEMBL219927 CHEMBL599188 CHEMBL1094654 CHEMBL223416 CHEMBL605566 CHEMBL375584 CHEMBL35509 CHEMBL1741729 CHEMBL375121 CHEMBL35238 CHEMBL286078 CHEMBL289459 CHEMBL176 CHEMBL1165271 CHEMBL1159782 CHEMBL196111 CHEMBL1164465 CHEMBL427409 CHEMBL114597 CHEMBL1747 CHEMBL605966 CHEMBL376014 CHEMBL389029 CHEMBL606551 CHEMBL1159506 CHEMBL38377 CHEMBL373500 CHEMBL373678 CHEMBL1316563 CHEMBL288690 CHEMBL223359 CHEMBL184618 CHEMBL370143 CHEMBL1288865 CHEMBL598583 CHEMBL114168 CHEMBL228152 CHEMBL228160 CHEMBL264546 CHEMBL1199292
866 . 1 16 16 0.36 N-C1-C-C(-N)-C-C(-O)-C-1-O-C-C-C-C-C-O
#   query=CHEMBL40435 num hits=6 minimum score=0.82 
#  Using CHEMBL40435 CHEMBL41188 CHEMBL311757 CHEMBL288602 CHEMBL78353 CHEMBL289531
867 . 1 19 18 0.11 N(-C-C-C)(-C-C(-O)=O)-C(-C-C-C(-N-C=O)-C(-O)=O)=O
#   query=CHEMBL447726 num hits=13 minimum score=0.81 
#  Using CHEMBL447726 CHEMBL448920 CHEMBL501326 CHEMBL448184 CHEMBL501693 CHEMBL450452 CHEMBL355434 CHEMBL499984 CHEMBL469483 CHEMBL499779 CHEMBL469484 CHEMBL504736 CHEMBL470072
868 . 1 20 21 0.22 N(-C-C)-C(-c1:c:c(-C-c2:c:c:c(-O):c:c:2):c:c(-N):c:1)=O
#   query=CHEMBL125875 num hits=28 minimum score=0.82 
#  Using CHEMBL125875 CHEMBL341524 CHEMBL333321 CHEMBL125276 CHEMBL333689 CHEMBL1162498 CHEMBL121935 CHEMBL1162499 CHEMBL126169 CHEMBL332830 CHEMBL125130 CHEMBL125660 CHEMBL125137 CHEMBL125326 CHEMBL1162502 CHEMBL124028 CHEMBL122092 CHEMBL1162514 CHEMBL1162513 CHEMBL1712476 CHEMBL1722771 CHEMBL1710737 CHEMBL1726032 CHEMBL122342 CHEMBL1162503 CHEMBL1709570 CHEMBL1713794 CHEMBL1318151
869 . 1 13 12 0.16 N(-C-C-C-C)(-C(-C)-C-C)-C(-N-C)=N
#   query=CHEMBL1688008 num hits=23 minimum score=0.80 
#  Using CHEMBL1688008 CHEMBL547264 CHEMBL528757 CHEMBL1254871 CHEMBL1688006 CHEMBL1688030 CHEMBL1254783 CHEMBL1688007 CHEMBL1688014 CHEMBL1771422 CHEMBL1688005 CHEMBL1253862 CHEMBL536885 CHEMBL1688016 CHEMBL1687993 CHEMBL1688011 CHEMBL1254870 CHEMBL57630 CHEMBL1687985 CHEMBL1687999 CHEMBL533159 CHEMBL524922 CHEMBL1688015
870 . 1 20 22 0.32 O=C(-N-c1:c:c:c:c:c:1)-N-c1:c:c:n:c2:c:c:c:c:c:2:1
#   query=CHEMBL430920 num hits=100 minimum score=0.88 
#  Using CHEMBL430920 CHEMBL422760 CHEMBL290796 CHEMBL390316 CHEMBL36080 CHEMBL224376 CHEMBL225107 CHEMBL36029 CHEMBL224677 CHEMBL225106 CHEMBL35979 CHEMBL224371 CHEMBL224657 CHEMBL224314 CHEMBL391005 CHEMBL224959 CHEMBL224934 CHEMBL388624 CHEMBL225010 CHEMBL388377 CHEMBL1185421 CHEMBL265312 CHEMBL384108 CHEMBL449226 CHEMBL508944 CHEMBL510266 CHEMBL525573 CHEMBL538135 CHEMBL553869 CHEMBL1187864 CHEMBL1187447 CHEMBL449190 CHEMBL454043 CHEMBL413675 CHEMBL1185881 CHEMBL502900 CHEMBL299922 CHEMBL455251 CHEMBL505964 CHEMBL502757 CHEMBL1187863 CHEMBL1187512 CHEMBL292396 CHEMBL498890 CHEMBL499474 CHEMBL1187552 CHEMBL1195243 CHEMBL1187355 CHEMBL608550 CHEMBL1360944 CHEMBL1610129 CHEMBL503541 CHEMBL504168 CHEMBL557752 CHEMBL1196648 CHEMBL22969 CHEMBL59709 CHEMBL60543 CHEMBL142678 CHEMBL228602 CHEMBL229733 CHEMBL263823 CHEMBL269714 CHEMBL269152 CHEMBL304975 CHEMBL305587 CHEMBL303560 CHEMBL306466 CHEMBL376163 CHEMBL383912 CHEMBL387561 CHEMBL387562 CHEMBL387752 CHEMBL387753 CHEMBL443421 CHEMBL443249 CHEMBL449562 CHEMBL446507 CHEMBL503820 CHEMBL501105 CHEMBL501106 CHEMBL502425 CHEMBL501978 CHEMBL500698 CHEMBL500026 CHEMBL505630 CHEMBL508145 CHEMBL500314 CHEMBL499195 CHEMBL503178 CHEMBL504570 CHEMBL509111 CHEMBL507647 CHEMBL507685 CHEMBL509723 CHEMBL510329 CHEMBL526493 CHEMBL527843 CHEMBL525414 CHEMBL526188
871 . 1 7 6 0.12 N(-C)-c(:c):c:c:c
#   query=CHEMBL1860853 num hits=22 minimum score=0.80 
#  Using CHEMBL1860853 CHEMBL1858298 CHEMBL1859874 CHEMBL1859771 CHEMBL1858016 CHEMBL1858209 CHEMBL1859182 CHEMBL1860288 CHEMBL1860557 CHEMBL1861773 CHEMBL1862461 CHEMBL1858743 CHEMBL1858125 CHEMBL1862297 CHEMBL1859539 CHEMBL1858000 CHEMBL1861534 CHEMBL1859786 CHEMBL1861235 CHEMBL1859102 CHEMBL1862574 CHEMBL1859808
872 . 1 15 16 0.11 o1:c:c(-C-N-C-C):n:c:1-c1:c:c:c:c:c:1
#   query=CHEMBL1093472 num hits=100 minimum score=0.80 
#  Using CHEMBL1092960 CHEMBL1093472 CHEMBL1091264 CHEMBL1093471 CHEMBL1093194 CHEMBL1093223 CHEMBL1093195 CHEMBL1091263 CHEMBL1093859 CHEMBL1688834 CHEMBL1163210 CHEMBL266880 CHEMBL415777 CHEMBL414522 CHEMBL436898 CHEMBL437607 CHEMBL468719 CHEMBL1207498 CHEMBL1165669 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL414770 CHEMBL412044 CHEMBL386908 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL415378 CHEMBL413822 CHEMBL407705 CHEMBL386208 CHEMBL406224 CHEMBL406174 CHEMBL411198 CHEMBL413217 CHEMBL539455 CHEMBL1185860 CHEMBL125858 CHEMBL263413 CHEMBL411300 CHEMBL505579 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL1831072 CHEMBL538959 CHEMBL499925 CHEMBL263464 CHEMBL268828 CHEMBL386533 CHEMBL386790 CHEMBL412043 CHEMBL406741 CHEMBL437228 CHEMBL437993 CHEMBL441178 CHEMBL438458 CHEMBL449636 CHEMBL452819 CHEMBL454725 CHEMBL459041 CHEMBL459042 CHEMBL505509 CHEMBL507338
873 . 1 5 4 0.08 c(-C)(:c):c:c
#   query=CHEMBL554930 num hits=22 minimum score=0.86 
#  Using CHEMBL554930 CHEMBL559087 CHEMBL538960 CHEMBL554359 CHEMBL561112 CHEMBL571009 CHEMBL555881 CHEMBL559086 CHEMBL551770 CHEMBL564005 CHEMBL571010 CHEMBL563944 CHEMBL558688 CHEMBL560508 CHEMBL550844 CHEMBL561774 CHEMBL561246 CHEMBL553623 CHEMBL560307 CHEMBL565193 CHEMBL558687 CHEMBL563817
874 . 1 18 21 0.60 S1-c2:c3:c:c:c:c:c:3:n:c:2-C-C-1-c1:c:c:c:c:c:1
#   query=CHEMBL1729975 num hits=95 minimum score=0.80 
#  Using CHEMBL1729975 CHEMBL1577527 CHEMBL1427585 CHEMBL1426872 CHEMBL1343181 CHEMBL1402555 CHEMBL1887294 CHEMBL1872738 CHEMBL1864517 CHEMBL1313125 CHEMBL1522737 CHEMBL1453382 CHEMBL1545462 CHEMBL1368909 CHEMBL1736051 CHEMBL1388996 CHEMBL1490217 CHEMBL1575224 CHEMBL1732188 CHEMBL1545541 CHEMBL1890512 CHEMBL1901168 CHEMBL1390034 CHEMBL1724090 CHEMBL1346821 CHEMBL1579757 CHEMBL1701625 CHEMBL1343746 CHEMBL1733559 CHEMBL1481202 CHEMBL1325747 CHEMBL1446878 CHEMBL1520636 CHEMBL1883362 CHEMBL1511208 CHEMBL1521519 CHEMBL1307975 CHEMBL1722402 CHEMBL1546978 CHEMBL1572286 CHEMBL1465875 CHEMBL1882621 CHEMBL1545964 CHEMBL1339668 CHEMBL1319054 CHEMBL1871878 CHEMBL1601729 CHEMBL1877466 CHEMBL1883143 CHEMBL1575810 CHEMBL1875198 CHEMBL1313143 CHEMBL1706829 CHEMBL1540466 CHEMBL1879583 CHEMBL1875788 CHEMBL1589714 CHEMBL1714503 CHEMBL1729321 CHEMBL1548250 CHEMBL1369500 CHEMBL1405456 CHEMBL1902903 CHEMBL1549325 CHEMBL1888138 CHEMBL1701585 CHEMBL1500762 CHEMBL1420029 CHEMBL1565940 CHEMBL1305083 CHEMBL1440201 CHEMBL1717665 CHEMBL1425266 CHEMBL1487044 CHEMBL1351179 CHEMBL1312647 CHEMBL1483434 CHEMBL1379356 CHEMBL1865114 CHEMBL1415334 CHEMBL1516591 CHEMBL1427445 CHEMBL1483881 CHEMBL1429679 CHEMBL1539469 CHEMBL1901985 CHEMBL1460042 CHEMBL1342172 CHEMBL1390089 CHEMBL1699473 CHEMBL1582751 CHEMBL1308238 CHEMBL1872536 CHEMBL1301001 CHEMBL1407490
875 . 1 15 15 0.37 O=C(-N(-C)-C)-c1:n:c(:n:c:1-C):c:c:c:c
## Total: 875/829.4s (1.1/s) Complete: 862/439.4s (2.0/s) Incomplete: 0/0.0s Fail: 13 Kill: 0
#   query=CHEMBL217801 num hits=4 minimum score=0.82 
#  Using CHEMBL217801 CHEMBL217388 CHEMBL386895 CHEMBL218289
876 . 1 23 24 0.11 O=C(-N)-c1:c:c:c(-C-C-C(-N-C-C(-c2:c:c:c:c:c:2)=O)-C):c:c:1
#   query=CHEMBL456467 num hits=4 minimum score=0.82 
#  Using CHEMBL456467 CHEMBL124665 CHEMBL456468 CHEMBL898
877 . 1 18 19 0.14 F-c1:c:c(-F):c:c:c:1-c1:c:c:c(-O):c(-C(-O)=O):c:1
#   query=CHEMBL1877932 num hits=28 minimum score=0.81 
#  Using CHEMBL1877932 CHEMBL1597521 CHEMBL1405516 CHEMBL1507730 CHEMBL1870319 CHEMBL1729644 CHEMBL1732449 CHEMBL1531908 CHEMBL1594188 CHEMBL1305399 CHEMBL1584644 CHEMBL1488062 CHEMBL1450610 CHEMBL1467468 CHEMBL1451679 CHEMBL582593 CHEMBL1702448 CHEMBL1441291 CHEMBL1375711 CHEMBL1874233 CHEMBL1572779 CHEMBL1487732 CHEMBL1501410 CHEMBL1565184 CHEMBL1891972 CHEMBL1883908 CHEMBL1509132 CHEMBL1385556
878 . 1 14 14 0.10 S(-N(-C-C)-C-C)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL1387795 num hits=10 minimum score=0.81 
#  Using CHEMBL1387795 CHEMBL1533406 CHEMBL288945 CHEMBL1364846 CHEMBL1525670 CHEMBL1256759 CHEMBL1331129 CHEMBL1496675 CHEMBL1500218 CHEMBL1493307
879 . 1 14 14 0.05 N(-O)(-c1:c:c:c(-N-C):c(-C(-O)=O):c:1)=O
#   query=CHEMBL568441 num hits=27 minimum score=0.80 
#  Using CHEMBL568441 CHEMBL1568656 CHEMBL1585977 CHEMBL1535750 CHEMBL578129 CHEMBL1574244 CHEMBL1490866 CHEMBL1365173 CHEMBL584005 CHEMBL1493373 CHEMBL1378174 CHEMBL1589550 CHEMBL1438316 CHEMBL1598599 CHEMBL1376279 CHEMBL602565 CHEMBL1331470 CHEMBL1336488 CHEMBL1718253 CHEMBL1586958 CHEMBL1864895 CHEMBL1524880 CHEMBL1605240 CHEMBL1895812 CHEMBL1865040 CHEMBL1561070 CHEMBL1468555
880 . 1 18 18 0.18 N(-c1:c:c:c:c:c:1)-C(-C(-C-C)-C(-C-C)-C(-O)=O)=O
#   query=CHEMBL1548915 num hits=100 minimum score=0.92 
#  Using CHEMBL1380243 CHEMBL1548915 CHEMBL1525795 CHEMBL1326838 CHEMBL1864585 CHEMBL1380644 CHEMBL1399101 CHEMBL1736824 CHEMBL1567485 CHEMBL1902848 CHEMBL1450152 CHEMBL1457031 CHEMBL1589789 CHEMBL1449513 CHEMBL1533141 CHEMBL1365471 CHEMBL1880976 CHEMBL1530994 CHEMBL1732861 CHEMBL1480936 CHEMBL1863937 CHEMBL1339878 CHEMBL1876953 CHEMBL1328232 CHEMBL1351384 CHEMBL1392887 CHEMBL1458233 CHEMBL1502907 CHEMBL1485917 CHEMBL1548150 CHEMBL1562534 CHEMBL1543587 CHEMBL1304985 CHEMBL1529661 CHEMBL1873921 CHEMBL1564945 CHEMBL1599313 CHEMBL1459965 CHEMBL1498046 CHEMBL1601905 CHEMBL1441169 CHEMBL1500596 CHEMBL1077165 CHEMBL1195243 CHEMBL608550 CHEMBL268814 CHEMBL409046 CHEMBL413230 CHEMBL524689 CHEMBL508136 CHEMBL385985 CHEMBL500136 CHEMBL411973 CHEMBL1288711 CHEMBL1681929 CHEMBL1185421 CHEMBL153664 CHEMBL265312 CHEMBL384108 CHEMBL436308 CHEMBL449226 CHEMBL508944 CHEMBL510266 CHEMBL525573 CHEMBL526532 CHEMBL538135 CHEMBL553869 CHEMBL1187864 CHEMBL1187447 CHEMBL449190 CHEMBL454043 CHEMBL413675 CHEMBL1185881 CHEMBL505688 CHEMBL502900 CHEMBL299922 CHEMBL455251 CHEMBL505964 CHEMBL502757 CHEMBL504496 CHEMBL1223831 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076
881 . 1 4 3 0.11 c(-C)(:c):c
#   query=CHEMBL1870861 num hits=11 minimum score=0.80 
#  Using CHEMBL1870861 CHEMBL1504852 CHEMBL1303264 CHEMBL1455261 CHEMBL1467131 CHEMBL1537309 CHEMBL1906091 CHEMBL1310455 CHEMBL1703123 CHEMBL1603736 CHEMBL1394931
882 . 1 16 16 0.09 S(-N-C-C)(-c1:c:c:c(-O):c(-N-C-C):c:1)(=O)=O
#   query=CHEMBL1360752 num hits=2 minimum score=0.94 
#  Using CHEMBL1360752 CHEMBL1562938
883 . 1 23 24 0.11 Cl-c1:c:c:c(-N-C(-C-N(-C)-C-c2:c:c:c:c:c:2-O-C)=O):c(-F):c:1
#   query=CHEMBL249073 num hits=50 minimum score=0.83 
#  Using CHEMBL249073 CHEMBL250539 CHEMBL249900 CHEMBL398512 CHEMBL249719 CHEMBL249720 CHEMBL250337 CHEMBL249901 CHEMBL250106 CHEMBL400077 CHEMBL249721 CHEMBL250131 CHEMBL249929 CHEMBL398514 CHEMBL437586 CHEMBL249280 CHEMBL401301 CHEMBL250335 CHEMBL250107 CHEMBL1831076 CHEMBL1650981 CHEMBL249682 CHEMBL400078 CHEMBL249508 CHEMBL250336 CHEMBL249480 CHEMBL249481 CHEMBL399383 CHEMBL249103 CHEMBL399688 CHEMBL399486 CHEMBL428754 CHEMBL249279 CHEMBL249683 CHEMBL398253 CHEMBL249482 CHEMBL249902 CHEMBL249104 CHEMBL249681 CHEMBL249102 CHEMBL248899 CHEMBL249887 CHEMBL250105 CHEMBL398511 CHEMBL398513 CHEMBL249515 CHEMBL249886 CHEMBL399368 CHEMBL400389 CHEMBL251724
884 . 1 14 16 0.28 s1:c:c:c2:n:c(-N):c3:n:c:c(-C):n:3:c:1:2
#   query=CHEMBL1350993 num hits=56 minimum score=0.80 
#  Using CHEMBL1350993 CHEMBL1705223 CHEMBL1603452 CHEMBL1477546 CHEMBL1724990 CHEMBL1569030 CHEMBL1340319 CHEMBL1360082 CHEMBL1903489 CHEMBL1569906 CHEMBL1487229 CHEMBL1729938 CHEMBL1459311 CHEMBL1312536 CHEMBL1513542 CHEMBL1554878 CHEMBL1405512 CHEMBL1455748 CHEMBL1307893 CHEMBL1483647 CHEMBL1889894 CHEMBL362657 CHEMBL1389493 CHEMBL1323841 CHEMBL1556623 CHEMBL1369720 CHEMBL590898 CHEMBL1430880 CHEMBL1506888 CHEMBL1724104 CHEMBL1319402 CHEMBL1308880 CHEMBL1578704 CHEMBL1303104 CHEMBL1365918 CHEMBL1450014 CHEMBL1572891 CHEMBL1524299 CHEMBL1450107 CHEMBL1464952 CHEMBL1578824 CHEMBL1517147 CHEMBL1307879 CHEMBL1346526 CHEMBL1609063 CHEMBL590908 CHEMBL1529525 CHEMBL1542914 CHEMBL1316977 CHEMBL1534947 CHEMBL1548129 CHEMBL1471601 CHEMBL1513447 CHEMBL1470102 CHEMBL1554113 CHEMBL1570831
885 . 1 15 15 0.12 s1:c(-C-N(-C)-C):c(-C):c(-C):c:1-N-C(-C)=O
#   query=CHEMBL332020 num hits=13 minimum score=0.80 
#  Using CHEMBL332020 CHEMBL440331 CHEMBL323916 CHEMBL308445 CHEMBL68910 CHEMBL109309 CHEMBL109552 CHEMBL321490 CHEMBL330925 CHEMBL418828 CHEMBL325100 CHEMBL109325 CHEMBL68993
886 . 1 14 14 0.04 S-C(-N-C)=N-N=C(-C)-c1:n:n:c:c:c:1
#   query=CHEMBL1567988 num hits=100 minimum score=0.88 
#  Using CHEMBL1272155 CHEMBL1375917 CHEMBL1567988 CHEMBL1271764 CHEMBL1271994 CHEMBL1373532 CHEMBL1272100 CHEMBL1530820 CHEMBL1272099 CHEMBL1272263 CHEMBL1272264 CHEMBL1272154 CHEMBL1271765 CHEMBL1271881 CHEMBL1488413 CHEMBL1529196 CHEMBL1271495 CHEMBL1272047 CHEMBL1272210 CHEMBL1566104 CHEMBL1451200 CHEMBL1566889 CHEMBL1272313 CHEMBL1487009 CHEMBL1455359 CHEMBL1272209 CHEMBL1272049 CHEMBL1368471 CHEMBL1272312 CHEMBL1271993 CHEMBL1271937 CHEMBL1373117 CHEMBL1271938 CHEMBL1329955 CHEMBL1489540 CHEMBL1337701 CHEMBL1530429 CHEMBL1360016 CHEMBL1564835 CHEMBL1271823 CHEMBL1328468 CHEMBL1321179 CHEMBL1370457 CHEMBL1450377 CHEMBL1403979 CHEMBL1269202 CHEMBL1269201 CHEMBL1271766 CHEMBL1568403 CHEMBL1562378 CHEMBL1412903 CHEMBL1333425 CHEMBL1271882 CHEMBL1448395 CHEMBL1415029 CHEMBL1271825 CHEMBL1323507 CHEMBL1370899 CHEMBL1544876 CHEMBL1452590 CHEMBL1603551 CHEMBL1566535 CHEMBL1589116 CHEMBL1490519 CHEMBL1607375 CHEMBL1330707 CHEMBL1528937 CHEMBL1330151 CHEMBL1377135 CHEMBL1447483 CHEMBL1452141 CHEMBL1325110 CHEMBL1492291 CHEMBL1526125 CHEMBL1360124 CHEMBL1412060 CHEMBL1564754 CHEMBL1271494 CHEMBL1329808 CHEMBL1371687 CHEMBL1448465 CHEMBL1563521 CHEMBL1271883 CHEMBL1374667 CHEMBL1332034 CHEMBL1601388 CHEMBL1372458 CHEMBL1374481 CHEMBL1322621 CHEMBL1369163 CHEMBL1447897 CHEMBL1448273 CHEMBL1318893 CHEMBL1374697 CHEMBL1497208 CHEMBL1565832 CHEMBL1536089 CHEMBL1412561 CHEMBL1569921 CHEMBL1345808
887 . 1 14 14 0.28 Cl-C1-C(-N(-c(:c):c:c)-C(-C=1-N-C)=O)=O
#   query=CHEMBL1741667 num hits=4 minimum score=0.83 
#  Using CHEMBL1741667 CHEMBL1457610 CHEMBL1527334 CHEMBL1741494
888 . 1 11 11 0.02 O-C(-C-C)-C1-C(-C-C-C-C=1)=O
#   query=CHEMBL1304350 num hits=6 minimum score=0.81 
#  Using CHEMBL1304350 CHEMBL1509759 CHEMBL1311497 CHEMBL1448340 CHEMBL1576307 CHEMBL1440284
889 . 1 18 20 0.20 s1:n:c2:c:c:c(-C(-N-c3:c:c:c:c:c:3)=O):c:c:2:n:1
#   query=CHEMBL29892 num hits=18 minimum score=0.80 
#  Using CHEMBL29892 CHEMBL29817 CHEMBL28534 CHEMBL29074 CHEMBL29783 CHEMBL30035 CHEMBL28622 CHEMBL84327 CHEMBL81184 CHEMBL81534 CHEMBL77557 CHEMBL311308 CHEMBL28454 CHEMBL310666 CHEMBL309399 CHEMBL282128 CHEMBL29642 CHEMBL311331
890 . 1 23 25 0.25 n1:o:c(-C):n:c:1-c1:c:c(-C):c(-O-C-C-C-c2:o:n:c:c:2):c(-C):c:1
#   query=CHEMBL374696 num hits=11 minimum score=0.86 
#  Using CHEMBL374696 CHEMBL387204 CHEMBL374540 CHEMBL376275 CHEMBL375847 CHEMBL375634 CHEMBL218435 CHEMBL375627 CHEMBL374278 CHEMBL221301 CHEMBL447202
891 . 1 16 17 0.17 s1:c2:c:n:c:c:c:2:c(-C(-c:c:c:c)=O):c:1-N
#   query=CHEMBL608183 num hits=100 minimum score=0.86 
#  Using CHEMBL608183 CHEMBL1791086 CHEMBL471524 CHEMBL606500 CHEMBL608450 CHEMBL609351 CHEMBL605244 CHEMBL604829 CHEMBL607927 CHEMBL144629 CHEMBL603290 CHEMBL608494 CHEMBL607900 CHEMBL267572 CHEMBL60235 CHEMBL1791077 CHEMBL603183 CHEMBL1160282 CHEMBL602747 CHEMBL603375 CHEMBL603377 CHEMBL610991 CHEMBL608198 CHEMBL611824 CHEMBL604007 CHEMBL605240 CHEMBL604414 CHEMBL604225 CHEMBL28403 CHEMBL603298 CHEMBL606329 CHEMBL610800 CHEMBL453077 CHEMBL454359 CHEMBL455592 CHEMBL514758 CHEMBL519254 CHEMBL607340 CHEMBL507712 CHEMBL469027 CHEMBL514366 CHEMBL511773 CHEMBL139456 CHEMBL1681929 CHEMBL1697757 CHEMBL454875 CHEMBL487840 CHEMBL607342 CHEMBL411300 CHEMBL1741371 CHEMBL454618 CHEMBL454360 CHEMBL461947 CHEMBL476540 CHEMBL487647 CHEMBL519416 CHEMBL520872 CHEMBL520557 CHEMBL1187494 CHEMBL390173 CHEMBL453076 CHEMBL172493 CHEMBL367497 CHEMBL426750 CHEMBL477579 CHEMBL607286 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166
892 . 1 5 4 0.09 c(-C):c:c:c
#   query=CHEMBL1337610 num hits=4 minimum score=0.89 
#  Using CHEMBL1337610 CHEMBL1595660 CHEMBL1521499 CHEMBL1712896
893 . 1 21 21 0.03 N(-C)(-C)-C-C-N-C(-C(-N-c1:c:c:c(-C(-O-C)=O):c:c:1)=O)=O
#   query=CHEMBL1592165 num hits=100 minimum score=0.81 
#  Using CHEMBL1592165 CHEMBL1554102 CHEMBL1492164 CHEMBL1527077 CHEMBL1599253 CHEMBL1516158 CHEMBL1530873 CHEMBL1317411 CHEMBL1516002 CHEMBL1356278 CHEMBL1355314 CHEMBL1496599 CHEMBL1318568 CHEMBL1717932 CHEMBL1515716 CHEMBL1327104 CHEMBL1411373 CHEMBL1438590 CHEMBL1483664 CHEMBL1901964 CHEMBL1541534 CHEMBL1896270 CHEMBL1428740 CHEMBL1451115 CHEMBL1599323 CHEMBL1402839 CHEMBL1319226 CHEMBL1320290 CHEMBL1584409 CHEMBL1325922 CHEMBL1315304 CHEMBL1354546 CHEMBL1357106 CHEMBL1324315 CHEMBL1358648 CHEMBL1552757 CHEMBL1554668 CHEMBL1609949 CHEMBL1308787 CHEMBL1368751 CHEMBL1721758 CHEMBL1698892 CHEMBL1872119 CHEMBL1898875 CHEMBL1592743 CHEMBL1592617 CHEMBL1535306 CHEMBL1403118 CHEMBL1554123 CHEMBL1532455 CHEMBL1376532 CHEMBL1410194 CHEMBL1519344 CHEMBL1305884 CHEMBL1513446 CHEMBL1415676 CHEMBL1461769 CHEMBL1569616 CHEMBL1398697 CHEMBL1511145 CHEMBL1409254 CHEMBL1320337 CHEMBL1532102 CHEMBL1379061 CHEMBL1594093 CHEMBL1331174 CHEMBL1544603 CHEMBL1441926 CHEMBL1554624 CHEMBL1731835 CHEMBL1567073 CHEMBL1361058 CHEMBL1358368 CHEMBL1316438 CHEMBL1607768 CHEMBL1552059 CHEMBL1409490 CHEMBL1579499 CHEMBL1714803 CHEMBL1333719 CHEMBL1315338 CHEMBL1450855 CHEMBL1516138 CHEMBL1387506 CHEMBL1517027 CHEMBL1409226 CHEMBL1476974 CHEMBL1366021 CHEMBL1555105 CHEMBL1512973 CHEMBL1592185 CHEMBL1560576 CHEMBL1474305 CHEMBL1330432 CHEMBL1367650 CHEMBL1533916 CHEMBL1396750 CHEMBL1369307 CHEMBL1893945 CHEMBL1592281
894 . 1 19 20 0.33 S1(-N=C(-c2:c:c:c:c:c:2)-C=C(-N-1-C)-C(-N-C)=O)(=O)=O
#   query=CHEMBL1472471 num hits=100 minimum score=0.82 
#  Using CHEMBL1472471 CHEMBL1437836 CHEMBL1535209 CHEMBL1470707 CHEMBL1459383 CHEMBL1411634 CHEMBL1334999 CHEMBL1559288 CHEMBL1575544 CHEMBL1460082 CHEMBL1508191 CHEMBL1390526 CHEMBL1596071 CHEMBL1360386 CHEMBL1353043 CHEMBL1546991 CHEMBL1463099 CHEMBL1335454 CHEMBL1491336 CHEMBL1414438 CHEMBL1541720 CHEMBL1366268 CHEMBL1546337 CHEMBL1387293 CHEMBL1420119 CHEMBL1715934 CHEMBL1560331 CHEMBL1467646 CHEMBL1369306 CHEMBL1567674 CHEMBL1642188 CHEMBL1336990 CHEMBL578916 CHEMBL1305927 CHEMBL1342308 CHEMBL1397960 CHEMBL1392800 CHEMBL1382766 CHEMBL1373230 CHEMBL1472067 CHEMBL1327168 CHEMBL1429115 CHEMBL1416410 CHEMBL498241 CHEMBL1583579 CHEMBL1469738 CHEMBL602434 CHEMBL1707130 CHEMBL1864783 CHEMBL1568312 CHEMBL1507331 CHEMBL1165228 CHEMBL1540544 CHEMBL1257309 CHEMBL1549095 CHEMBL1163451 CHEMBL1716466 CHEMBL1165229 CHEMBL1379328 CHEMBL581479 CHEMBL585263 CHEMBL1529606 CHEMBL1338706 CHEMBL1329961 CHEMBL1359760 CHEMBL1520818 CHEMBL1165510 CHEMBL1486056 CHEMBL1459400 CHEMBL1557669 CHEMBL579323 CHEMBL486089 CHEMBL1514164 CHEMBL1558510 CHEMBL1449434 CHEMBL1428091 CHEMBL1442299 CHEMBL1892107 CHEMBL1411141 CHEMBL1452996 CHEMBL600971 CHEMBL1607290 CHEMBL1605723 CHEMBL1388701 CHEMBL1543510 CHEMBL1364131 CHEMBL1390480 CHEMBL582370 CHEMBL1373530 CHEMBL447714 CHEMBL1530931 CHEMBL1301302 CHEMBL1501637 CHEMBL1442472 CHEMBL1422834 CHEMBL1361220 CHEMBL1434838 CHEMBL1502827 CHEMBL1589678 CHEMBL600563
895 . 1 10 11 0.13 s1:c2:n:c:n:c:c:2:c:c:1-C
#   query=CHEMBL69170 num hits=78 minimum score=0.80 
#  Using CHEMBL69170 CHEMBL297971 CHEMBL305003 CHEMBL305400 CHEMBL67117 CHEMBL66503 CHEMBL431366 CHEMBL71379 CHEMBL71333 CHEMBL69490 CHEMBL67650 CHEMBL67709 CHEMBL1165025 CHEMBL433103 CHEMBL67918 CHEMBL67512 CHEMBL302020 CHEMBL68805 CHEMBL67055 CHEMBL66519 CHEMBL419437 CHEMBL68918 CHEMBL237397 CHEMBL432350 CHEMBL305278 CHEMBL68688 CHEMBL304170 CHEMBL431556 CHEMBL303937 CHEMBL68856 CHEMBL302306 CHEMBL68868 CHEMBL237396 CHEMBL340407 CHEMBL69885 CHEMBL235507 CHEMBL302352 CHEMBL68632 CHEMBL69971 CHEMBL127895 CHEMBL416623 CHEMBL67328 CHEMBL302786 CHEMBL68726 CHEMBL67129 CHEMBL339447 CHEMBL419781 CHEMBL308436 CHEMBL339675 CHEMBL421648 CHEMBL69187 CHEMBL308423 CHEMBL303833 CHEMBL129440 CHEMBL67395 CHEMBL66703 CHEMBL69685 CHEMBL1165170 CHEMBL302787 CHEMBL419999 CHEMBL421654 CHEMBL127951 CHEMBL308019 CHEMBL127319 CHEMBL125791 CHEMBL127170 CHEMBL127255 CHEMBL68722 CHEMBL129398 CHEMBL305995 CHEMBL237163 CHEMBL237627 CHEMBL237206 CHEMBL391077 CHEMBL236959 CHEMBL235525 CHEMBL127320 CHEMBL393999
896 . 1 18 19 0.23 N(-c1:c:c:c:c:c:1)(-C-c1:c:c:c:c:c:1)-C-C(-O)-C
#   query=CHEMBL1514893 num hits=26 minimum score=0.80 
#  Using CHEMBL1514893 CHEMBL1524269 CHEMBL1534552 CHEMBL464333 CHEMBL1450207 CHEMBL1520011 CHEMBL1612719 CHEMBL1672253 CHEMBL1449716 CHEMBL1596148 CHEMBL19938 CHEMBL1363842 CHEMBL464798 CHEMBL1733237 CHEMBL1433522 CHEMBL1493623 CHEMBL1595686 CHEMBL18653 CHEMBL19899 CHEMBL234201 CHEMBL1409817 CHEMBL283351 CHEMBL396915 CHEMBL1506222 CHEMBL276045 CHEMBL19382
897 . 1 17 18 0.20 O=C(-N-c:c:c:c:c)-c1:n:c2:c:c:c:c:c:2:c:1
#   query=CHEMBL429764 num hits=3 minimum score=0.82 
#  Using CHEMBL429764 CHEMBL277810 CHEMBL15922
898 . 1 18 18 0.03 S(-N-c1:c:c:c(-C-C-N(-C)-C-C-C):c:c:1)(-C)(=O)=O
#   query=CHEMBL278977 num hits=100 minimum score=0.94 
#  Using CHEMBL278977 CHEMBL278305 CHEMBL94910 CHEMBL93956 CHEMBL97897 CHEMBL432822 CHEMBL98126 CHEMBL329759 CHEMBL321367 CHEMBL319955 CHEMBL93606 CHEMBL1179757 CHEMBL94355 CHEMBL274712 CHEMBL98426 CHEMBL327563 CHEMBL316655 CHEMBL316273 CHEMBL409058 CHEMBL314514 CHEMBL94905 CHEMBL329099 CHEMBL317547 CHEMBL274710 CHEMBL432392 CHEMBL97394 CHEMBL97812 CHEMBL98140 CHEMBL319404 CHEMBL330170 CHEMBL431619 CHEMBL94145 CHEMBL97068 CHEMBL292150 CHEMBL328434 CHEMBL316482 CHEMBL414816 CHEMBL330464 CHEMBL94407 CHEMBL279629 CHEMBL317368 CHEMBL97539 CHEMBL97295 CHEMBL329858 CHEMBL328176 CHEMBL320222 CHEMBL97615 CHEMBL92533 CHEMBL329942 CHEMBL316300 CHEMBL95955 CHEMBL319353 CHEMBL97557 CHEMBL330463 CHEMBL317061 CHEMBL314812 CHEMBL95197 CHEMBL317864 CHEMBL330533 CHEMBL1182768 CHEMBL97020 CHEMBL327791 CHEMBL330165 CHEMBL97964 CHEMBL96554 CHEMBL265012 CHEMBL122917 CHEMBL95579 CHEMBL94176 CHEMBL344387 CHEMBL433375 CHEMBL316297 CHEMBL1182712 CHEMBL262296 CHEMBL329679 CHEMBL276674 CHEMBL1179731 CHEMBL316904 CHEMBL327191 CHEMBL97271 CHEMBL329089 CHEMBL1179743 CHEMBL97465 CHEMBL321363 CHEMBL97688 CHEMBL341715 CHEMBL407919 CHEMBL342492 CHEMBL316299 CHEMBL332576 CHEMBL98453 CHEMBL97446 CHEMBL331455 CHEMBL328941 CHEMBL95198 CHEMBL1179750 CHEMBL339113 CHEMBL1185398 CHEMBL319313 CHEMBL97464
899 F -1 -1 -1 30.00 -
#   query=CHEMBL1503730 num hits=66 minimum score=0.80 
#  Using CHEMBL1503730 CHEMBL1895437 CHEMBL1589016 CHEMBL1346546 CHEMBL1420482 CHEMBL1488650 CHEMBL1703464 CHEMBL1727654 CHEMBL1488041 CHEMBL1873523 CHEMBL1418098 CHEMBL1541974 CHEMBL1864708 CHEMBL1366110 CHEMBL1445783 CHEMBL1350524 CHEMBL1881814 CHEMBL1893407 CHEMBL1564812 CHEMBL1585687 CHEMBL1720950 CHEMBL1582169 CHEMBL1733580 CHEMBL1387778 CHEMBL1440935 CHEMBL1439064 CHEMBL1873900 CHEMBL1366124 CHEMBL1401084 CHEMBL1361561 CHEMBL1492348 CHEMBL1381332 CHEMBL1381953 CHEMBL1876161 CHEMBL1864834 CHEMBL1895882 CHEMBL1468812 CHEMBL1717413 CHEMBL1579544 CHEMBL1904980 CHEMBL1420890 CHEMBL1869530 CHEMBL1311853 CHEMBL1890285 CHEMBL1503494 CHEMBL1723821 CHEMBL1302357 CHEMBL1398858 CHEMBL1587971 CHEMBL1347092 CHEMBL1502925 CHEMBL1365714 CHEMBL1523330 CHEMBL1702955 CHEMBL1566830 CHEMBL1894054 CHEMBL1326432 CHEMBL1904844 CHEMBL1728129 CHEMBL1884747 CHEMBL1340522 CHEMBL1699967 CHEMBL1508631 CHEMBL1480584 CHEMBL1382294 CHEMBL1721702
900 . 1 20 21 0.24 s1:n:n:c(-C(-N(-c2:c:c:c:c:c:2)-C-C(-N-C-C)=O)=O):c:1
## Total: 900/863.0s (1.0/s) Complete: 886/443.0s (2.0/s) Incomplete: 0/0.0s Fail: 14 Kill: 0
#   query=CHEMBL254895 num hits=41 minimum score=0.81 
#  Using CHEMBL254895 CHEMBL254050 CHEMBL254893 CHEMBL254690 CHEMBL251795 CHEMBL254894 CHEMBL254269 CHEMBL253635 CHEMBL254267 CHEMBL253847 CHEMBL403344 CHEMBL254268 CHEMBL254479 CHEMBL254688 CHEMBL430406 CHEMBL254062 CHEMBL210248 CHEMBL254061 CHEMBL212269 CHEMBL427892 CHEMBL254689 CHEMBL398474 CHEMBL438697 CHEMBL401374 CHEMBL253857 CHEMBL251789 CHEMBL253858 CHEMBL442438 CHEMBL254060 CHEMBL403342 CHEMBL208542 CHEMBL377906 CHEMBL403343 CHEMBL210123 CHEMBL398473 CHEMBL379478 CHEMBL384680 CHEMBL253856 CHEMBL210953 CHEMBL208846 CHEMBL211601
901 . 1 18 19 0.23 S(-c1:c:c:c:c:c:1)-c1:s:c(-N-c(:n:c:c):c):n:c:1
#   query=CHEMBL520061 num hits=4 minimum score=0.82 
#  Using CHEMBL520061 CHEMBL519426 CHEMBL567517 CHEMBL451476
902 . 1 15 16 0.18 O(-C)-c1:c2:o:c(:c:c:c:2:c:c:c:1-O-C)=O
#   query=CHEMBL1373291 num hits=100 minimum score=0.82 
#  Using CHEMBL1373291 CHEMBL1513337 CHEMBL1552671 CHEMBL1514513 CHEMBL1507049 CHEMBL1579194 CHEMBL1569502 CHEMBL1338539 CHEMBL1597803 CHEMBL1864066 CHEMBL1585305 CHEMBL1703467 CHEMBL1318193 CHEMBL1483797 CHEMBL1300320 CHEMBL1470893 CHEMBL1408085 CHEMBL1713193 CHEMBL1414083 CHEMBL1872897 CHEMBL1706875 CHEMBL1731270 CHEMBL1481072 CHEMBL1887876 CHEMBL1881018 CHEMBL1903936 CHEMBL1555352 CHEMBL1897992 CHEMBL1477272 CHEMBL1895834 CHEMBL1533270 CHEMBL1435498 CHEMBL1300546 CHEMBL1508020 CHEMBL1604755 CHEMBL1581899 CHEMBL1605978 CHEMBL1315474 CHEMBL1374688 CHEMBL1446721 CHEMBL1892998 CHEMBL1437050 CHEMBL1892651 CHEMBL1703671 CHEMBL1315285 CHEMBL1472874 CHEMBL1396019 CHEMBL1871623 CHEMBL1578698 CHEMBL1415335 CHEMBL1552347 CHEMBL1314797 CHEMBL1730149 CHEMBL1512889 CHEMBL1486030 CHEMBL1345872 CHEMBL1487599 CHEMBL1415722 CHEMBL1514859 CHEMBL1445214 CHEMBL1890074 CHEMBL1890605 CHEMBL1603276 CHEMBL1358699 CHEMBL1361916 CHEMBL1374968 CHEMBL1488209 CHEMBL1603131 CHEMBL1710963 CHEMBL1423366 CHEMBL1512422 CHEMBL1354306 CHEMBL1599852 CHEMBL1473742 CHEMBL1320225 CHEMBL1741849 CHEMBL1874360 CHEMBL1711764 CHEMBL1323047 CHEMBL1512856 CHEMBL1475834 CHEMBL1607508 CHEMBL1730920 CHEMBL578693 CHEMBL1552093 CHEMBL1514473 CHEMBL1704458 CHEMBL1359412 CHEMBL1320191 CHEMBL1368760 CHEMBL1867149 CHEMBL1873044 CHEMBL1530514 CHEMBL1718203 CHEMBL1608680 CHEMBL1529174 CHEMBL1497175 CHEMBL1509344 CHEMBL1514519 CHEMBL1452034
903 . 1 19 20 0.90 N1(-C-C)-C(-C-N(-C-C-C)-C(-C-1-c1:c:c:c:c:c:1)=O)=O
#   query=CHEMBL1353570 num hits=3 minimum score=0.82 
#  Using CHEMBL1353570 CHEMBL1430159 CHEMBL1583386
904 . 1 30 32 1.44 O(-C)-c1:c:c:c(-C(-C2-C(-C-C(-C)(-C)-C-C-2=O)=O)-C2-C(-C-C(-C)(-C)-C-C-2=O)=O):c:c:1-C
#   query=CHEMBL1650702 num hits=13 minimum score=0.82 
#  Using CHEMBL1650702 CHEMBL1650701 CHEMBL1650699 CHEMBL1650700 CHEMBL1650704 CHEMBL1650703 CHEMBL1650714 CHEMBL592065 CHEMBL592475 CHEMBL590337 CHEMBL605821 CHEMBL590094 CHEMBL591670
905 . 1 14 15 0.11 o1:c(:c(-C(-C)=O):c:c2:c:c:c:c:c:1:2)=O
#   query=CHEMBL433240 num hits=29 minimum score=0.81 
#  Using CHEMBL433240 CHEMBL287363 CHEMBL35631 CHEMBL34496 CHEMBL34495 CHEMBL288291 CHEMBL38186 CHEMBL289392 CHEMBL291137 CHEMBL38275 CHEMBL35541 CHEMBL37685 CHEMBL36087 CHEMBL158686 CHEMBL160945 CHEMBL158057 CHEMBL418236 CHEMBL160208 CHEMBL345173 CHEMBL158750 CHEMBL435836 CHEMBL158413 CHEMBL555157 CHEMBL160686 CHEMBL346550 CHEMBL155997 CHEMBL545340 CHEMBL290863 CHEMBL36764
906 . 1 17 17 0.09 s1:c:c(-c(:n:c-C-N-C=O):c):n:c:1-N-C(-N)=N
#   query=CHEMBL1215236 num hits=100 minimum score=0.84 
#  Using CHEMBL1215236 CHEMBL1215376 CHEMBL1214877 CHEMBL1215373 CHEMBL1215448 CHEMBL1214942 CHEMBL1215375 CHEMBL1215016 CHEMBL1214943 CHEMBL1215088 CHEMBL1215015 CHEMBL1214944 CHEMBL1215087 CHEMBL1214945 CHEMBL1215017 CHEMBL1215299 CHEMBL1215167 CHEMBL1215300 CHEMBL1215301 CHEMBL1215163 CHEMBL1215018 CHEMBL1215235 CHEMBL1215164 CHEMBL1215374 CHEMBL1215166 CHEMBL1215090 CHEMBL1215165 CHEMBL1215234 CHEMBL1215233 CHEMBL1215089 CHEMBL1214876 CHEMBL1215302 CHEMBL1208900 CHEMBL1209852 CHEMBL1208844 CHEMBL1209853 CHEMBL1208842 CHEMBL505579 CHEMBL1208843 CHEMBL524689 CHEMBL438542 CHEMBL508136 CHEMBL500136 CHEMBL1288711 CHEMBL1681929 CHEMBL468547 CHEMBL411309 CHEMBL1208841 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL1187863 CHEMBL1187512 CHEMBL452819 CHEMBL459041 CHEMBL498890 CHEMBL499474 CHEMBL1187552 CHEMBL1195243 CHEMBL1187355 CHEMBL504478 CHEMBL507246 CHEMBL608550 CHEMBL1360944 CHEMBL1610129 CHEMBL1208840
907 . 1 5 4 0.09 c(-C)(:c):c-C
#   query=CHEMBL218661 num hits=100 minimum score=0.81 
#  Using CHEMBL218661 CHEMBL221648 CHEMBL376045 CHEMBL221246 CHEMBL221546 CHEMBL221700 CHEMBL221312 CHEMBL221547 CHEMBL374216 CHEMBL221595 CHEMBL34536 CHEMBL34316 CHEMBL284830 CHEMBL1685072 CHEMBL49789 CHEMBL1681930 CHEMBL343724 CHEMBL524689 CHEMBL438542 CHEMBL508136 CHEMBL500136 CHEMBL1288711 CHEMBL1697757 CHEMBL125858 CHEMBL505476 CHEMBL300621 CHEMBL506688 CHEMBL451892 CHEMBL264828 CHEMBL217367 CHEMBL217823 CHEMBL1185303 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL1187863 CHEMBL1187512 CHEMBL139453 CHEMBL394317 CHEMBL394318 CHEMBL407914 CHEMBL498890 CHEMBL499474 CHEMBL1187552 CHEMBL1195243 CHEMBL1187355 CHEMBL504478 CHEMBL240194 CHEMBL507246 CHEMBL608550 CHEMBL1360944 CHEMBL1610129 CHEMBL48208 CHEMBL258218 CHEMBL500213 CHEMBL503671 CHEMBL508484 CHEMBL602443 CHEMBL602444 CHEMBL606762 CHEMBL498978 CHEMBL451150 CHEMBL1831071 CHEMBL1831049 CHEMBL508930 CHEMBL1831050
908 . 1 3 2 0.07 c(:c):c
#   query=CHEMBL169582 num hits=21 minimum score=0.81 
#  Using CHEMBL169582 CHEMBL169654 CHEMBL54492 CHEMBL169363 CHEMBL172731 CHEMBL171488 CHEMBL352543 CHEMBL167830 CHEMBL168813 CHEMBL169859 CHEMBL169575 CHEMBL353222 CHEMBL353095 CHEMBL352769 CHEMBL169048 CHEMBL352405 CHEMBL168708 CHEMBL354067 CHEMBL353507 CHEMBL170166 CHEMBL168725
909 . 1 13 14 0.09 S1(-C=C-C(-c2:c:c:c:c:c-1:2)=O)(=O)=O
#   query=CHEMBL1373282 num hits=13 minimum score=0.81 
#  Using CHEMBL1373282 CHEMBL1370026 CHEMBL477024 CHEMBL1317321 CHEMBL1607459 CHEMBL1334050 CHEMBL476842 CHEMBL1435973 CHEMBL1446548 CHEMBL1878050 CHEMBL595210 CHEMBL1504159 CHEMBL1514865
910 . 1 17 19 0.25 N1-c2:c:c:c:c:c:2-C(-C-c2:c:c:c:c:c:2)-C-1=O
#   query=CHEMBL327326 num hits=100 minimum score=0.94 
#  Using CHEMBL327326 CHEMBL327193 CHEMBL15613 CHEMBL15438 CHEMBL91659 CHEMBL115967 CHEMBL135525 CHEMBL15549 CHEMBL124058 CHEMBL334785 CHEMBL135630 CHEMBL47255 CHEMBL134609 CHEMBL15464 CHEMBL243233 CHEMBL135021 CHEMBL413117 CHEMBL354595 CHEMBL134556 CHEMBL440333 CHEMBL132470 CHEMBL561 CHEMBL19821 CHEMBL135844 CHEMBL233433 CHEMBL116446 CHEMBL15973 CHEMBL142520 CHEMBL336806 CHEMBL143028 CHEMBL422620 CHEMBL390051 CHEMBL134115 CHEMBL159024 CHEMBL160661 CHEMBL156705 CHEMBL122698 CHEMBL233432 CHEMBL348879 CHEMBL50659 CHEMBL355972 CHEMBL177892 CHEMBL554488 CHEMBL440744 CHEMBL105388 CHEMBL15707 CHEMBL133931 CHEMBL323469 CHEMBL330779 CHEMBL167863 CHEMBL29051 CHEMBL15273 CHEMBL49967 CHEMBL435838 CHEMBL352000 CHEMBL335614 CHEMBL334997 CHEMBL32833 CHEMBL395234 CHEMBL132087 CHEMBL335721 CHEMBL64070 CHEMBL43379 CHEMBL295028 CHEMBL134301 CHEMBL349784 CHEMBL29175 CHEMBL133673 CHEMBL26523 CHEMBL167449 CHEMBL156098 CHEMBL336865 CHEMBL45365 CHEMBL44646 CHEMBL289781 CHEMBL166777 CHEMBL277523 CHEMBL14919 CHEMBL1631371 CHEMBL1631368 CHEMBL156582 CHEMBL289015 CHEMBL335623 CHEMBL277099 CHEMBL335256 CHEMBL552872 CHEMBL29572 CHEMBL245184 CHEMBL42068 CHEMBL538548 CHEMBL233642 CHEMBL1761237 CHEMBL282867 CHEMBL135100 CHEMBL174933 CHEMBL274469 CHEMBL50912 CHEMBL297597 CHEMBL335686 CHEMBL187020
911 . 1 21 22 1.51 F-c1:c2:n(-C-C):c:c(-C(-O)=O):c(:c:2:c:c:c:1-N(-C)-C-C)=O
#   query=CHEMBL324373 num hits=38 minimum score=0.80 
#  Using CHEMBL324373 CHEMBL1160964 CHEMBL119930 CHEMBL117805 CHEMBL119107 CHEMBL26801 CHEMBL358784 CHEMBL340331 CHEMBL358067 CHEMBL281116 CHEMBL343584 CHEMBL401158 CHEMBL398295 CHEMBL12297 CHEMBL398434 CHEMBL552246 CHEMBL274713 CHEMBL250687 CHEMBL250847 CHEMBL250848 CHEMBL249584 CHEMBL571441 CHEMBL437204 CHEMBL398435 CHEMBL251041 CHEMBL249789 CHEMBL249790 CHEMBL282097 CHEMBL174661 CHEMBL266922 CHEMBL324029 CHEMBL1882616 CHEMBL1651382 CHEMBL221889 CHEMBL603599 CHEMBL605263 CHEMBL605060 CHEMBL1651383
912 . 1 13 12 0.08 O-C-C-C-C-n:n:n:c(:c):c:n:c
#   query=CHEMBL1397841 num hits=100 minimum score=0.83 
#  Using CHEMBL1397841 CHEMBL1309918 CHEMBL1525634 CHEMBL1701534 CHEMBL1493174 CHEMBL1334387 CHEMBL1367436 CHEMBL1406345 CHEMBL1374937 CHEMBL1410933 CHEMBL1377065 CHEMBL1532704 CHEMBL1328516 CHEMBL1359238 CHEMBL1349663 CHEMBL1328470 CHEMBL1499871 CHEMBL1575716 CHEMBL1347842 CHEMBL1334074 CHEMBL1877794 CHEMBL1355512 CHEMBL1598352 CHEMBL1498498 CHEMBL1472388 CHEMBL1383492 CHEMBL1529355 CHEMBL1396419 CHEMBL1532207 CHEMBL1883468 CHEMBL1573828 CHEMBL1398900 CHEMBL1590327 CHEMBL1165202 CHEMBL1556598 CHEMBL1372032 CHEMBL1359137 CHEMBL1460406 CHEMBL1465226 CHEMBL1319374 CHEMBL1309738 CHEMBL1521064 CHEMBL1565056 CHEMBL1606353 CHEMBL1731486 CHEMBL1864711 CHEMBL1497054 CHEMBL1312153 CHEMBL1388924 CHEMBL1362739 CHEMBL1499619 CHEMBL1317292 CHEMBL1566993 CHEMBL1480130 CHEMBL1299281 CHEMBL1604938 CHEMBL1405579 CHEMBL1364832 CHEMBL1411488 CHEMBL1612714 CHEMBL582781 CHEMBL1385746 CHEMBL1464264 CHEMBL1450987 CHEMBL1479389 CHEMBL1606530 CHEMBL1409128 CHEMBL1439166 CHEMBL1401318 CHEMBL1408053 CHEMBL1316724 CHEMBL1480787 CHEMBL1328252 CHEMBL1353348 CHEMBL1489063 CHEMBL390505 CHEMBL1447026 CHEMBL1328117 CHEMBL1362759 CHEMBL1533854 CHEMBL1508127 CHEMBL1410019 CHEMBL1610391 CHEMBL1585641 CHEMBL1446210 CHEMBL1163648 CHEMBL587475 CHEMBL427449 CHEMBL1729472 CHEMBL1421127 CHEMBL1164095 CHEMBL227432 CHEMBL1509485 CHEMBL1605244 CHEMBL1369425 CHEMBL227435 CHEMBL1395206 CHEMBL1361846 CHEMBL227447 CHEMBL1164837
913 . 1 16 17 0.28 n1(-C-c:c:c:c):c(:c2:c:c:c:c:c:2:n:c:1)=O
#   query=CHEMBL1326247 num hits=6 minimum score=0.80 
#  Using CHEMBL1201074 CHEMBL1326247 CHEMBL1378 CHEMBL53206 CHEMBL479 CHEMBL1088
914 . 1 22 24 0.38 S1-c2:c:c:c:c:c:2-N(-C-C-C-N(-C)-C)-c2:c:c(-S-C):c:c:c-1:2
#   query=CHEMBL137410 num hits=100 minimum score=0.80 
#  Using CHEMBL137410 CHEMBL137765 CHEMBL132707 CHEMBL138540 CHEMBL334551 CHEMBL347860 CHEMBL116767 CHEMBL138646 CHEMBL441289 CHEMBL135672 CHEMBL137095 CHEMBL135923 CHEMBL135039 CHEMBL137575 CHEMBL135203 CHEMBL82166 CHEMBL92885 CHEMBL1185344 CHEMBL404963 CHEMBL409284 CHEMBL599906 CHEMBL328570 CHEMBL449636 CHEMBL459042 CHEMBL507338 CHEMBL527429 CHEMBL504478 CHEMBL507246 CHEMBL500213 CHEMBL508484 CHEMBL451150 CHEMBL1364349 CHEMBL1723544 CHEMBL1704495 CHEMBL1717083 CHEMBL1717256 CHEMBL1163210 CHEMBL266880 CHEMBL415777 CHEMBL414522 CHEMBL436898 CHEMBL437607 CHEMBL454044 CHEMBL468719 CHEMBL1207498 CHEMBL524689 CHEMBL1165669 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL414770 CHEMBL412044 CHEMBL508136 CHEMBL386908 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL415378 CHEMBL500136 CHEMBL413822 CHEMBL407705 CHEMBL386208 CHEMBL406224 CHEMBL406174 CHEMBL411198 CHEMBL413217 CHEMBL1288711 CHEMBL415840 CHEMBL446009 CHEMBL487840 CHEMBL504215 CHEMBL525255 CHEMBL526532 CHEMBL526001 CHEMBL1628226 CHEMBL499674 CHEMBL450894 CHEMBL1496822 CHEMBL505510 CHEMBL442722 CHEMBL507238 CHEMBL1402146 CHEMBL1492531 CHEMBL1554980 CHEMBL1719784 CHEMBL1707720 CHEMBL1356876 CHEMBL1533889 CHEMBL1308655 CHEMBL1564284 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626
915 . 1 5 4 0.10 C(-C-C)-C-C
#   query=CHEMBL394458 num hits=6 minimum score=0.81 
#  Using CHEMBL394458 CHEMBL1368844 CHEMBL1560126 CHEMBL1559545 CHEMBL1348720 CHEMBL1417604
916 . 1 23 25 0.22 P(-N-c1:c:c:c:c:c:1)(-O-c1:c:c:c:c:c:1)(-O-c1:c:c:c:c:c:1)=O
#   query=CHEMBL258908 num hits=5 minimum score=0.85 
#  Using CHEMBL258908 CHEMBL410640 CHEMBL258763 CHEMBL409431 CHEMBL405884
917 . 1 28 30 2.15 N1(-S(-c2:c:c:c:c:c:2)(=O)=O)-C-C-C2(-O-O-C(-O-O-2)(-C-C-C-C)-C-C-C-C)-C-C-1
#   query=CHEMBL1304587 num hits=3 minimum score=0.84 
#  Using CHEMBL1304587 CHEMBL1576177 CHEMBL1608751
918 . 1 21 22 0.14 S(-c1:c:c:c:c:c:1)(-C(-S(-c1:c:c:c:c:c:1)(=O)=O)(-C)-C)(=O)=O
#   query=CHEMBL305821 num hits=3 minimum score=0.91 
#  Using CHEMBL305821 CHEMBL77162 CHEMBL75085
919 . 1 32 35 1.44 S(-N-C-C1-C-C-C(-c2:n:c:c(-c3:c:c:c:c(-C(-F)(-F)-F):c:3):n:2)-C-C-1)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL29991 num hits=29 minimum score=0.80 
#  Using CHEMBL29991 CHEMBL28476 CHEMBL413316 CHEMBL26740 CHEMBL29450 CHEMBL281868 CHEMBL416393 CHEMBL29516 CHEMBL30064 CHEMBL29626 CHEMBL526 CHEMBL29355 CHEMBL154232 CHEMBL356637 CHEMBL29025 CHEMBL30094 CHEMBL29496 CHEMBL29589 CHEMBL29476 CHEMBL281075 CHEMBL281071 CHEMBL283494 CHEMBL29405 CHEMBL30203 CHEMBL29790 CHEMBL29795 CHEMBL27134 CHEMBL111140 CHEMBL29721
920 . 1 9 9 0.06 O-c1:c:c:c:c:c:1-C-C
#   query=CHEMBL1725890 num hits=87 minimum score=0.80 
#  Using CHEMBL1725890 CHEMBL1894264 CHEMBL1869361 CHEMBL1596845 CHEMBL1436108 CHEMBL1334907 CHEMBL1380392 CHEMBL1434647 CHEMBL1901893 CHEMBL1893976 CHEMBL1364820 CHEMBL1474846 CHEMBL1880265 CHEMBL1436510 CHEMBL1597884 CHEMBL1469926 CHEMBL1494007 CHEMBL1874516 CHEMBL1866923 CHEMBL1552943 CHEMBL1876181 CHEMBL1465316 CHEMBL1461868 CHEMBL1716193 CHEMBL1418566 CHEMBL1307955 CHEMBL1362457 CHEMBL1547310 CHEMBL523387 CHEMBL1890484 CHEMBL1439342 CHEMBL1573503 CHEMBL1527617 CHEMBL1431579 CHEMBL1496551 CHEMBL1731967 CHEMBL1477348 CHEMBL1357223 CHEMBL1564081 CHEMBL1492775 CHEMBL1902798 CHEMBL1887579 CHEMBL1715358 CHEMBL1317975 CHEMBL1437278 CHEMBL1554660 CHEMBL1482240 CHEMBL1436616 CHEMBL1552358 CHEMBL1892564 CHEMBL1363299 CHEMBL1453453 CHEMBL1513073 CHEMBL1601855 CHEMBL1595561 CHEMBL1515748 CHEMBL1314807 CHEMBL1882939 CHEMBL1360229 CHEMBL1562196 CHEMBL1505772 CHEMBL1317870 CHEMBL1437303 CHEMBL1878283 CHEMBL1362423 CHEMBL1523634 CHEMBL1473593 CHEMBL1437513 CHEMBL1413957 CHEMBL1603139 CHEMBL1903543 CHEMBL1512474 CHEMBL1396772 CHEMBL1882438 CHEMBL1474699 CHEMBL1473726 CHEMBL1542331 CHEMBL1590151 CHEMBL1876966 CHEMBL1398263 CHEMBL1895740 CHEMBL1415371 CHEMBL1894196 CHEMBL1591768 CHEMBL1522623 CHEMBL1883887 CHEMBL1574208
921 . 1 18 20 0.55 s1:c2:c3:c:c:c:c:c:3:o:c(:c:2:c:c:1-C(-N-C)=O)=O
#   query=CHEMBL377042 num hits=100 minimum score=0.80 
#  Using CHEMBL377042 CHEMBL212053 CHEMBL210191 CHEMBL209110 CHEMBL209172 CHEMBL210926 CHEMBL472496 CHEMBL208551 CHEMBL212013 CHEMBL377588 CHEMBL208845 CHEMBL377241 CHEMBL379927 CHEMBL211340 CHEMBL208720 CHEMBL379933 CHEMBL379829 CHEMBL500213 CHEMBL508484 CHEMBL451150 CHEMBL1831050 CHEMBL1163210 CHEMBL468719 CHEMBL524689 CHEMBL1165669 CHEMBL508136 CHEMBL500136 CHEMBL1288711 CHEMBL502056 CHEMBL1185860 CHEMBL125858 CHEMBL153664 CHEMBL302129 CHEMBL304800 CHEMBL347064 CHEMBL436308 CHEMBL446009 CHEMBL504215 CHEMBL510609 CHEMBL525255 CHEMBL526001 CHEMBL538943 CHEMBL499674 CHEMBL505476 CHEMBL450894 CHEMBL505688 CHEMBL504496 CHEMBL479913 CHEMBL442722 CHEMBL507238 CHEMBL340634 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL1831051 CHEMBL1187863 CHEMBL1187512 CHEMBL394317 CHEMBL394318 CHEMBL407914 CHEMBL409245 CHEMBL498890 CHEMBL499474 CHEMBL1187552 CHEMBL1195243 CHEMBL1187355
922 . 1 5 4 0.08 c(-C)(:c):c:c
#   query=CHEMBL1573155 num hits=22 minimum score=0.80 
#  Using CHEMBL1573155 CHEMBL1521908 CHEMBL1711983 CHEMBL1409732 CHEMBL1406769 CHEMBL1871707 CHEMBL1549185 CHEMBL1725664 CHEMBL1705065 CHEMBL1602797 CHEMBL1544510 CHEMBL1583354 CHEMBL1378130 CHEMBL1906650 CHEMBL1299483 CHEMBL1304906 CHEMBL1724475 CHEMBL1470765 CHEMBL1394743 CHEMBL1362131 CHEMBL1350730 CHEMBL1901073
923 . 1 13 13 0.11 O-c1:c:c:c:c:c:1-N(-C-C)-C(-C)=O
#   query=CHEMBL417463 num hits=100 minimum score=0.87 
#  Using CHEMBL1207583 CHEMBL417463 CHEMBL23012 CHEMBL1204774 CHEMBL22940 CHEMBL1204771 CHEMBL279505 CHEMBL1206489 CHEMBL25151 CHEMBL1183083 CHEMBL278807 CHEMBL25653 CHEMBL1204800 CHEMBL22252 CHEMBL1204758 CHEMBL22515 CHEMBL1204762 CHEMBL22666 CHEMBL1204765 CHEMBL21421 CHEMBL1204747 CHEMBL282478 CHEMBL1206526 CHEMBL22848 CHEMBL1204770 CHEMBL22347 CHEMBL1204760 CHEMBL22689 CHEMBL1204766 CHEMBL22697 CHEMBL1204767 CHEMBL430533 CHEMBL1207687 CHEMBL278850 CHEMBL1206483 CHEMBL279251 CHEMBL1206488 CHEMBL279227 CHEMBL1206487 CHEMBL22126 CHEMBL1204755 CHEMBL21356 CHEMBL1204745 CHEMBL31692 CHEMBL1204863 CHEMBL277232 CHEMBL1206466 CHEMBL84080 CHEMBL1223 CHEMBL22611 CHEMBL1204763 CHEMBL1200651 CHEMBL1741403 CHEMBL41048 CHEMBL83881 CHEMBL42268 CHEMBL1396177 CHEMBL281713 CHEMBL1206519 CHEMBL232958 CHEMBL1200758 CHEMBL1082 CHEMBL287329 CHEMBL1206608 CHEMBL615 CHEMBL1200852 CHEMBL117967 CHEMBL1214 CHEMBL606260 CHEMBL460099 CHEMBL1395024 CHEMBL325024 CHEMBL52111 CHEMBL156602 CHEMBL1398079 CHEMBL117493 CHEMBL1200356 CHEMBL1477112 CHEMBL1539961 CHEMBL78043 CHEMBL74501 CHEMBL356512 CHEMBL323354 CHEMBL1905582 CHEMBL1549651 CHEMBL1200936 CHEMBL344081 CHEMBL73833 CHEMBL1886659 CHEMBL1306406 CHEMBL1095283 CHEMBL1867044 CHEMBL1373667 CHEMBL416946 CHEMBL1207578 CHEMBL1164 CHEMBL575 CHEMBL51952 CHEMBL421414 CHEMBL1902955
924 . 1 14 15 0.28 S1-C(-C)(-C)-C(-N2-C(-C(-N)-C-1-2)=O)-C(-O)=O
#   query=CHEMBL56890 num hits=10 minimum score=0.81 
#  Using CHEMBL56890 CHEMBL56650 CHEMBL56346 CHEMBL56447 CHEMBL59098 CHEMBL56561 CHEMBL56499 CHEMBL292697 CHEMBL454323 CHEMBL56345
925 . 1 18 20 0.26 o1:c2:c:c:c:c:c:2:c(:c:c:1-C-c1:c:c:c:c:c:1)=O
## Total: 925/874.1s (1.1/s) Complete: 911/454.1s (2.0/s) Incomplete: 0/0.0s Fail: 14 Kill: 0
#   query=CHEMBL1906991 num hits=100 minimum score=0.81 
#  Using CHEMBL1906991 CHEMBL1883266 CHEMBL97626 CHEMBL319059 CHEMBL94813 CHEMBL94754 CHEMBL1617293 CHEMBL95055 CHEMBL95627 CHEMBL98121 CHEMBL98021 CHEMBL317346 CHEMBL33739 CHEMBL1345159 CHEMBL262765 CHEMBL1893299 CHEMBL97255 CHEMBL94649 CHEMBL97791 CHEMBL318423 CHEMBL100435 CHEMBL421374 CHEMBL97654 CHEMBL97244 CHEMBL318490 CHEMBL97010 CHEMBL94768 CHEMBL97526 CHEMBL441070 CHEMBL95789 CHEMBL95056 CHEMBL581257 CHEMBL327530 CHEMBL96379 CHEMBL98230 CHEMBL96722 CHEMBL95526 CHEMBL317593 CHEMBL97412 CHEMBL329388 CHEMBL94760 CHEMBL95713 CHEMBL94476 CHEMBL95697 CHEMBL94509 CHEMBL333873 CHEMBL95338 CHEMBL120094 CHEMBL34043 CHEMBL34680 CHEMBL542846 CHEMBL33389 CHEMBL553504 CHEMBL97476 CHEMBL30370 CHEMBL97680 CHEMBL526021 CHEMBL319954 CHEMBL316903 CHEMBL97031 CHEMBL417345 CHEMBL7130 CHEMBL1189918 CHEMBL119315 CHEMBL284133 CHEMBL1898254 CHEMBL94999 CHEMBL266573 CHEMBL98518 CHEMBL367266 CHEMBL542605 CHEMBL33677 CHEMBL542608 CHEMBL32304 CHEMBL34794 CHEMBL541544 CHEMBL548665 CHEMBL555478 CHEMBL543074 CHEMBL96976 CHEMBL97391 CHEMBL420263 CHEMBL419709 CHEMBL329297 CHEMBL6666 CHEMBL95028 CHEMBL97346 CHEMBL92583 CHEMBL97172 CHEMBL548370 CHEMBL329489 CHEMBL94463 CHEMBL94833 CHEMBL587564 CHEMBL534169 CHEMBL97298 CHEMBL328793 CHEMBL94475 CHEMBL94818 CHEMBL97704
926 . 1 16 17 0.29 N1(-c2:c:c:c:c:c:2)-C(-N)=N-C(-N)=N-C-1(-C)-C
#   query=CHEMBL374782 num hits=20 minimum score=0.81 
#  Using CHEMBL374782 CHEMBL376067 CHEMBL216914 CHEMBL219915 CHEMBL374646 CHEMBL375989 CHEMBL434753 CHEMBL219425 CHEMBL216452 CHEMBL219372 CHEMBL248597 CHEMBL216918 CHEMBL219131 CHEMBL387126 CHEMBL219206 CHEMBL216859 CHEMBL218912 CHEMBL385554 CHEMBL248605 CHEMBL216860
927 . 1 26 28 1.99 S(-n1:c2:c:c:c(-Cl):c:c:2:c2:c:c:c(-C(-C)-C(-O)=O):c:c:1:2)(-c:c:c:c)(=O)=O
#   query=CHEMBL1880320 num hits=12 minimum score=0.84 
#  Using CHEMBL1880320 CHEMBL1409709 CHEMBL1704986 CHEMBL1440413 CHEMBL1888862 CHEMBL1436155 CHEMBL1554905 CHEMBL1611057 CHEMBL1559855 CHEMBL1473180 CHEMBL1887790 CHEMBL1555353
928 . 1 29 32 1.03 N1(-C-C-N(-C-c2:o:c:c(-O-C-c3:c:c:c:c:c:3):c(:c:2)=O)-C-C-1)-C(-c1:o:c:c:c:1)=O
#   query=CHEMBL1546434 num hits=6 minimum score=0.90 
#  Using CHEMBL1546434 CHEMBL1360215 CHEMBL1308087 CHEMBL1505694 CHEMBL1300205 CHEMBL1574067
929 . 1 20 21 0.13 S-C(-N(-c1:c:c:c:c:c:1)-C-c1:c(-C):n:o:c:1-C)=N-C-C
#   query=CHEMBL370298 num hits=100 minimum score=0.94 
#  Using CHEMBL370298 CHEMBL234370 CHEMBL233515 CHEMBL234369 CHEMBL395914 CHEMBL232288 CHEMBL234161 CHEMBL233289 CHEMBL429072 CHEMBL233719 CHEMBL393936 CHEMBL234160 CHEMBL233743 CHEMBL392274 CHEMBL233742 CHEMBL233950 CHEMBL392484 CHEMBL393956 CHEMBL231662 CHEMBL465278 CHEMBL392236 CHEMBL231894 CHEMBL233949 CHEMBL232523 CHEMBL392237 CHEMBL181102 CHEMBL233948 CHEMBL234372 CHEMBL393955 CHEMBL232104 CHEMBL392715 CHEMBL232669 CHEMBL437565 CHEMBL232517 CHEMBL234578 CHEMBL194447 CHEMBL231681 CHEMBL392090 CHEMBL397405 CHEMBL193034 CHEMBL231680 CHEMBL393790 CHEMBL442075 CHEMBL1162959 CHEMBL234796 CHEMBL233941 CHEMBL232122 CHEMBL231805 CHEMBL231898 CHEMBL393970 CHEMBL231895 CHEMBL233730 CHEMBL394086 CHEMBL234151 CHEMBL429443 CHEMBL232484 CHEMBL234975 CHEMBL394085 CHEMBL395217 CHEMBL399827 CHEMBL231685 CHEMBL398057 CHEMBL183536 CHEMBL411803 CHEMBL233509 CHEMBL393371 CHEMBL265603 CHEMBL233744 CHEMBL234359 CHEMBL394407 CHEMBL394146 CHEMBL397861 CHEMBL484456 CHEMBL395222 CHEMBL233718 CHEMBL460522 CHEMBL233922 CHEMBL234792 CHEMBL233921 CHEMBL393420 CHEMBL233717 CHEMBL182888 CHEMBL234561 CHEMBL232279 CHEMBL233290 CHEMBL234757 CHEMBL392714 CHEMBL394696 CHEMBL398140 CHEMBL255075 CHEMBL233715 CHEMBL392235 CHEMBL234756 CHEMBL191843 CHEMBL393326 CHEMBL232078 CHEMBL232877 CHEMBL234798 CHEMBL391066 CHEMBL234325
930 . 1 26 28 3.15 S(-N(-C-C)-C1-C-c2:c:c(-C):c:c:c:2-N(-C-c2:n:c:n:c:2)-C-1)(-c:n:c)(=O)=O
#   query=CHEMBL1404845 num hits=100 minimum score=0.81 
#  Using CHEMBL1404845 CHEMBL1497910 CHEMBL1567186 CHEMBL1582896 CHEMBL1348914 CHEMBL1424496 CHEMBL1413627 CHEMBL1556758 CHEMBL1441631 CHEMBL1487909 CHEMBL1542464 CHEMBL1306898 CHEMBL1489436 CHEMBL1742381 CHEMBL1363888 CHEMBL1867036 CHEMBL1373482 CHEMBL1895883 CHEMBL1441161 CHEMBL1601168 CHEMBL1447150 CHEMBL1540394 CHEMBL1594361 CHEMBL1606151 CHEMBL1728356 CHEMBL1305928 CHEMBL1874215 CHEMBL1514564 CHEMBL1891337 CHEMBL1514436 CHEMBL1708763 CHEMBL1452562 CHEMBL1721782 CHEMBL1476629 CHEMBL1425037 CHEMBL1585428 CHEMBL1592502 CHEMBL1605760 CHEMBL1437092 CHEMBL115846 CHEMBL117992 CHEMBL1567633 CHEMBL175288 CHEMBL1318258 CHEMBL206791 CHEMBL1592539 CHEMBL132445 CHEMBL336131 CHEMBL419970 CHEMBL335956 CHEMBL130675 CHEMBL1707389 CHEMBL1553938 CHEMBL1893143 CHEMBL1317725 CHEMBL1397944 CHEMBL1398364 CHEMBL131708 CHEMBL1315846 CHEMBL1713634 CHEMBL130618 CHEMBL130105 CHEMBL336515 CHEMBL1557090 CHEMBL1453877 CHEMBL1598911 CHEMBL207066 CHEMBL439795 CHEMBL131274 CHEMBL207573 CHEMBL208177 CHEMBL1375087 CHEMBL1613376 CHEMBL207665 CHEMBL1598481 CHEMBL1573104 CHEMBL339814 CHEMBL335687 CHEMBL133271 CHEMBL335430 CHEMBL1401963 CHEMBL1453482 CHEMBL1502011 CHEMBL334882 CHEMBL130051 CHEMBL1568164 CHEMBL1607976 CHEMBL130619 CHEMBL1486979 CHEMBL132286 CHEMBL1451496 CHEMBL1704478 CHEMBL1565704 CHEMBL1712085 CHEMBL131225 CHEMBL131160 CHEMBL128822 CHEMBL1440635 CHEMBL1526040 CHEMBL1417927
931 . 1 14 14 0.20 O=c1:n(-C-C):n:c(-c(:c):c:c:c):c:c:1
#   query=CHEMBL1893312 num hits=100 minimum score=0.89 
#  Using CHEMBL1893312 CHEMBL1879968 CHEMBL1866398 CHEMBL1610815 CHEMBL1524518 CHEMBL1866045 CHEMBL1534649 CHEMBL1522665 CHEMBL1571737 CHEMBL1713656 CHEMBL1885592 CHEMBL1893964 CHEMBL1611567 CHEMBL1512288 CHEMBL1878353 CHEMBL1473052 CHEMBL1446684 CHEMBL1900675 CHEMBL1552843 CHEMBL1495393 CHEMBL1889699 CHEMBL1879222 CHEMBL1321631 CHEMBL1882239 CHEMBL1711570 CHEMBL1324693 CHEMBL1606505 CHEMBL1590172 CHEMBL1708926 CHEMBL1896593 CHEMBL1736593 CHEMBL1704920 CHEMBL1354823 CHEMBL1539799 CHEMBL1874530 CHEMBL1552255 CHEMBL1436373 CHEMBL1357473 CHEMBL1870643 CHEMBL1524065 CHEMBL1873077 CHEMBL1894241 CHEMBL1396433 CHEMBL1872721 CHEMBL1357653 CHEMBL1323103 CHEMBL1876071 CHEMBL1564842 CHEMBL1734730 CHEMBL1516115 CHEMBL1728814 CHEMBL1727279 CHEMBL1900124 CHEMBL1736361 CHEMBL1892418 CHEMBL1865945 CHEMBL1415802 CHEMBL1551994 CHEMBL1382931 CHEMBL1705099 CHEMBL1329076 CHEMBL1590984 CHEMBL1513423 CHEMBL1713394 CHEMBL1730722 CHEMBL1482754 CHEMBL1886803 CHEMBL1727761 CHEMBL1472616 CHEMBL1593358 CHEMBL1905551 CHEMBL1891030 CHEMBL1437383 CHEMBL1866257 CHEMBL1534859 CHEMBL1716377 CHEMBL1713015 CHEMBL1512925 CHEMBL1864043 CHEMBL1366429 CHEMBL1715673 CHEMBL1355554 CHEMBL1881359 CHEMBL1592600 CHEMBL1512779 CHEMBL1395233 CHEMBL1360070 CHEMBL1441586 CHEMBL1424720 CHEMBL1573267 CHEMBL1451155 CHEMBL1866223 CHEMBL1732497 CHEMBL1524510 CHEMBL1733696 CHEMBL1875094 CHEMBL1729382 CHEMBL1720896 CHEMBL1721686 CHEMBL1703315
932 . 1 21 22 0.50 O=C(-N(-C)-c1:c(:n:c(:n(-C-c2:c:c:c:c:c:2):c:1-N)=O)=O)-C
#   query=CHEMBL1681835 num hits=77 minimum score=0.81 
#  Using CHEMBL1681835 CHEMBL1681882 CHEMBL1681841 CHEMBL1681884 CHEMBL1681874 CHEMBL1681868 CHEMBL1681843 CHEMBL1681869 CHEMBL472288 CHEMBL1681836 CHEMBL1681867 CHEMBL1681875 CHEMBL1681832 CHEMBL1681873 CHEMBL1681878 CHEMBL1681883 CHEMBL1681872 CHEMBL1681849 CHEMBL1681833 CHEMBL1681845 CHEMBL1681870 CHEMBL571377 CHEMBL1681879 CHEMBL1681858 CHEMBL565761 CHEMBL569117 CHEMBL1681837 CHEMBL1681854 CHEMBL579195 CHEMBL577409 CHEMBL1681848 CHEMBL1681838 CHEMBL1681839 CHEMBL1681871 CHEMBL1681846 CHEMBL1681880 CHEMBL1681840 CHEMBL576841 CHEMBL578779 CHEMBL1681842 CHEMBL1681851 CHEMBL570734 CHEMBL565980 CHEMBL1681863 CHEMBL1681864 CHEMBL1681834 CHEMBL1681862 CHEMBL1681844 CHEMBL1681877 CHEMBL1681859 CHEMBL565760 CHEMBL1681881 CHEMBL1681856 CHEMBL568668 CHEMBL571815 CHEMBL565968 CHEMBL531840 CHEMBL1681857 CHEMBL565559 CHEMBL1681847 CHEMBL565970 CHEMBL571467 CHEMBL578546 CHEMBL571289 CHEMBL568676 CHEMBL587391 CHEMBL587013 CHEMBL576842 CHEMBL1681861 CHEMBL1681876 CHEMBL583651 CHEMBL525653 CHEMBL570356 CHEMBL565979 CHEMBL570509 CHEMBL1681853 CHEMBL532800
933 . 1 11 11 0.15 N(-C)(-c1:n:c:c(-C):c:c:1)-C-C
#   query=CHEMBL1464185 num hits=2 minimum score=0.83 
#  Using CHEMBL1464185 CHEMBL80049
934 . 1 16 17 0.05 O=C(-N1-C-C-C(-C-c2:c:c:c:c:c:2)-C-C-1)-C
#   query=CHEMBL1596163 num hits=2 minimum score=0.81 
#  Using CHEMBL1596163 CHEMBL1470621
935 . 1 17 18 0.09 S(-N1-C-C-N(-C)-C-C-1)(-c1:c:n(-C):n:c:1-C)(=O)=O
#   query=CHEMBL285857 num hits=73 minimum score=0.80 
#  Using CHEMBL285857 CHEMBL34101 CHEMBL281265 CHEMBL281671 CHEMBL31101 CHEMBL432679 CHEMBL33209 CHEMBL30767 CHEMBL286763 CHEMBL30335 CHEMBL30924 CHEMBL282639 CHEMBL30844 CHEMBL30784 CHEMBL283820 CHEMBL289008 CHEMBL536938 CHEMBL31093 CHEMBL368133 CHEMBL285657 CHEMBL33043 CHEMBL30764 CHEMBL281507 CHEMBL30634 CHEMBL537171 CHEMBL558614 CHEMBL30061 CHEMBL30369 CHEMBL1181391 CHEMBL29891 CHEMBL169453 CHEMBL30926 CHEMBL289018 CHEMBL282099 CHEMBL31018 CHEMBL341143 CHEMBL124805 CHEMBL434250 CHEMBL30696 CHEMBL339115 CHEMBL433621 CHEMBL340263 CHEMBL30875 CHEMBL30422 CHEMBL30639 CHEMBL124712 CHEMBL124396 CHEMBL30262 CHEMBL30756 CHEMBL285739 CHEMBL34569 CHEMBL125874 CHEMBL286510 CHEMBL291001 CHEMBL9485 CHEMBL1315743 CHEMBL416944 CHEMBL281728 CHEMBL285559 CHEMBL124764 CHEMBL124459 CHEMBL168855 CHEMBL33200 CHEMBL124802 CHEMBL557997 CHEMBL443781 CHEMBL282149 CHEMBL206025 CHEMBL537834 CHEMBL280832 CHEMBL286847 CHEMBL331413 CHEMBL338929
936 . 1 22 22 0.28 Cl-c1:c:c:c:c(-C(-N-C(-C-C-C=O)-C(-N-C-C-C-C)=O)=O):c:1
#   query=CHEMBL116897 num hits=2 minimum score=0.84 
#  Using CHEMBL116897 CHEMBL325269
937 . 1 38 40 0.24 P(-O-C-c1:c:c:c:c:c:1)(-O-C-c1:c:c:c:c:c:1)(-O-C-C(-O-C-C)-C-S(-O)-C-C(-O-C-c1:c:c:c:c:c:1)=O)=O
#   query=CHEMBL1730520 num hits=76 minimum score=0.80 
#  Using CHEMBL1730520 CHEMBL564289 CHEMBL1596704 CHEMBL294019 CHEMBL304238 CHEMBL57951 CHEMBL1526870 CHEMBL59513 CHEMBL299689 CHEMBL59519 CHEMBL59222 CHEMBL294570 CHEMBL300578 CHEMBL57970 CHEMBL300380 CHEMBL60571 CHEMBL58864 CHEMBL57601 CHEMBL58851 CHEMBL58400 CHEMBL61183 CHEMBL432510 CHEMBL431327 CHEMBL381191 CHEMBL1430424 CHEMBL58605 CHEMBL61041 CHEMBL1867042 CHEMBL61379 CHEMBL293281 CHEMBL59777 CHEMBL59060 CHEMBL294824 CHEMBL58868 CHEMBL59178 CHEMBL1497161 CHEMBL58537 CHEMBL58853 CHEMBL61775 CHEMBL61615 CHEMBL301636 CHEMBL57599 CHEMBL61351 CHEMBL1807101 CHEMBL172870 CHEMBL62018 CHEMBL58167 CHEMBL163210 CHEMBL349437 CHEMBL59382 CHEMBL59561 CHEMBL58852 CHEMBL300374 CHEMBL32301 CHEMBL292766 CHEMBL44214 CHEMBL64037 CHEMBL60120 CHEMBL59246 CHEMBL150774 CHEMBL414595 CHEMBL430331 CHEMBL59055 CHEMBL352070 CHEMBL223363 CHEMBL32248 CHEMBL418299 CHEMBL60125 CHEMBL14637 CHEMBL60176 CHEMBL164410 CHEMBL304645 CHEMBL328055 CHEMBL62634 CHEMBL302668 CHEMBL294136
938 . 1 16 15 0.25 N(-C=O)-C(-C-c(:c):c:c:c:c)-C(-N-C-C)=O
#   query=CHEMBL35588 num hits=20 minimum score=0.80 
#  Using CHEMBL35588 CHEMBL89683 CHEMBL328232 CHEMBL290767 CHEMBL34804 CHEMBL37787 CHEMBL91079 CHEMBL290441 CHEMBL35917 CHEMBL105933 CHEMBL38217 CHEMBL106073 CHEMBL36828 CHEMBL38374 CHEMBL104122 CHEMBL51599 CHEMBL295401 CHEMBL110561 CHEMBL320635 CHEMBL36404
939 . 1 21 24 0.81 N(-c1:c:c:c:c:c:1)-c1:c2:c:c:c:c:c:2:n:c2:c:c:c:c:c:2:1
#   query=CHEMBL362415 num hits=41 minimum score=0.80 
#  Using CHEMBL362415 CHEMBL185060 CHEMBL56064 CHEMBL197830 CHEMBL184809 CHEMBL372638 CHEMBL185612 CHEMBL382533 CHEMBL181428 CHEMBL184633 CHEMBL197725 CHEMBL185061 CHEMBL552980 CHEMBL372326 CHEMBL361465 CHEMBL537233 CHEMBL185591 CHEMBL245024 CHEMBL261281 CHEMBL476140 CHEMBL390486 CHEMBL447432 CHEMBL1097692 CHEMBL539866 CHEMBL243971 CHEMBL539100 CHEMBL245014 CHEMBL406222 CHEMBL537679 CHEMBL245249 CHEMBL1097691 CHEMBL537677 CHEMBL540894 CHEMBL396246 CHEMBL556356 CHEMBL131785 CHEMBL244595 CHEMBL291961 CHEMBL1096353 CHEMBL197526 CHEMBL556785
940 . 1 17 19 0.40 N1-C2-C-C-C-1-C(-c1:c:c(-c(:c):c:c):c:n:c:1)-C-2
#   query=CHEMBL536228 num hits=100 minimum score=0.88 
#  Using CHEMBL536228 CHEMBL530669 CHEMBL549249 CHEMBL582189 CHEMBL580087 CHEMBL536680 CHEMBL580332 CHEMBL529175 CHEMBL581402 CHEMBL530283 CHEMBL537093 CHEMBL547187 CHEMBL71383 CHEMBL534370 CHEMBL305526 CHEMBL308461 CHEMBL71959 CHEMBL302766 CHEMBL589016 CHEMBL71224 CHEMBL587809 CHEMBL71170 CHEMBL531526 CHEMBL70889 CHEMBL71225 CHEMBL553794 CHEMBL588791 CHEMBL527482 CHEMBL531444 CHEMBL348890 CHEMBL1164410 CHEMBL466385 CHEMBL467424 CHEMBL264292 CHEMBL449636 CHEMBL459042 CHEMBL507338 CHEMBL527429 CHEMBL162790 CHEMBL454359 CHEMBL514758 CHEMBL519254 CHEMBL609744 CHEMBL1077671 CHEMBL507712 CHEMBL1077672 CHEMBL129897 CHEMBL558004 CHEMBL607285 CHEMBL607166 CHEMBL607231 CHEMBL607232 CHEMBL608246 CHEMBL610031 CHEMBL405547 CHEMBL268814 CHEMBL409046 CHEMBL413230 CHEMBL385985 CHEMBL411973 CHEMBL1868687 CHEMBL1185860 CHEMBL454875 CHEMBL487840 CHEMBL1808803 CHEMBL1808808 CHEMBL526532 CHEMBL505476 CHEMBL306155 CHEMBL454618 CHEMBL454360 CHEMBL461947 CHEMBL487647 CHEMBL519416 CHEMBL520872 CHEMBL1808815 CHEMBL1808825 CHEMBL520557 CHEMBL1808824 CHEMBL599906 CHEMBL610800 CHEMBL1187494 CHEMBL1356152 CHEMBL453076 CHEMBL1808814 CHEMBL173749 CHEMBL435898 CHEMBL466384 CHEMBL607286 CHEMBL264828 CHEMBL195082 CHEMBL217367 CHEMBL217823 CHEMBL513481 CHEMBL607284 CHEMBL1185303 CHEMBL348410 CHEMBL330751 CHEMBL589220 CHEMBL610014
941 . 1 7 6 0.11 C(-c(:c):c:c)-C-C
#   query=CHEMBL566916 num hits=100 minimum score=0.84 
#  Using CHEMBL566916 CHEMBL568000 CHEMBL567127 CHEMBL584101 CHEMBL567162 CHEMBL567773 CHEMBL566719 CHEMBL585680 CHEMBL566718 CHEMBL582987 CHEMBL566937 CHEMBL567369 CHEMBL567115 CHEMBL566499 CHEMBL567334 CHEMBL565860 CHEMBL566502 CHEMBL566704 CHEMBL566500 CHEMBL567149 CHEMBL566936 CHEMBL585682 CHEMBL566703 CHEMBL583891 CHEMBL582785 CHEMBL566935 CHEMBL567114 CHEMBL582782 CHEMBL583643 CHEMBL566063 CHEMBL583018 CHEMBL568001 CHEMBL585864 CHEMBL568206 CHEMBL566705 CHEMBL568383 CHEMBL568594 CHEMBL567148 CHEMBL570607 CHEMBL566492 CHEMBL566493 CHEMBL585516 CHEMBL566915 CHEMBL567116 CHEMBL567129 CHEMBL229335 CHEMBL229681 CHEMBL1079126 CHEMBL229039 CHEMBL1681929 CHEMBL125858 CHEMBL505476 CHEMBL331714 CHEMBL506768 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL1329308 CHEMBL1688834 CHEMBL141635 CHEMBL455807 CHEMBL173319 CHEMBL174263 CHEMBL367290 CHEMBL353930 CHEMBL292837
942 . 1 5 4 0.12 c(-C)(:c):c:c
#   query=CHEMBL1642223 num hits=26 minimum score=0.80 
#  Using CHEMBL1642223 CHEMBL371487 CHEMBL192739 CHEMBL247031 CHEMBL192166 CHEMBL75283 CHEMBL1642227 CHEMBL192841 CHEMBL73296 CHEMBL535601 CHEMBL195691 CHEMBL192030 CHEMBL401101 CHEMBL248437 CHEMBL535375 CHEMBL1312929 CHEMBL67 CHEMBL43582 CHEMBL43741 CHEMBL47426 CHEMBL86599 CHEMBL87210 CHEMBL86978 CHEMBL87162 CHEMBL381734 CHEMBL74707
943 . 1 12 12 0.09 O(-C)-c1:c:c(-C=C-C):c:c:c:1-O
#   query=CHEMBL1529280 num hits=8 minimum score=0.80 
#  Using CHEMBL1529280 CHEMBL1895708 CHEMBL1710006 CHEMBL507392 CHEMBL1878936 CHEMBL1402557 CHEMBL488651 CHEMBL1726470
944 . 1 13 14 0.08 O=C1-C=C(-c2:c:c:c:c:c:2)-C-C-C-1
#   query=CHEMBL1257585 num hits=85 minimum score=0.80 
#  Using CHEMBL1257585 CHEMBL1256235 CHEMBL1255974 CHEMBL1257354 CHEMBL1257463 CHEMBL1257356 CHEMBL1255975 CHEMBL1257704 CHEMBL1347227 CHEMBL1257464 CHEMBL1257465 CHEMBL1256095 CHEMBL1587608 CHEMBL1456650 CHEMBL1458225 CHEMBL1256369 CHEMBL1517715 CHEMBL1257355 CHEMBL1479243 CHEMBL1256154 CHEMBL1340357 CHEMBL1476063 CHEMBL1712418 CHEMBL1255976 CHEMBL1447689 CHEMBL1496040 CHEMBL523238 CHEMBL1256234 CHEMBL1257234 CHEMBL1256156 CHEMBL1613288 CHEMBL1360852 CHEMBL1350560 CHEMBL1442668 CHEMBL1256096 CHEMBL1256332 CHEMBL1256406 CHEMBL1566426 CHEMBL1423258 CHEMBL1723091 CHEMBL1256097 CHEMBL1257586 CHEMBL1256233 CHEMBL1256371 CHEMBL1256304 CHEMBL1412913 CHEMBL1256333 CHEMBL1256407 CHEMBL1475885 CHEMBL1709631 CHEMBL1451700 CHEMBL1571212 CHEMBL1551266 CHEMBL1332259 CHEMBL1712322 CHEMBL1412575 CHEMBL1257587 CHEMBL1385623 CHEMBL1256334 CHEMBL1255900 CHEMBL1398306 CHEMBL1362128 CHEMBL1256405 CHEMBL1256306 CHEMBL1256305 CHEMBL1331829 CHEMBL1317839 CHEMBL1900979 CHEMBL1901096 CHEMBL1336083 CHEMBL1415034 CHEMBL1487017 CHEMBL1256155 CHEMBL1557295 CHEMBL1873065 CHEMBL1362439 CHEMBL1318000 CHEMBL1314766 CHEMBL486742 CHEMBL519900 CHEMBL1314176 CHEMBL1589988 CHEMBL1902161 CHEMBL1491321 CHEMBL1700865
945 . 1 17 19 0.34 n1(-C-c2:c:c:c:c:c:2):c2:c:c:c:c:c:2:o:c:1=O
#   query=CHEMBL1852198 num hits=100 minimum score=0.80 
#  Using CHEMBL1852198 CHEMBL1852200 CHEMBL1852055 CHEMBL1852106 CHEMBL1852195 CHEMBL1801709 CHEMBL1852143 CHEMBL1852054 CHEMBL1852247 CHEMBL1801705 CHEMBL1852285 CHEMBL1801707 CHEMBL1852048 CHEMBL1852049 CHEMBL1801526 CHEMBL1801702 CHEMBL1852288 CHEMBL1852036 CHEMBL89442 CHEMBL84679 CHEMBL89659 CHEMBL91711 CHEMBL88564 CHEMBL88772 CHEMBL319202 CHEMBL454618 CHEMBL454360 CHEMBL610800 CHEMBL1187863 CHEMBL1187512 CHEMBL449636 CHEMBL459042 CHEMBL507338 CHEMBL498890 CHEMBL499474 CHEMBL527429 CHEMBL1187552 CHEMBL1187355 CHEMBL1360944 CHEMBL1610129 CHEMBL454359 CHEMBL514758 CHEMBL519254 CHEMBL607340 CHEMBL507712 CHEMBL1077259 CHEMBL469027 CHEMBL514366 CHEMBL511773 CHEMBL1801520 CHEMBL222486 CHEMBL373910 CHEMBL524689 CHEMBL525264 CHEMBL508136 CHEMBL268154 CHEMBL500136 CHEMBL1288711 CHEMBL1681929 CHEMBL502056 CHEMBL1185421 CHEMBL170399 CHEMBL265312 CHEMBL302129 CHEMBL347064 CHEMBL384108 CHEMBL449226 CHEMBL454875 CHEMBL487840 CHEMBL508944 CHEMBL510609 CHEMBL510266 CHEMBL525573 CHEMBL538943 CHEMBL538135 CHEMBL553869 CHEMBL1187864 CHEMBL1187447 CHEMBL449190 CHEMBL454043 CHEMBL413675 CHEMBL1185881 CHEMBL502900 CHEMBL299922 CHEMBL455251 CHEMBL505964 CHEMBL502757 CHEMBL367962 CHEMBL469954 CHEMBL1185285 CHEMBL461947 CHEMBL479913 CHEMBL476540 CHEMBL487647 CHEMBL519416 CHEMBL520872 CHEMBL520557 CHEMBL1187494 CHEMBL262681 CHEMBL390173
946 . 1 8 8 0.14 C(-C)-c1:c:c:c:c:c:1
#   query=CHEMBL370190 num hits=100 minimum score=0.85 
#  Using CHEMBL370190 CHEMBL203367 CHEMBL203261 CHEMBL201656 CHEMBL383131 CHEMBL201532 CHEMBL372942 CHEMBL201148 CHEMBL1437761 CHEMBL499917 CHEMBL11490 CHEMBL219146 CHEMBL227864 CHEMBL229732 CHEMBL229630 CHEMBL229631 CHEMBL269151 CHEMBL291436 CHEMBL303077 CHEMBL374591 CHEMBL374592 CHEMBL374593 CHEMBL376399 CHEMBL388083 CHEMBL425660 CHEMBL426362 CHEMBL443339 CHEMBL443385 CHEMBL438481 CHEMBL447924 CHEMBL449921 CHEMBL450118 CHEMBL503282 CHEMBL501887 CHEMBL504431 CHEMBL524306 CHEMBL541933 CHEMBL538874 CHEMBL538444 CHEMBL555758 CHEMBL553111 CHEMBL563785 CHEMBL1190979 CHEMBL501139 CHEMBL504450 CHEMBL269150 CHEMBL438011 CHEMBL556323 CHEMBL388110 CHEMBL1793914 CHEMBL1793919 CHEMBL1793921 CHEMBL1793906 CHEMBL1793908 CHEMBL1793909 CHEMBL1793911 CHEMBL1793915 CHEMBL1793918 CHEMBL1793905 CHEMBL1793907 CHEMBL1793910 CHEMBL1793912 CHEMBL1793916 CHEMBL292396 CHEMBL409245 CHEMBL1709839 CHEMBL503541 CHEMBL504168 CHEMBL557752 CHEMBL1196648 CHEMBL22969 CHEMBL59709 CHEMBL60543 CHEMBL142678 CHEMBL228602 CHEMBL229733 CHEMBL266843 CHEMBL263823 CHEMBL263824 CHEMBL269714 CHEMBL269152 CHEMBL304975 CHEMBL305587 CHEMBL303560 CHEMBL306466 CHEMBL314261 CHEMBL376163 CHEMBL383912 CHEMBL387561 CHEMBL387562 CHEMBL384415 CHEMBL387752 CHEMBL387753 CHEMBL410691 CHEMBL443421 CHEMBL443249 CHEMBL449562 CHEMBL446507 CHEMBL503820 CHEMBL501105
947 . 1 12 11 0.29 N(-c(:c:c):c:c:c)-C(-C)-C-C-C
#   query=CHEMBL1730997 num hits=100 minimum score=0.84 
#  Using CHEMBL1730997 CHEMBL1566765 CHEMBL1894669 CHEMBL1380337 CHEMBL1590690 CHEMBL1396330 CHEMBL1703580 CHEMBL1702845 CHEMBL1374331 CHEMBL1337175 CHEMBL1733575 CHEMBL1477000 CHEMBL1415990 CHEMBL1726597 CHEMBL1906779 CHEMBL1552448 CHEMBL1711751 CHEMBL1704089 CHEMBL1508443 CHEMBL1473783 CHEMBL1531867 CHEMBL1704533 CHEMBL1613643 CHEMBL1326474 CHEMBL1876730 CHEMBL1896587 CHEMBL1314867 CHEMBL1585782 CHEMBL1721248 CHEMBL1438116 CHEMBL1872223 CHEMBL1381221 CHEMBL1719189 CHEMBL1333231 CHEMBL1706615 CHEMBL1596876 CHEMBL1699241 CHEMBL1329658 CHEMBL1450418 CHEMBL1436662 CHEMBL1445778 CHEMBL1474549 CHEMBL1731620 CHEMBL1871637 CHEMBL1880595 CHEMBL1871449 CHEMBL1562800 CHEMBL1515049 CHEMBL1503119 CHEMBL1361265 CHEMBL1870410 CHEMBL1718065 CHEMBL1870134 CHEMBL1318452 CHEMBL1486348 CHEMBL1382599 CHEMBL1870110 CHEMBL1864525 CHEMBL1704460 CHEMBL1462566 CHEMBL1704496 CHEMBL1556678 CHEMBL1513899 CHEMBL1407430 CHEMBL1879931 CHEMBL1879613 CHEMBL1451055 CHEMBL1891017 CHEMBL1378637 CHEMBL1710966 CHEMBL1886583 CHEMBL1612669 CHEMBL1330233 CHEMBL1333100 CHEMBL1307082 CHEMBL1710279 CHEMBL1462998 CHEMBL1440113 CHEMBL1440221 CHEMBL1732672 CHEMBL1338526 CHEMBL1358258 CHEMBL1397456 CHEMBL1341521 CHEMBL1576164 CHEMBL1722935 CHEMBL1699524 CHEMBL1513651 CHEMBL1482738 CHEMBL1341781 CHEMBL1316786 CHEMBL1605505 CHEMBL580734 CHEMBL1366903 CHEMBL1541199 CHEMBL1536467 CHEMBL1473722 CHEMBL1901975 CHEMBL1553841 CHEMBL1598993
948 . 1 18 19 0.44 S(-N(-c1:c:c:c:c:c:1)-C-C)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL491741 num hits=27 minimum score=0.80 
#  Using CHEMBL491741 CHEMBL493437 CHEMBL493436 CHEMBL491369 CHEMBL255536 CHEMBL475368 CHEMBL491370 CHEMBL490917 CHEMBL490118 CHEMBL490117 CHEMBL504419 CHEMBL473020 CHEMBL490918 CHEMBL524108 CHEMBL491740 CHEMBL489714 CHEMBL522647 CHEMBL489741 CHEMBL492101 CHEMBL523478 CHEMBL522967 CHEMBL523112 CHEMBL490696 CHEMBL255787 CHEMBL523319 CHEMBL491102 CHEMBL474645
949 . 1 26 26 0.22 O=C(-N-C(-N-C(-N-c(:c):c:c:c)=N-C#N)-C(-C)(-C)-C)-C-c1:c:c:c:c:c:1
#   query=CHEMBL1318777 num hits=3 minimum score=0.81 
#  Using CHEMBL1318777 CHEMBL1489710 CHEMBL1428850
950 . 1 18 20 0.18 n12:c:c(-C(-O)=O):c:c:c:2:n:c(-c2:c:c:c:c:c:2):c:1
## Total: 950/885.6s (1.1/s) Complete: 936/465.6s (2.0/s) Incomplete: 0/0.0s Fail: 14 Kill: 0
#   query=CHEMBL1508934 num hits=100 minimum score=0.89 
#  Using CHEMBL1508934 CHEMBL1433144 CHEMBL1382882 CHEMBL1306269 CHEMBL1573015 CHEMBL1531594 CHEMBL1390245 CHEMBL1540856 CHEMBL1494534 CHEMBL1543261 CHEMBL524689 CHEMBL508136 CHEMBL500136 CHEMBL1288711 CHEMBL610475 CHEMBL610194 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL1187863 CHEMBL1187512 CHEMBL498890 CHEMBL499474 CHEMBL1077165 CHEMBL1187552 CHEMBL1195243 CHEMBL1187355 CHEMBL504478 CHEMBL507246 CHEMBL608550 CHEMBL1360944 CHEMBL1610129 CHEMBL610762 CHEMBL606762 CHEMBL610758 CHEMBL611346 CHEMBL611347 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL268814 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL409046 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL413230 CHEMBL436898 CHEMBL437607 CHEMBL454044 CHEMBL468719 CHEMBL467872 CHEMBL1207498 CHEMBL525264 CHEMBL1165669 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL438542 CHEMBL413404 CHEMBL414770 CHEMBL412044
951 . 1 4 3 0.07 c(-C)(:c):c
#   query=CHEMBL1897490 num hits=17 minimum score=0.80 
#  Using CHEMBL1897490 CHEMBL1902781 CHEMBL1904727 CHEMBL1884481 CHEMBL1888072 CHEMBL1874783 CHEMBL1894181 CHEMBL1899331 CHEMBL1879977 CHEMBL1875893 CHEMBL1507795 CHEMBL1875125 CHEMBL1898699 CHEMBL1865843 CHEMBL1867744 CHEMBL1872723 CHEMBL1880958
952 . 1 18 19 0.24 n1:c:c:c(-C=C-c(:c:c):c:c:c):c2:c:c:c:c:c:1:2
#   query=CHEMBL1904794 num hits=2 minimum score=0.89 
#  Using CHEMBL1904794 CHEMBL1867977
953 . 1 21 22 0.08 Br-c1:c:c:c(-O-C-C(-N-C-C-C-N2-C-C-C-C-2=O)=O):c:c:1
#   query=CHEMBL123936 num hits=41 minimum score=0.80 
#  Using CHEMBL123936 CHEMBL120893 CHEMBL121374 CHEMBL119822 CHEMBL123280 CHEMBL121102 CHEMBL123361 CHEMBL333313 CHEMBL331404 CHEMBL120814 CHEMBL434791 CHEMBL122995 CHEMBL122994 CHEMBL121549 CHEMBL121524 CHEMBL121604 CHEMBL331004 CHEMBL432831 CHEMBL332376 CHEMBL338058 CHEMBL332894 CHEMBL333686 CHEMBL445315 CHEMBL123302 CHEMBL334174 CHEMBL331390 CHEMBL1743892 CHEMBL121344 CHEMBL121232 CHEMBL121143 CHEMBL121597 CHEMBL121147 CHEMBL121056 CHEMBL331493 CHEMBL121273 CHEMBL121082 CHEMBL54225 CHEMBL55211 CHEMBL417925 CHEMBL441186 CHEMBL441977
954 . 1 12 13 0.13 n1(-C):c:c:c:c2-C(-N)-C-C-C-c:1:2
#   query=CHEMBL322547 num hits=73 minimum score=0.80 
#  Using CHEMBL322547 CHEMBL109248 CHEMBL353560 CHEMBL323791 CHEMBL112770 CHEMBL110064 CHEMBL112417 CHEMBL111023 CHEMBL112314 CHEMBL320763 CHEMBL109474 CHEMBL432974 CHEMBL111218 CHEMBL320124 CHEMBL323485 CHEMBL110904 CHEMBL320569 CHEMBL323175 CHEMBL321831 CHEMBL326685 CHEMBL112777 CHEMBL323989 CHEMBL112877 CHEMBL323951 CHEMBL430683 CHEMBL110053 CHEMBL109478 CHEMBL324685 CHEMBL324586 CHEMBL111612 CHEMBL320254 CHEMBL322799 CHEMBL111611 CHEMBL113472 CHEMBL109926 CHEMBL109778 CHEMBL109206 CHEMBL322732 CHEMBL322537 CHEMBL110695 CHEMBL114074 CHEMBL113589 CHEMBL8736 CHEMBL335423 CHEMBL268864 CHEMBL9313 CHEMBL267279 CHEMBL428644 CHEMBL9050 CHEMBL129220 CHEMBL128061 CHEMBL336272 CHEMBL340575 CHEMBL9334 CHEMBL8923 CHEMBL9139 CHEMBL9502 CHEMBL266354 CHEMBL9212 CHEMBL267695 CHEMBL266594 CHEMBL340190 CHEMBL269141 CHEMBL9119 CHEMBL9342 CHEMBL9040 CHEMBL9495 CHEMBL9488 CHEMBL266337 CHEMBL9141 CHEMBL267761 CHEMBL78985 CHEMBL339969
955 . 1 17 17 0.29 N(-C)(-C-C)-C(-C)-C(-C-c1:c:c:c:c:c:1)-C(-O)=O
#   query=CHEMBL1743303 num hits=15 minimum score=0.80 
#  Using CHEMBL1743303 CHEMBL1312 CHEMBL557 CHEMBL1201119 CHEMBL559 CHEMBL1200785 CHEMBL555 CHEMBL1086183 CHEMBL153476 CHEMBL1083689 CHEMBL291053 CHEMBL556518 CHEMBL151052 CHEMBL182339 CHEMBL153700
956 . 1 20 21 0.20 I-c1:c:c(-C-C-C(-O)=O):c:c:c:1-O-c1:c:c:c(-O):c:c:1
#   query=CHEMBL1865869 num hits=33 minimum score=0.80 
#  Using CHEMBL1865869 CHEMBL1716068 CHEMBL1864042 CHEMBL1877047 CHEMBL1701687 CHEMBL1357957 CHEMBL1573362 CHEMBL1879055 CHEMBL1441914 CHEMBL1703083 CHEMBL1699603 CHEMBL1440233 CHEMBL1317420 CHEMBL1559557 CHEMBL1520303 CHEMBL1873519 CHEMBL1317305 CHEMBL1319864 CHEMBL1893947 CHEMBL1395108 CHEMBL1432904 CHEMBL1900834 CHEMBL1534530 CHEMBL1364800 CHEMBL1456920 CHEMBL1437800 CHEMBL1379102 CHEMBL1437702 CHEMBL1413490 CHEMBL1718888 CHEMBL1355904 CHEMBL1381329 CHEMBL1902316
957 . 1 20 21 0.24 S(-N1-C-C-N(-C(-C-O-C)=O)-C-C-1)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL1790489 num hits=90 minimum score=0.80 
#  Using CHEMBL1790489 CHEMBL1790482 CHEMBL1790481 CHEMBL1790480 CHEMBL1790486 CHEMBL1790487 CHEMBL1790488 CHEMBL261974 CHEMBL267925 CHEMBL412106 CHEMBL409169 CHEMBL1790220 CHEMBL1790211 CHEMBL384185 CHEMBL263868 CHEMBL265632 CHEMBL268219 CHEMBL269091 CHEMBL384777 CHEMBL412469 CHEMBL414516 CHEMBL414259 CHEMBL439294 CHEMBL425972 CHEMBL428325 CHEMBL264885 CHEMBL264469 CHEMBL440820 CHEMBL406950 CHEMBL263709 CHEMBL411241 CHEMBL264135 CHEMBL385646 CHEMBL415164 CHEMBL1790485 CHEMBL410943 CHEMBL1790209 CHEMBL1790222 CHEMBL1790221 CHEMBL384946 CHEMBL262156 CHEMBL265114 CHEMBL405996 CHEMBL437418 CHEMBL439463 CHEMBL262422 CHEMBL415427 CHEMBL414998 CHEMBL386801 CHEMBL412158 CHEMBL441170 CHEMBL414486 CHEMBL386419 CHEMBL263264 CHEMBL265655 CHEMBL411974 CHEMBL439279 CHEMBL405327 CHEMBL275808 CHEMBL264541 CHEMBL405441 CHEMBL406318 CHEMBL267390 CHEMBL1794019 CHEMBL413172 CHEMBL1793851 CHEMBL1793850 CHEMBL1794018 CHEMBL1794021 CHEMBL1793847 CHEMBL441743 CHEMBL1794022 CHEMBL1794020 CHEMBL264111 CHEMBL1793848 CHEMBL1793849 CHEMBL1794017 CHEMBL268408 CHEMBL407075 CHEMBL407851 CHEMBL437808 CHEMBL262717 CHEMBL410406 CHEMBL406672 CHEMBL263472 CHEMBL413881 CHEMBL429878 CHEMBL413712 CHEMBL428100 CHEMBL524340
958 F -1 -1 -1 30.00 -
#   query=CHEMBL560498 num hits=75 minimum score=0.80 
#  Using CHEMBL560498 CHEMBL557073 CHEMBL561229 CHEMBL560631 CHEMBL561431 CHEMBL561897 CHEMBL549938 CHEMBL561032 CHEMBL550423 CHEMBL562494 CHEMBL552386 CHEMBL563464 CHEMBL564602 CHEMBL564174 CHEMBL560433 CHEMBL559505 CHEMBL558278 CHEMBL564851 CHEMBL560354 CHEMBL560434 CHEMBL554942 CHEMBL552092 CHEMBL558281 CHEMBL550891 CHEMBL560231 CHEMBL562688 CHEMBL557074 CHEMBL549813 CHEMBL364123 CHEMBL310751 CHEMBL188999 CHEMBL554523 CHEMBL360403 CHEMBL476334 CHEMBL186169 CHEMBL362082 CHEMBL287906 CHEMBL557701 CHEMBL560847 CHEMBL551792 CHEMBL365299 CHEMBL105504 CHEMBL478857 CHEMBL559916 CHEMBL518439 CHEMBL189188 CHEMBL13376 CHEMBL363063 CHEMBL188418 CHEMBL273606 CHEMBL40847 CHEMBL39842 CHEMBL564407 CHEMBL552088 CHEMBL39419 CHEMBL36927 CHEMBL561349 CHEMBL41413 CHEMBL289397 CHEMBL565042 CHEMBL287716 CHEMBL441016 CHEMBL279206 CHEMBL562704 CHEMBL68382 CHEMBL81473 CHEMBL550234 CHEMBL69593 CHEMBL540759 CHEMBL552087 CHEMBL563929 CHEMBL289613 CHEMBL39559 CHEMBL479070 CHEMBL220210
959 . 1 17 19 0.42 n1:c:c(-C(-c2:c:c:c:c:c:2)=O):c2:c:c:c:c:c:1:2
#   query=CHEMBL595277 num hits=14 minimum score=0.81 
#  Using CHEMBL595277 CHEMBL594102 CHEMBL594101 CHEMBL592925 CHEMBL611011 CHEMBL609272 CHEMBL593386 CHEMBL596423 CHEMBL610172 CHEMBL594319 CHEMBL594812 CHEMBL593882 CHEMBL1092195 CHEMBL592926
960 . 1 12 12 0.05 N(-C-C)-C(-c1:c:c:c:c:c:1-O)=O
#   query=CHEMBL1367231 num hits=5 minimum score=0.80 
#  Using CHEMBL1367231 CHEMBL1565601 CHEMBL579013 CHEMBL1078574 CHEMBL97990
961 . 1 12 13 0.05 N1(-c2:c:c:c:c:c:2)-C-C-C-C-1=O
#   query=CHEMBL525996 num hits=100 minimum score=0.86 
#  Using CHEMBL525996 CHEMBL484517 CHEMBL526528 CHEMBL500912 CHEMBL500671 CHEMBL500913 CHEMBL484110 CHEMBL484310 CHEMBL1808810 CHEMBL1808811 CHEMBL1808813 CHEMBL1808820 CHEMBL1808817 CHEMBL1808809 CHEMBL1808818 CHEMBL1808821 CHEMBL1808823 CHEMBL525264 CHEMBL268154 CHEMBL1697757 CHEMBL1808830 CHEMBL1808831 CHEMBL1808828 CHEMBL1808812 CHEMBL1808822 CHEMBL1808819 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL1187863 CHEMBL1187512 CHEMBL292396 CHEMBL394317 CHEMBL394318 CHEMBL409245 CHEMBL449636 CHEMBL459042 CHEMBL507338 CHEMBL498890 CHEMBL499474 CHEMBL527429 CHEMBL1077165 CHEMBL1187552 CHEMBL409210 CHEMBL406900 CHEMBL1187355 CHEMBL240194 CHEMBL1269163 CHEMBL1360944 CHEMBL1610129 CHEMBL1709839 CHEMBL610762 CHEMBL241293 CHEMBL439257 CHEMBL1161978 CHEMBL1185344 CHEMBL404963 CHEMBL1808816 CHEMBL409284 CHEMBL1723021 CHEMBL239177 CHEMBL509235 CHEMBL1808829 CHEMBL1808827 CHEMBL1163210 CHEMBL263314
962 . 1 5 4 0.10 c(-C)(:c):c:c
#   query=CHEMBL1905016 num hits=100 minimum score=0.84 
#  Using CHEMBL1905016 CHEMBL1895019 CHEMBL1878127 CHEMBL1312524 CHEMBL1515580 CHEMBL1884850 CHEMBL1889824 CHEMBL1300490 CHEMBL1886271 CHEMBL1736284 CHEMBL1888520 CHEMBL1707675 CHEMBL1346288 CHEMBL1868513 CHEMBL1866994 CHEMBL1542041 CHEMBL1708226 CHEMBL1865733 CHEMBL1868539 CHEMBL1897312 CHEMBL1869368 CHEMBL1865775 CHEMBL1884115 CHEMBL1889413 CHEMBL1869641 CHEMBL1869366 CHEMBL1899207 CHEMBL1892958 CHEMBL1716165 CHEMBL1698357 CHEMBL1722466 CHEMBL1889759 CHEMBL1734225 CHEMBL1889299 CHEMBL1894199 CHEMBL1879662 CHEMBL1714577 CHEMBL1707049 CHEMBL1875962 CHEMBL1719427 CHEMBL1887010 CHEMBL1867643 CHEMBL1896074 CHEMBL1883130 CHEMBL1724393 CHEMBL1895891 CHEMBL1736058 CHEMBL1872054 CHEMBL1904193 CHEMBL1904219 CHEMBL1873632 CHEMBL1893320 CHEMBL1872299 CHEMBL1876565 CHEMBL1482127 CHEMBL1869741 CHEMBL1887391 CHEMBL1901987 CHEMBL1874559 CHEMBL1871383 CHEMBL1866087 CHEMBL1359728 CHEMBL143454 CHEMBL140581 CHEMBL1735531 CHEMBL1735329 CHEMBL341875 CHEMBL143818 CHEMBL1867052 CHEMBL1875201 CHEMBL142874 CHEMBL342526 CHEMBL1888547 CHEMBL141303 CHEMBL344500 CHEMBL142938 CHEMBL143236 CHEMBL143627 CHEMBL141981 CHEMBL1443035 CHEMBL343426 CHEMBL358561 CHEMBL358995 CHEMBL343993 CHEMBL1873002 CHEMBL140578 CHEMBL142820 CHEMBL143087 CHEMBL359405 CHEMBL143222 CHEMBL1892394 CHEMBL1437250 CHEMBL1889463 CHEMBL342047 CHEMBL424299 CHEMBL1714422 CHEMBL344553 CHEMBL78015 CHEMBL1397273 CHEMBL1454250
963 . 1 10 10 0.10 O=C-C-C-c1:c:c:c:c:c:1
#   query=CHEMBL1611609 num hits=6 minimum score=0.81 
#  Using CHEMBL1611609 CHEMBL1317393 CHEMBL1591029 CHEMBL1436340 CHEMBL1493856 CHEMBL1416918
964 . 1 20 20 0.06 S(-C)-C-C-C(-N-C(-c1:c:c:c:c:c:1)=O)-C(-O-C-C=O)=O
#   query=CHEMBL1702180 num hits=100 minimum score=0.85 
#  Using CHEMBL1702180 CHEMBL1893539 CHEMBL1866444 CHEMBL1718969 CHEMBL1728603 CHEMBL1709321 CHEMBL1445434 CHEMBL1465102 CHEMBL1415574 CHEMBL1610899 CHEMBL1345670 CHEMBL1538552 CHEMBL1347222 CHEMBL1479074 CHEMBL1701535 CHEMBL1865807 CHEMBL1466876 CHEMBL1559186 CHEMBL1320638 CHEMBL1488777 CHEMBL1432414 CHEMBL1461931 CHEMBL1382171 CHEMBL1606947 CHEMBL1422002 CHEMBL1539405 CHEMBL1868437 CHEMBL1878821 CHEMBL1497317 CHEMBL1361025 CHEMBL1464118 CHEMBL1335328 CHEMBL1524590 CHEMBL1303529 CHEMBL1344343 CHEMBL1340455 CHEMBL1537193 CHEMBL1415920 CHEMBL1593872 CHEMBL1563774 CHEMBL1368754 CHEMBL1342242 CHEMBL1487984 CHEMBL1881190 CHEMBL1565830 CHEMBL26648 CHEMBL277291 CHEMBL291679 CHEMBL300071 CHEMBL1558588 CHEMBL410574 CHEMBL27024 CHEMBL56873 CHEMBL282565 CHEMBL416192 CHEMBL26708 CHEMBL27927 CHEMBL28116 CHEMBL27488 CHEMBL54633 CHEMBL59475 CHEMBL282107 CHEMBL282518 CHEMBL446399 CHEMBL280649 CHEMBL386810 CHEMBL611140 CHEMBL611403 CHEMBL414603 CHEMBL409172 CHEMBL515956 CHEMBL1892453 CHEMBL292396 CHEMBL452819 CHEMBL459041 CHEMBL453077 CHEMBL455592 CHEMBL503671 CHEMBL609744 CHEMBL498978 CHEMBL469027 CHEMBL514366 CHEMBL511773 CHEMBL385316 CHEMBL611404 CHEMBL611406 CHEMBL611143 CHEMBL129897 CHEMBL301037 CHEMBL319964 CHEMBL335936 CHEMBL610620 CHEMBL334970 CHEMBL422258 CHEMBL268814 CHEMBL409046 CHEMBL413230 CHEMBL454044 CHEMBL525264 CHEMBL385985
965 . 1 6 5 0.08 n(:c):c:c(-C):c
#   query=CHEMBL1183996 num hits=100 minimum score=0.91 
#  Using CHEMBL1183996 CHEMBL90007 CHEMBL120623 CHEMBL329118 CHEMBL330568 CHEMBL88607 CHEMBL313395 CHEMBL325722 CHEMBL92164 CHEMBL315865 CHEMBL330784 CHEMBL118776 CHEMBL329811 CHEMBL120801 CHEMBL330491 CHEMBL333788 CHEMBL90486 CHEMBL119684 CHEMBL120184 CHEMBL91188 CHEMBL118673 CHEMBL332583 CHEMBL118368 CHEMBL325705 CHEMBL120500 CHEMBL334070 CHEMBL330816 CHEMBL120622 CHEMBL326609 CHEMBL331776 CHEMBL1179641 CHEMBL330878 CHEMBL332545 CHEMBL120108 CHEMBL91445 CHEMBL332842 CHEMBL120537 CHEMBL333915 CHEMBL314295 CHEMBL445903 CHEMBL332014 CHEMBL91060 CHEMBL317531 CHEMBL99960 CHEMBL101120 CHEMBL415312 CHEMBL328124 CHEMBL120752 CHEMBL325248 CHEMBL1681929 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL407914 CHEMBL449636 CHEMBL452819 CHEMBL459041 CHEMBL459042 CHEMBL507338 CHEMBL527429 CHEMBL1077165 CHEMBL162790 CHEMBL453077 CHEMBL454359 CHEMBL455592 CHEMBL514758
966 . 1 5 4 0.10 c(-C)(:c):c:c
#   query=CHEMBL335725 num hits=4 minimum score=0.89 
#  Using CHEMBL335725 CHEMBL339382 CHEMBL574448 CHEMBL337723
967 . 1 30 33 1.19 N(-C-c1:c:c:c:c:c:1)-C(-O-C1-C-C-C2(-O-C-2)-C(-C2(-O-C-2-C-C=C(-C)-C)-C)-C-1-O-C)=O
#   query=CHEMBL454856 num hits=79 minimum score=0.80 
#  Using CHEMBL454856 CHEMBL203034 CHEMBL507464 CHEMBL455380 CHEMBL510413 CHEMBL377950 CHEMBL452263 CHEMBL203198 CHEMBL198346 CHEMBL382115 CHEMBL201431 CHEMBL455634 CHEMBL202818 CHEMBL200975 CHEMBL380633 CHEMBL201172 CHEMBL201504 CHEMBL1376612 CHEMBL373243 CHEMBL454857 CHEMBL201122 CHEMBL486424 CHEMBL203143 CHEMBL200076 CHEMBL519052 CHEMBL382124 CHEMBL437127 CHEMBL203310 CHEMBL199607 CHEMBL1478231 CHEMBL455635 CHEMBL370019 CHEMBL381377 CHEMBL382566 CHEMBL455379 CHEMBL200010 CHEMBL486224 CHEMBL508766 CHEMBL508196 CHEMBL509597 CHEMBL201173 CHEMBL200009 CHEMBL203087 CHEMBL201476 CHEMBL452514 CHEMBL510881 CHEMBL454595 CHEMBL452256 CHEMBL454336 CHEMBL454334 CHEMBL201484 CHEMBL452519 CHEMBL201628 CHEMBL486230 CHEMBL486229 CHEMBL382912 CHEMBL381118 CHEMBL508729 CHEMBL380689 CHEMBL452518 CHEMBL454858 CHEMBL508728 CHEMBL257199 CHEMBL520868 CHEMBL452261 CHEMBL454081 CHEMBL451752 CHEMBL256999 CHEMBL454335 CHEMBL486425 CHEMBL219300 CHEMBL452517 CHEMBL507465 CHEMBL452012 CHEMBL510059 CHEMBL1320151 CHEMBL1215100 CHEMBL1427870 CHEMBL218356
968 . 1 16 16 0.15 S-c1:n:c(-N):c(-C#N):c(-c:c:c:c):c:1-C#N
#   query=CHEMBL574919 num hits=100 minimum score=0.86 
#  Using CHEMBL574919 CHEMBL574918 CHEMBL575106 CHEMBL572923 CHEMBL577395 CHEMBL574898 CHEMBL575951 CHEMBL575583 CHEMBL99779 CHEMBL586055 CHEMBL568703 CHEMBL577566 CHEMBL316485 CHEMBL97844 CHEMBL317539 CHEMBL317964 CHEMBL329505 CHEMBL120941 CHEMBL346406 CHEMBL299756 CHEMBL572922 CHEMBL121958 CHEMBL252529 CHEMBL253355 CHEMBL120030 CHEMBL419054 CHEMBL121492 CHEMBL98501 CHEMBL119989 CHEMBL253793 CHEMBL253575 CHEMBL264177 CHEMBL121543 CHEMBL333894 CHEMBL332359 CHEMBL253577 CHEMBL334084 CHEMBL430212 CHEMBL401147 CHEMBL252732 CHEMBL582893 CHEMBL252731 CHEMBL400945 CHEMBL573425 CHEMBL573145 CHEMBL325654 CHEMBL565663 CHEMBL578640 CHEMBL317150 CHEMBL253576 CHEMBL328194 CHEMBL575107 CHEMBL120664 CHEMBL121957 CHEMBL583199 CHEMBL400180 CHEMBL400944 CHEMBL253792 CHEMBL254001 CHEMBL100309 CHEMBL254000 CHEMBL254208 CHEMBL253354 CHEMBL95827 CHEMBL116545 CHEMBL431634 CHEMBL260119 CHEMBL100485 CHEMBL317562 CHEMBL331190 CHEMBL119932 CHEMBL400365 CHEMBL260136 CHEMBL556596 CHEMBL440992 CHEMBL120355 CHEMBL325403 CHEMBL98153 CHEMBL430574 CHEMBL545053 CHEMBL99423 CHEMBL50894 CHEMBL400541 CHEMBL260138 CHEMBL319373 CHEMBL575138 CHEMBL520576 CHEMBL98554 CHEMBL318471 CHEMBL574233 CHEMBL331000 CHEMBL332678 CHEMBL329063 CHEMBL1782169 CHEMBL318911 CHEMBL330398 CHEMBL95477 CHEMBL420455 CHEMBL296586 CHEMBL318208
969 . 1 16 16 0.49 N(-c(:c:c):c(-c1:n:c(:c:c):c(:c):c:1):c)-C-C
#   query=CHEMBL531311 num hits=6 minimum score=0.80 
#  Using CHEMBL531311 CHEMBL1313194 CHEMBL56782 CHEMBL192214 CHEMBL371851 CHEMBL191007
970 . 1 17 18 0.20 O=C(-N-C-C-C-C)-c1:c2:c:c:c:c:c:2:n(-C):c:1
#   query=CHEMBL1881953 num hits=6 minimum score=0.94 
#  Using CHEMBL1881953 CHEMBL1877469 CHEMBL1344739 CHEMBL1889670 CHEMBL1334787 CHEMBL1332183
971 . 1 25 28 0.48 O=C(-N-c1:s:c(-S-C-c2:c:c:c:c:c:2):n:n:1)-c1:c:c:c2:n:c:s:c:2:c:1
#   query=CHEMBL570850 num hits=31 minimum score=0.80 
#  Using CHEMBL570850 CHEMBL568785 CHEMBL584945 CHEMBL569761 CHEMBL569028 CHEMBL569530 CHEMBL584933 CHEMBL570001 CHEMBL570673 CHEMBL583671 CHEMBL585197 CHEMBL569726 CHEMBL569756 CHEMBL583453 CHEMBL570460 CHEMBL570204 CHEMBL570005 CHEMBL568819 CHEMBL570619 CHEMBL569772 CHEMBL570235 CHEMBL569727 CHEMBL584946 CHEMBL589973 CHEMBL569537 CHEMBL569521 CHEMBL569719 CHEMBL570653 CHEMBL568783 CHEMBL570009 CHEMBL570670
972 . 1 23 25 0.42 S(-N-c1:c:c:c:c:c:1-O-c1:c:c:c:c:c:1)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL214527 num hits=9 minimum score=0.81 
#  Using CHEMBL214527 CHEMBL385253 CHEMBL386600 CHEMBL441855 CHEMBL215508 CHEMBL212890 CHEMBL215054 CHEMBL213198 CHEMBL425263
973 . 1 25 26 0.29 N(-C-C)(-C-C)-C-C-O-c1:c:c:c(-N-C(-c2:c:c:c:c:c:2)=O):c:c:1-O-C
#   query=CHEMBL1355459 num hits=6 minimum score=0.83 
#  Using CHEMBL1355459 CHEMBL1512625 CHEMBL1480561 CHEMBL1555180 CHEMBL1337743 CHEMBL1864969
974 . 1 22 24 0.30 F-c1:c:c:c:c:c:1-c1:n:n:n:n:1-C-C(-N-c1:c:c:c:c:c:1)=O
#   query=CHEMBL211524 num hits=6 minimum score=0.83 
#  Using CHEMBL211524 CHEMBL209635 CHEMBL154617 CHEMBL211375 CHEMBL211101 CHEMBL212938
975 . 1 24 26 0.25 S(-c1:c:c:c(-c2:n:c:n:c(-c3:c:c:c(-S-C-C):c:c:3):c:2):c:c:1)-C-C
## Total: 975/921.6s (1.1/s) Complete: 960/471.6s (2.0/s) Incomplete: 0/0.0s Fail: 15 Kill: 0
#   query=CHEMBL1704859 num hits=2 minimum score=0.83 
#  Using CHEMBL1704859 CHEMBL1734241
976 . 1 27 29 0.20 S(-N1-C-C-N(-C-C(-N-c2:s:c:c:c:2-C(-N)=O)=O)-C-C-1)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL198696 num hits=100 minimum score=0.89 
#  Using CHEMBL198696 CHEMBL198836 CHEMBL197078 CHEMBL199269 CHEMBL199049 CHEMBL196862 CHEMBL438619 CHEMBL196962 CHEMBL198792 CHEMBL196958 CHEMBL198462 CHEMBL199443 CHEMBL198463 CHEMBL370110 CHEMBL197240 CHEMBL197007 CHEMBL1086849 CHEMBL196914 CHEMBL371094 CHEMBL197338 CHEMBL197011 CHEMBL197064 CHEMBL197445 CHEMBL1088418 CHEMBL200951 CHEMBL197344 CHEMBL200950 CHEMBL198999 CHEMBL371221 CHEMBL200949 CHEMBL196961 CHEMBL1088419 CHEMBL196907 CHEMBL200315 CHEMBL533657 CHEMBL601962 CHEMBL609026 CHEMBL1562231 CHEMBL1536280 CHEMBL1736350 CHEMBL1374140 CHEMBL599716 CHEMBL1504516 CHEMBL1605563 CHEMBL1305245 CHEMBL1455139 CHEMBL1323918 CHEMBL1377216 CHEMBL578079 CHEMBL1882123 CHEMBL1548229 CHEMBL577219 CHEMBL1585363 CHEMBL1502165 CHEMBL1501915 CHEMBL1544352 CHEMBL1483152 CHEMBL1564102 CHEMBL1420964 CHEMBL1086848 CHEMBL1471736 CHEMBL1438125 CHEMBL1457912 CHEMBL582327 CHEMBL1512245 CHEMBL1405522 CHEMBL1593629 CHEMBL1435717 CHEMBL1592538 CHEMBL1492267 CHEMBL577136 CHEMBL1301821 CHEMBL1451465 CHEMBL1488960 CHEMBL1331427 CHEMBL1443497 CHEMBL1591031 CHEMBL1356125 CHEMBL1883051 CHEMBL1611542 CHEMBL1554428 CHEMBL1591257 CHEMBL1485382 CHEMBL1555390 CHEMBL1315128 CHEMBL1380720 CHEMBL1492117 CHEMBL1356170 CHEMBL1435969 CHEMBL1728756 CHEMBL1320999 CHEMBL1535095 CHEMBL1727154 CHEMBL1699404 CHEMBL1366728 CHEMBL1397356 CHEMBL1485964 CHEMBL1379484 CHEMBL1558740 CHEMBL1558584
977 . 1 13 14 0.26 s1:c2:n:c:n(-C):c(:c:2:c(-C):c:1-C)=O
#   query=CHEMBL468607 num hits=2 minimum score=0.85 
#  Using CHEMBL468607 CHEMBL511855
978 . 1 18 19 0.07 C(-C)(-C)(-C)-c1:c:c:c(-C#C-c2:c:c:c:c:c:2):c:c:1
#   query=CHEMBL1551637 num hits=13 minimum score=0.81 
#  Using CHEMBL1551637 CHEMBL1714359 CHEMBL1318532 CHEMBL1731001 CHEMBL1594868 CHEMBL1517928 CHEMBL1435533 CHEMBL1592767 CHEMBL1455774 CHEMBL1719536 CHEMBL1395996 CHEMBL1726138 CHEMBL1351299
979 . 1 15 16 0.11 S1-c2:n:n:c(-N-C(-c:c:c:c)=O):n:2-C-C-1
#   query=CHEMBL72486 num hits=60 minimum score=0.80 
#  Using CHEMBL72486 CHEMBL168633 CHEMBL609147 CHEMBL168958 CHEMBL355268 CHEMBL168723 CHEMBL355171 CHEMBL423258 CHEMBL1005 CHEMBL658 CHEMBL1001 CHEMBL352731 CHEMBL539579 CHEMBL178035 CHEMBL70344 CHEMBL535806 CHEMBL68093 CHEMBL305280 CHEMBL169940 CHEMBL420187 CHEMBL68843 CHEMBL71511 CHEMBL419818 CHEMBL444584 CHEMBL71864 CHEMBL69117 CHEMBL68090 CHEMBL70723 CHEMBL71040 CHEMBL305770 CHEMBL434296 CHEMBL367661 CHEMBL371710 CHEMBL68570 CHEMBL70304 CHEMBL368487 CHEMBL308647 CHEMBL166837 CHEMBL362439 CHEMBL367667 CHEMBL366436 CHEMBL426034 CHEMBL174828 CHEMBL174694 CHEMBL369412 CHEMBL168460 CHEMBL176438 CHEMBL196960 CHEMBL172910 CHEMBL168311 CHEMBL165584 CHEMBL367968 CHEMBL423268 CHEMBL172032 CHEMBL166707 CHEMBL367286 CHEMBL290429 CHEMBL169845 CHEMBL174947 CHEMBL369455
980 . 1 21 22 0.45 N(-c1:c:c:c:c:c:1)(-C(-C)=O)-C1(-C-C-N(-C-C)-C-C-1)-C-O-C
#   query=CHEMBL189305 num hits=13 minimum score=0.81 
#  Using CHEMBL189305 CHEMBL185695 CHEMBL189408 CHEMBL425718 CHEMBL189862 CHEMBL188042 CHEMBL188149 CHEMBL188421 CHEMBL365866 CHEMBL187033 CHEMBL187609 CHEMBL189353 CHEMBL189199
981 . 1 28 30 0.62 S(-C)(-C-c1:c:c:c:c(-N-c2:n:c:c:c(-N(-C)-c3:c:c:c(-N-C):c:c:3):n:2):c:1)(=O)=O
#   query=CHEMBL1409142 num hits=32 minimum score=0.81 
#  Using CHEMBL1409142 CHEMBL1447881 CHEMBL1369415 CHEMBL1327037 CHEMBL1407728 CHEMBL1865401 CHEMBL1411386 CHEMBL1458513 CHEMBL1880938 CHEMBL1385882 CHEMBL1717303 CHEMBL1898006 CHEMBL1710878 CHEMBL1390943 CHEMBL1352958 CHEMBL1607365 CHEMBL1330674 CHEMBL1729194 CHEMBL1709777 CHEMBL1896382 CHEMBL1731780 CHEMBL1879478 CHEMBL1731375 CHEMBL1708583 CHEMBL1332287 CHEMBL1874403 CHEMBL1579794 CHEMBL1886602 CHEMBL1733644 CHEMBL1483858 CHEMBL1733937 CHEMBL1877607
982 . 1 18 18 0.11 S(-N(-C-C)-C-C)(-c1:n:c:n(-C-C(-N-C)=O):c:1)(=O)=O
#   query=CHEMBL1652691 num hits=4 minimum score=0.82 
#  Using CHEMBL1652691 CHEMBL1652689 CHEMBL1652687 CHEMBL1652688
983 . 1 39 40 0.10 O1-C(-C(-C-C-C-C-C-C-C-C(-O)-C-C-C-C-C(-O)-C-O-C-C-O-C-C(-O)-C-C-C-c2:c:c:c:c:c:2)=C-C-1-C)=O
#   query=CHEMBL412796 num hits=4 minimum score=0.83 
#  Using CHEMBL412796 CHEMBL427871 CHEMBL243024 CHEMBL243236
984 . 1 20 20 0.08 N(-S(-c1:c:c:c(-O-C-C#C-C):c:c:1)(=O)=O)(-C-C)-C-C-S
#   query=CHEMBL1465519 num hits=5 minimum score=0.81 
#  Using CHEMBL1465519 CHEMBL1550993 CHEMBL1485387 CHEMBL1308136 CHEMBL1582736
985 . 1 19 20 0.05 S(-N-C-C(-N-c1:c:c:c:c:c:1)=O)(-c1:s:c:c:c:1)(=O)=O
#   query=CHEMBL1728555 num hits=29 minimum score=0.80 
#  Using CHEMBL1728555 CHEMBL1879677 CHEMBL1563733 CHEMBL1255648 CHEMBL1361429 CHEMBL1455478 CHEMBL1555820 CHEMBL1463186 CHEMBL477944 CHEMBL1438121 CHEMBL317688 CHEMBL1505918 CHEMBL1699300 CHEMBL1730663 CHEMBL1510718 CHEMBL1447437 CHEMBL1731541 CHEMBL1500395 CHEMBL103469 CHEMBL1597664 CHEMBL1405109 CHEMBL1300152 CHEMBL1421552 CHEMBL1441345 CHEMBL1567399 CHEMBL1487653 CHEMBL1730310 CHEMBL1558304 CHEMBL1357780
986 . 1 14 14 0.14 N(-C-C)-C(-c1:c:c:c(-O):c(-O-C):c:1)=O
#   query=CHEMBL564709 num hits=26 minimum score=0.81 
#  Using CHEMBL564709 CHEMBL550392 CHEMBL554692 CHEMBL549638 CHEMBL563614 CHEMBL562064 CHEMBL563078 CHEMBL550920 CHEMBL559534 CHEMBL563109 CHEMBL562384 CHEMBL564220 CHEMBL561262 CHEMBL560582 CHEMBL564311 CHEMBL550647 CHEMBL557651 CHEMBL551261 CHEMBL562125 CHEMBL562986 CHEMBL549781 CHEMBL556580 CHEMBL560125 CHEMBL564549 CHEMBL558702 CHEMBL549575
987 . 1 21 23 0.44 N1(-C-c2:n3:c:n:c:c:c:3:n:c:2)-C-C-N(-c:c:c:c:c)-C-C-1
#   query=CHEMBL58384 num hits=23 minimum score=0.81 
#  Using CHEMBL58384 CHEMBL57593 CHEMBL431943 CHEMBL56851 CHEMBL293980 CHEMBL299454 CHEMBL56438 CHEMBL303810 CHEMBL293111 CHEMBL57999 CHEMBL55790 CHEMBL56403 CHEMBL298595 CHEMBL59149 CHEMBL55882 CHEMBL301224 CHEMBL293539 CHEMBL57317 CHEMBL300152 CHEMBL59262 CHEMBL55319 CHEMBL57425 CHEMBL57364
988 . 1 14 14 0.15 N(-C)(-C-C)-C-C-N(-C)-c1:c:c:c:c:c:1
#   query=CHEMBL133962 num hits=47 minimum score=0.80 
#  Using CHEMBL133962 CHEMBL335687 CHEMBL128822 CHEMBL131708 CHEMBL132570 CHEMBL131160 CHEMBL132853 CHEMBL336515 CHEMBL128828 CHEMBL133270 CHEMBL439795 CHEMBL129985 CHEMBL335430 CHEMBL131895 CHEMBL131274 CHEMBL336648 CHEMBL133738 CHEMBL335627 CHEMBL130105 CHEMBL130051 CHEMBL133271 CHEMBL422617 CHEMBL131586 CHEMBL132581 CHEMBL131029 CHEMBL334882 CHEMBL131991 CHEMBL131047 CHEMBL129986 CHEMBL128823 CHEMBL1609196 CHEMBL133333 CHEMBL1452562 CHEMBL1459388 CHEMBL128498 CHEMBL1598886 CHEMBL1348292 CHEMBL1721782 CHEMBL1364975 CHEMBL1383731 CHEMBL1487590 CHEMBL1429651 CHEMBL1835705 CHEMBL1371249 CHEMBL1835707 CHEMBL1383472 CHEMBL1331943
989 . 1 15 16 0.22 O=c1:n(-C):n:c(-c(:c):c):c2:c:c:c:c:c:2:1
#   query=CHEMBL80869 num hits=100 minimum score=0.84 
#  Using CHEMBL80869 CHEMBL404598 CHEMBL76302 CHEMBL76036 CHEMBL80867 CHEMBL431198 CHEMBL310826 CHEMBL306616 CHEMBL80425 CHEMBL307883 CHEMBL307309 CHEMBL76145 CHEMBL78843 CHEMBL80592 CHEMBL76798 CHEMBL268950 CHEMBL311256 CHEMBL312549 CHEMBL305715 CHEMBL311512 CHEMBL1808820 CHEMBL1808821 CHEMBL1808810 CHEMBL1808826 CHEMBL1808812 CHEMBL1808822 CHEMBL1808811 CHEMBL1808819 CHEMBL1172638 CHEMBL499537 CHEMBL470303 CHEMBL292396 CHEMBL452819 CHEMBL459041 CHEMBL48208 CHEMBL453077 CHEMBL455592 CHEMBL521395 CHEMBL26648 CHEMBL277291 CHEMBL291679 CHEMBL300071 CHEMBL1808816 CHEMBL1808817 CHEMBL1808809 CHEMBL1808818 CHEMBL1808823 CHEMBL506704 CHEMBL268814 CHEMBL376524 CHEMBL409046 CHEMBL413230 CHEMBL467872 CHEMBL525264 CHEMBL385985 CHEMBL268154 CHEMBL411973 CHEMBL1697757 CHEMBL1868687 CHEMBL1185421 CHEMBL265312 CHEMBL384108 CHEMBL449226 CHEMBL454875 CHEMBL508944 CHEMBL510266 CHEMBL525573 CHEMBL538135 CHEMBL553869 CHEMBL607342 CHEMBL1187864 CHEMBL1187447 CHEMBL449190 CHEMBL454043 CHEMBL413675 CHEMBL1185881 CHEMBL502900 CHEMBL299922 CHEMBL455251 CHEMBL505964 CHEMBL502757 CHEMBL27024 CHEMBL282565 CHEMBL300621 CHEMBL306155 CHEMBL416192 CHEMBL461947 CHEMBL476540 CHEMBL487647 CHEMBL519416 CHEMBL520872 CHEMBL1808815 CHEMBL1808825 CHEMBL520557 CHEMBL1808824 CHEMBL1187494 CHEMBL390173 CHEMBL453076 CHEMBL1528190 CHEMBL1808814
990 . 1 4 3 0.12 N(-C)-C-C
#   query=CHEMBL1476792 num hits=12 minimum score=0.81 
#  Using CHEMBL1476792 CHEMBL1725859 CHEMBL1892424 CHEMBL1713737 CHEMBL1555852 CHEMBL1396976 CHEMBL1360745 CHEMBL1556252 CHEMBL1590120 CHEMBL1534783 CHEMBL1355171 CHEMBL1714858
991 . 1 22 24 0.22 N(-c1:c:c:c:c:c:1)-C(-C-O-C-c1:n:o:c(-c2:o:c:c:c:2):c:1)=O
#   query=CHEMBL505706 num hits=100 minimum score=0.85 
#  Using CHEMBL505706 CHEMBL501241 CHEMBL450460 CHEMBL526537 CHEMBL498869 CHEMBL451588 CHEMBL524525 CHEMBL525454 CHEMBL504721 CHEMBL452612 CHEMBL526854 CHEMBL503642 CHEMBL506024 CHEMBL507140 CHEMBL526727 CHEMBL525638 CHEMBL557632 CHEMBL504811 CHEMBL1275642 CHEMBL1275645 CHEMBL1631232 CHEMBL1275634 CHEMBL1275646 CHEMBL1275641 CHEMBL1275639 CHEMBL501005 CHEMBL525562 CHEMBL563127 CHEMBL595777 CHEMBL507169 CHEMBL1240747 CHEMBL508545 CHEMBL564101 CHEMBL1098639 CHEMBL1253428 CHEMBL610627 CHEMBL609753 CHEMBL1275638 CHEMBL1253447 CHEMBL1275636 CHEMBL595551 CHEMBL608414 CHEMBL1084192 CHEMBL415063 CHEMBL611056 CHEMBL611217 CHEMBL1824967 CHEMBL1824968 CHEMBL1096309 CHEMBL510860 CHEMBL448672 CHEMBL1253394 CHEMBL388333 CHEMBL557142 CHEMBL1240746 CHEMBL1824966 CHEMBL1631235 CHEMBL556734 CHEMBL266203 CHEMBL1275640 CHEMBL504719 CHEMBL1253418 CHEMBL1097975 CHEMBL1253463 CHEMBL1096654 CHEMBL411367 CHEMBL595776 CHEMBL609301 CHEMBL567220 CHEMBL440612 CHEMBL405443 CHEMBL410405 CHEMBL267608 CHEMBL413728 CHEMBL267131 CHEMBL455077 CHEMBL428829 CHEMBL243289 CHEMBL1253440 CHEMBL1076928 CHEMBL1098326 CHEMBL1253466 CHEMBL409042 CHEMBL595775 CHEMBL387830 CHEMBL1253403 CHEMBL119275 CHEMBL1096311 CHEMBL437239 CHEMBL1253446 CHEMBL387234 CHEMBL398524 CHEMBL1253409 CHEMBL507173 CHEMBL437425 CHEMBL262009 CHEMBL1765705 CHEMBL386344 CHEMBL524873 CHEMBL438102
992 . 1 23 22 3.50 N(-C(-C(-N-C(-C)=O)-C-C)=O)-C(-C-C)-C(-N-C(-C)-C(-N-C-C)=O)=O
#   query=CHEMBL204837 num hits=11 minimum score=0.83 
#  Using CHEMBL204837 CHEMBL207930 CHEMBL204783 CHEMBL205296 CHEMBL207758 CHEMBL203427 CHEMBL205380 CHEMBL440045 CHEMBL206533 CHEMBL205832 CHEMBL204461
993 . 1 17 19 0.26 N1(-C-C-C2-N-c3:c:c:c:c:c:3-C-2-C-1)-C(-O-C)=O
#   query=CHEMBL1673087 num hits=2 minimum score=0.87 
#  Using CHEMBL1673087 CHEMBL1673069
994 . 1 14 14 0.01 P(-O)(-O)(-C(-O)-C(-N)-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1271958 num hits=9 minimum score=0.82 
#  Using CHEMBL1271958 CHEMBL1272014 CHEMBL1271676 CHEMBL1271957 CHEMBL1271729 CHEMBL1271675 CHEMBL1271902 CHEMBL1271903 CHEMBL1272070
995 . 1 25 27 0.29 P(-N1-C-C(-C(-C(-C-1)=C-c1:c:c:c:c:c:1)=O)=C-c1:c:c:c:c:c:1)(-O)(-O)=O
#   query=CHEMBL6714 num hits=12 minimum score=0.81 
#  Using CHEMBL6714 CHEMBL269154 CHEMBL109298 CHEMBL358873 CHEMBL300752 CHEMBL6891 CHEMBL357727 CHEMBL6683 CHEMBL150120 CHEMBL6699 CHEMBL350775 CHEMBL151727
996 . 1 19 19 0.20 N(-C-C)(-C(-C(-c1:c:c:c:c:c:1)=O)=O)-C(-C)-C(-O-C)=O
#   query=CHEMBL501486 num hits=8 minimum score=0.80 
#  Using CHEMBL501486 CHEMBL495180 CHEMBL492391 CHEMBL492978 CHEMBL494953 CHEMBL495360 CHEMBL492998 CHEMBL494410
997 . 1 29 32 1.10 O=C(-N-C-c1:c:c:c:c(-c2:c:c:c:c(-C-N3-C-C-N-C-C-3):c:2):c:1)-c1:c:c:c:c:c:1
#   query=CHEMBL1472562 num hits=100 minimum score=0.84 
#  Using CHEMBL1472562 CHEMBL1318417 CHEMBL1433694 CHEMBL1433327 CHEMBL1393923 CHEMBL1397527 CHEMBL1672338 CHEMBL1434932 CHEMBL1358203 CHEMBL1590977 CHEMBL1474725 CHEMBL1317395 CHEMBL1314132 CHEMBL1357878 CHEMBL1396821 CHEMBL1512531 CHEMBL1433408 CHEMBL1474062 CHEMBL1450529 CHEMBL1393882 CHEMBL1589806 CHEMBL1397594 CHEMBL1362382 CHEMBL1550940 CHEMBL1314134 CHEMBL1550970 CHEMBL1511850 CHEMBL1511806 CHEMBL1433310 CHEMBL1434754 CHEMBL1511846 CHEMBL1435204 CHEMBL1433417 CHEMBL1551334 CHEMBL1358037 CHEMBL1436605 CHEMBL1397739 CHEMBL1354202 CHEMBL1393949 CHEMBL1315685 CHEMBL1513215 CHEMBL1396722 CHEMBL1511908 CHEMBL1356231 CHEMBL1397663 CHEMBL1511927 CHEMBL1361379 CHEMBL1354095 CHEMBL1441515 CHEMBL1393924 CHEMBL1315035 CHEMBL1553985 CHEMBL1434224 CHEMBL1366141 CHEMBL1314035 CHEMBL1551656 CHEMBL1356723 CHEMBL1553648 CHEMBL1314133 CHEMBL1358575 CHEMBL1354092 CHEMBL1472511 CHEMBL1317425 CHEMBL1376659 CHEMBL1550968 CHEMBL1433363 CHEMBL1472535 CHEMBL1354132 CHEMBL1433940 CHEMBL1436910 CHEMBL1589972 CHEMBL1592410 CHEMBL1434731 CHEMBL1396417 CHEMBL1554954 CHEMBL1434805 CHEMBL1354978 CHEMBL1873252 CHEMBL1515820 CHEMBL1436663 CHEMBL1433316 CHEMBL1550906 CHEMBL1516025 CHEMBL1393971 CHEMBL1474623 CHEMBL1435323 CHEMBL1473257 CHEMBL1398519 CHEMBL1314058 CHEMBL1354216 CHEMBL1354899 CHEMBL1393956 CHEMBL1472565 CHEMBL1394005 CHEMBL1395506 CHEMBL1355818 CHEMBL1476627 CHEMBL1898470 CHEMBL1433409 CHEMBL1314131
998 . 1 22 23 0.85 S(-N(-C)-C-C-N(-C)-c1:n:c:n:c2:c:c:c:c:c:2:1)(-c:c:c:c)=O
#   query=CHEMBL1584007 num hits=100 minimum score=0.88 
#  Using CHEMBL1584007 CHEMBL1510813 CHEMBL1378692 CHEMBL1574749 CHEMBL1537301 CHEMBL1440348 CHEMBL1904621 CHEMBL1465050 CHEMBL1482858 CHEMBL1459222 CHEMBL1306647 CHEMBL1726903 CHEMBL1596454 CHEMBL1299400 CHEMBL1601591 CHEMBL1388335 CHEMBL1570773 CHEMBL1365663 CHEMBL1879996 CHEMBL1729873 CHEMBL1463745 CHEMBL1577820 CHEMBL1546897 CHEMBL1381151 CHEMBL1510611 CHEMBL1361315 CHEMBL1345213 CHEMBL1443208 CHEMBL1465560 CHEMBL1482279 CHEMBL1541189 CHEMBL1558651 CHEMBL1491541 CHEMBL1423664 CHEMBL1468004 CHEMBL1499181 CHEMBL1468525 CHEMBL1595812 CHEMBL1404187 CHEMBL1429742 CHEMBL1425449 CHEMBL1326239 CHEMBL1533349 CHEMBL1463187 CHEMBL1339171 CHEMBL1517200 CHEMBL1711155 CHEMBL1583081 CHEMBL1527229 CHEMBL1403798 CHEMBL1518267 CHEMBL1309394 CHEMBL1501040 CHEMBL1367433 CHEMBL1301462 CHEMBL1535463 CHEMBL1529840 CHEMBL1711249 CHEMBL1366449 CHEMBL1612217 CHEMBL1412686 CHEMBL1537337 CHEMBL1418288 CHEMBL1519948 CHEMBL1610115 CHEMBL1350431 CHEMBL1546042 CHEMBL1356598 CHEMBL1300295 CHEMBL1344520 CHEMBL1307210 CHEMBL1888407 CHEMBL1580124 CHEMBL1584526 CHEMBL1613417 CHEMBL1389537 CHEMBL1444698 CHEMBL1506874 CHEMBL1868997 CHEMBL1536269 CHEMBL1561943 CHEMBL1362861 CHEMBL1466491 CHEMBL1438747 CHEMBL1477485 CHEMBL1452267 CHEMBL1488221 CHEMBL1547139 CHEMBL1535482 CHEMBL1337835 CHEMBL1302575 CHEMBL1320827 CHEMBL1573472 CHEMBL1706767 CHEMBL1313257 CHEMBL1536797 CHEMBL1419244 CHEMBL1494200 CHEMBL1399262 CHEMBL1492870
999 . 1 18 19 0.36 S(-c1:n:c(-C):n:c2:n(-C):c(:n(-C):c(:c:2:1)=O)=O)-C-C
#   query=CHEMBL316594 num hits=26 minimum score=0.80 
#  Using CHEMBL316594 CHEMBL424650 CHEMBL138133 CHEMBL139586 CHEMBL542741 CHEMBL556174 CHEMBL139381 CHEMBL423362 CHEMBL95652 CHEMBL98987 CHEMBL97571 CHEMBL543916 CHEMBL555154 CHEMBL95435 CHEMBL138344 CHEMBL95702 CHEMBL337356 CHEMBL95295 CHEMBL538794 CHEMBL97474 CHEMBL97582 CHEMBL97306 CHEMBL555623 CHEMBL343298 CHEMBL299363 CHEMBL97217
1000 . 1 19 20 0.43 O(-C(-C(-c1:c:c:c:c:c:1)-c1:c:c:c:c:c:1)=O)-C(-C)-C
## Total: 1000/932.0s (1.1/s) Complete: 985/482.0s (2.0/s) Incomplete: 0/0.0s Fail: 15 Kill: 0
#  
#           Summary
#  
#  Total 1000 in 931.99 seconds (1.1/second)
#      16800 atoms 17615 bonds; average 16.8 atoms 17.6 bonds
#  Complete 985 in 481.99 seconds (2.0/second)
#      16800 atoms 17615 bonds; average 17.1 atoms 17.9 bonds
#  Incomplete 0 in 0.00 seconds (N/A/second)
#      0 atoms 0 bonds; average N/A atoms N/A bonds
#  Fail 15 in 450.00 seconds (average 30.0 sec)
#  Kill 0 in 0.00 seconds (average N/A sec)