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Andrew Dalke  committed d181015

Preliminary support for MoSS and associated benchmarks

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  • Parent commits eb89be6

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Files changed (7)

File benchmark/chembl13_knearest_10.moss.mcsb_out

+#MCS-Benchmark-Output/1
+#software Blah
+#options  timeout=30.00
+#timestamp 2013-07-14T01:31:48.454160
+#File chembl13_knearest_10.smi
+##   Loaded 9941 structures.
+#   Test cases found using 10-nearest Tanimoto search. Seed=2486356142
+#   query=CHEMBL526291 num hits=10 minimum score=0.94 
+#  Using CHEMBL526291 CHEMBL498211 CHEMBL510063 CHEMBL498414 CHEMBL207971 CHEMBL496355 CHEMBL207476 CHEMBL498553 CHEMBL498759 CHEMBL496982
+1 . 1 25 28 1.69 F-c1:c:c:c(-c2:n:c3:n(:c:c:c(-C-C):c:3):c:2-c2:n:c(-N):n:c:c:2):c:c:1
+#   query=CHEMBL79165 num hits=10 minimum score=0.68 
+#  Using CHEMBL79165 CHEMBL282433 CHEMBL312318 CHEMBL1160769 CHEMBL556043 CHEMBL310170 CHEMBL541828 CHEMBL79436 CHEMBL538036 CHEMBL280243
+2 . 1 11 11 0.04 N(-c1:c:c:c:c:c:1-C)-C(-N)=N
+#   query=CHEMBL283052 num hits=10 minimum score=0.97 
+#  Using CHEMBL283052 CHEMBL26288 CHEMBL24711 CHEMBL24399 CHEMBL26344 CHEMBL26121 CHEMBL281221 CHEMBL22649 CHEMBL24611 CHEMBL25986
+3 . 1 27 30 0.95 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=10 minimum score=0.64 
+#  Using CHEMBL153934 CHEMBL152361 CHEMBL157336 CHEMBL157429 CHEMBL357551 CHEMBL421974 CHEMBL484488 CHEMBL564780 CHEMBL1553142 CHEMBL1703640
+4 . 1 14 14 0.06 O=C(-N-C-C-C-C)-C-c1:c:c:c:c:c:1
+#   query=CHEMBL485450 num hits=10 minimum score=0.89 
+#  Using CHEMBL485450 CHEMBL498061 CHEMBL485449 CHEMBL525178 CHEMBL482856 CHEMBL497405 CHEMBL520679 CHEMBL496834 CHEMBL497885 CHEMBL497407
+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=10 minimum score=0.95 
+#  Using CHEMBL57240 CHEMBL57287 CHEMBL57258 CHEMBL58635 CHEMBL243331 CHEMBL57303 CHEMBL294444 CHEMBL56984 CHEMBL436166 CHEMBL57126
+6 . 1 39 41 1.11 Cl-c1:c:c:c:c(-C(-O)-C-N-C(-C)-C-c2:c:c:c3-O-C(-O-c:3:c:2)(-C(-O-C-O-C(-C)=O)=O)-C(-O-C-O-C(-C)=O)=O):c:1
+#   query=CHEMBL1385688 num hits=10 minimum score=0.85 
+#  Using CHEMBL1385688 CHEMBL1447662 CHEMBL1442719 CHEMBL1889827 CHEMBL1704412 CHEMBL1542146 CHEMBL1531940 CHEMBL1377993 CHEMBL1425623 CHEMBL1429894
+7 . 1 19 19 0.06 S(-N-C)(-c1:c:c:c(-N-C(-N-C(-C-C)=O)=S):c:c:1)(=O)=O
+#   query=CHEMBL118111 num hits=10 minimum score=0.99 
+#  Using CHEMBL118111 CHEMBL450591 CHEMBL496492 CHEMBL496493 CHEMBL496598 CHEMBL498715 CHEMBL499487 CHEMBL471797 CHEMBL524294 CHEMBL496662
+8 . 1 19 19 0.05 O(-C-C-C-C-C-C)-C(-C=C-c1:c:c:c(-O):c(-O):c:1)=O
+#   query=CHEMBL348206 num hits=10 minimum score=0.78 
+#  Using CHEMBL348206 CHEMBL151444 CHEMBL149258 CHEMBL358831 CHEMBL343674 CHEMBL150111 CHEMBL149951 CHEMBL147253 CHEMBL347491 CHEMBL151409
+9 . 1 17 18 0.21 N1(-C-C-S-C-1-C-O-c1:c:c:c:c:c:1-O)-C(-C)=O
+#   query=CHEMBL1765397 num hits=10 minimum score=0.98 
+#  Using CHEMBL1765397 CHEMBL359935 CHEMBL1222575 CHEMBL1165575 CHEMBL1165576 CHEMBL1765405 CHEMBL1765403 CHEMBL1765400 CHEMBL1222577 CHEMBL1765402
+10 . 1 46 48 12.54 Br-c1:n:c2:c:c:c:c:c:2:c:1-C-C(-N(-C)-C(-C(-N-C(-C-C-C(-C)=C-C(-C)-C-C-C)=O)-C)=O)-C(-N-C(-c1:c:c:c(-O):c:c:1)-C-C(-O)=O)=O
+#   query=CHEMBL565844 num hits=10 minimum score=0.80 
+#  Using CHEMBL565844 CHEMBL894 CHEMBL565397 CHEMBL578611 CHEMBL567480 CHEMBL568140 CHEMBL569700 CHEMBL578612 CHEMBL566886 CHEMBL566418
+11 . 1 14 14 0.12 N(-C-C)-C(-C)-C(-c1:c:c:c:c(-Cl):c:1)=O
+#   query=CHEMBL7929 num hits=10 minimum score=0.85 
+#  Using CHEMBL7929 CHEMBL7914 CHEMBL268868 CHEMBL267869 CHEMBL8163 CHEMBL7939 CHEMBL267019 CHEMBL7352 CHEMBL8095 CHEMBL8036
+12 . 1 25 28 0.84 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=10 minimum score=0.69 
+#  Using CHEMBL1097745 CHEMBL1096398 CHEMBL407560 CHEMBL399389 CHEMBL399388 CHEMBL271949 CHEMBL514304 CHEMBL256441 CHEMBL271741 CHEMBL235210
+13 . 1 18 18 0.18 O=C(-N-c1:c:c(-c:c:c):c:c:c:1-N)-c(:c):c:c:c
+#   query=CHEMBL540787 num hits=10 minimum score=0.65 
+#  Using CHEMBL540787 CHEMBL1371050 CHEMBL1191909 CHEMBL531611 CHEMBL1328457 CHEMBL1527731 CHEMBL1536968 CHEMBL17860 CHEMBL290386 CHEMBL1402784
+14 . 1 10 10 0.02 O(-c1:c:c:c:c:c:1-Cl)-C-C
+#   query=CHEMBL1592475 num hits=10 minimum score=0.71 
+#  Using CHEMBL1592475 CHEMBL1719573 CHEMBL1357144 CHEMBL1705951 CHEMBL1430346 CHEMBL1733503 CHEMBL1514959 CHEMBL1456939 CHEMBL1734547 CHEMBL46520
+15 . 1 14 14 0.03 O=C(-N-N-C=O)-C-n1:n:c(-C):c:c:1-C
+#   query=CHEMBL173535 num hits=10 minimum score=0.93 
+#  Using CHEMBL173535 CHEMBL368519 CHEMBL368550 CHEMBL173613 CHEMBL173845 CHEMBL173968 CHEMBL177006 CHEMBL367161 CHEMBL176393 CHEMBL366507
+16 . 1 16 17 0.29 N(-c1:n2:n:c:n:c:2:n:c(-C):c:1)(-C-C)-C(-C)-C
+#   query=CHEMBL1873089 num hits=10 minimum score=0.82 
+#  Using CHEMBL1873089 CHEMBL1334102 CHEMBL1390693 CHEMBL1899409 CHEMBL1397093 CHEMBL250366 CHEMBL611070 CHEMBL1869071 CHEMBL1447004 CHEMBL1338251
+17 . 1 14 14 0.10 S(-N(-C-C)-C-C)(-c1:c:c:c:c:c:1)(=O)=O
+#   query=CHEMBL1682991 num hits=10 minimum score=0.72 
+#  Using CHEMBL1682991 CHEMBL1682990 CHEMBL1682998 CHEMBL1682987 CHEMBL1682992 CHEMBL1682993 CHEMBL1682878 CHEMBL1682867 CHEMBL1682989 CHEMBL1682988
+18 . 1 21 21 0.07 N(-C-c:n:c:c:c:c)(-C-C-C-C-N)-C(-C)-c1:n:c:c:c:c:1
+#   query=CHEMBL294229 num hits=10 minimum score=0.90 
+#  Using CHEMBL294229 CHEMBL59869 CHEMBL299688 CHEMBL64846 CHEMBL303575 CHEMBL59688 CHEMBL305574 CHEMBL1095282 CHEMBL64677 CHEMBL146245
+19 . 1 20 22 0.36 Cl-c1:c:c:c2-N-C(-C(-N=C(-c3:c:c:c:c:c:3)-c:2:c:1)-O)=O
+#   query=CHEMBL1501591 num hits=10 minimum score=0.70 
+#  Using CHEMBL1501591 CHEMBL1370010 CHEMBL270319 CHEMBL12208 CHEMBL1551196 CHEMBL600114 CHEMBL271516 CHEMBL270029 CHEMBL605407 CHEMBL12636
+20 . 1 13 14 0.10 O-c1:c:c:c2:c(-C):c:c(:o:c:2:c:1)=O
+#   query=CHEMBL1491536 num hits=10 minimum score=0.92 
+#  Using CHEMBL1491536 CHEMBL1610402 CHEMBL1370091 CHEMBL1536257 CHEMBL1422377 CHEMBL1374132 CHEMBL1346363 CHEMBL1712238 CHEMBL1700968 CHEMBL1488134
+21 . 1 22 24 0.40 N1(-C)-C(-C(-O)=C(-C(-c2:c:c:c:c:c:2)=O)-C-1-c1:c:c:c:c:c:1)=O
+#   query=CHEMBL1398388 num hits=10 minimum score=0.74 
+#  Using CHEMBL1398388 CHEMBL1707239 CHEMBL1403560 CHEMBL1492959 CHEMBL1495553 CHEMBL1551613 CHEMBL1552137 CHEMBL1705083 CHEMBL1437913 CHEMBL1554085
+22 . 1 11 11 0.04 O=C(-N-c1:c:c:c:c:c:1)-c:c
+#   query=CHEMBL557548 num hits=10 minimum score=0.95 
+#  Using CHEMBL557548 CHEMBL539650 CHEMBL557052 CHEMBL553403 CHEMBL552545 CHEMBL553686 CHEMBL541967 CHEMBL538632 CHEMBL555209 CHEMBL553175
+23 . 1 37 40 15.63 S(-c1:c2:c:c(-O-C-c3:n:c:c:c:c:3):c:c:c:2:n(-C-c2:c:c:c(-C):c:c:2):c:1-C-C(-C)(-C)-C(-O)=O)-C(-C)(-C)-C
+#   query=CHEMBL605902 num hits=10 minimum score=0.92 
+#  Using CHEMBL605902 CHEMBL606276 CHEMBL376421 CHEMBL608468 CHEMBL205933 CHEMBL443485 CHEMBL40252 CHEMBL383769 CHEMBL404658 CHEMBL11909
+24 . 1 17 19 0.32 O1-C(-C)-C-C(-O)-C-1-n1:c:n:c2:c(-N):n:c:n:c:1:2
+#   query=CHEMBL1085746 num hits=10 minimum score=0.78 
+#  Using CHEMBL1085746 CHEMBL589135 CHEMBL589621 CHEMBL590106 CHEMBL589859 CHEMBL589375 CHEMBL608263 CHEMBL592743 CHEMBL589620 CHEMBL589376
+25 . 1 24 25 0.26 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=10 minimum score=0.70 
+#  Using CHEMBL1326573 CHEMBL1534275 CHEMBL1428178 CHEMBL1351062 CHEMBL1560499 CHEMBL1306040 CHEMBL1557726 CHEMBL1879237 CHEMBL1699593 CHEMBL1331343
+26 . 1 15 16 0.16 O=c1:n(-c2:c:c:c:c:c:2):c(-C):c:c:c:1-C
+#   query=CHEMBL191866 num hits=10 minimum score=0.81 
+#  Using CHEMBL191866 CHEMBL373148 CHEMBL193202 CHEMBL192116 CHEMBL494147 CHEMBL193105 CHEMBL190183 CHEMBL369883 CHEMBL450844 CHEMBL512323
+27 . 1 13 14 0.14 N1(-C-c2:c:c:c:c:c:2-C-C-1)-C(-C)=O
+#   query=CHEMBL512663 num hits=10 minimum score=0.85 
+#  Using CHEMBL512663 CHEMBL469576 CHEMBL470839 CHEMBL470431 CHEMBL523912 CHEMBL470002 CHEMBL470430 CHEMBL512500 CHEMBL446255 CHEMBL512678
+28 . 1 23 24 0.39 Cl-c1:c:c:c(-C-N2-C-C-C(-N-C-C(-C)-C-C-C-C)-C-C-2):c(-F):c:1
+#   query=CHEMBL1365757 num hits=10 minimum score=0.96 
+#  Using CHEMBL1365757 CHEMBL1336263 CHEMBL1087588 CHEMBL1087589 CHEMBL1087831 CHEMBL1087583 CHEMBL1087830 CHEMBL1098027 CHEMBL1087715 CHEMBL1088096
+29 . 1 23 25 0.43 O(-C)-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=10 minimum score=0.82 
+#  Using CHEMBL1541444 CHEMBL1471382 CHEMBL1403443 CHEMBL1462010 CHEMBL1608380 CHEMBL1868730 CHEMBL1885775 CHEMBL1613162 CHEMBL1865230 CHEMBL1875312
+30 . 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=10 minimum score=0.86 
+#  Using CHEMBL259562 CHEMBL177909 CHEMBL176704 CHEMBL120673 CHEMBL1138 CHEMBL195023 CHEMBL199141 CHEMBL174491 CHEMBL107053 CHEMBL485896
+31 . 1 28 31 0.86 N1(-c2:c:c:c(-F):c:c:2)-C(-C(-C-C-C-c2:c:c:c:c:c:2)-C-1-c1:c:c:c(-O):c:c:1)=O
+#   query=CHEMBL1515359 num hits=10 minimum score=0.88 
+#  Using CHEMBL1515359 CHEMBL1590658 CHEMBL1447567 CHEMBL1384017 CHEMBL1456416 CHEMBL1308819 CHEMBL1703007 CHEMBL1707819 CHEMBL1500793 CHEMBL1334715
+32 . 1 31 33 0.82 S(-N1-C-C-O-C-C-1)(-c1:c:c:c(-N(-C-C)-C-C):c(-N-C(-C=C-c2:c:c:c:c:c:2)=O):c:1)(=O)=O
+#   query=CHEMBL223517 num hits=10 minimum score=0.83 
+#  Using CHEMBL223517 CHEMBL375852 CHEMBL434754 CHEMBL223851 CHEMBL435928 CHEMBL374943 CHEMBL221004 CHEMBL385331 CHEMBL220155 CHEMBL376521
+33 . 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=10 minimum score=0.97 
+#  Using CHEMBL57249 CHEMBL56975 CHEMBL57605 CHEMBL57346 CHEMBL292007 CHEMBL57155 CHEMBL294448 CHEMBL298618 CHEMBL57321 CHEMBL58633
+34 . 1 31 33 0.89 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-C-C)=O
+#   query=CHEMBL1435859 num hits=10 minimum score=0.86 
+#  Using CHEMBL1435859 CHEMBL1520489 CHEMBL1336826 CHEMBL1535074 CHEMBL1525774 CHEMBL1558729 CHEMBL1313694 CHEMBL1324110 CHEMBL1400190 CHEMBL1517635
+35 . 1 19 20 0.26 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=10 minimum score=0.90 
+#  Using CHEMBL1354685 CHEMBL471754 CHEMBL489760 CHEMBL504875 CHEMBL1208197 CHEMBL1208242 CHEMBL510531 CHEMBL480306 CHEMBL1395870 CHEMBL515444
+36 . 1 25 25 6.44 O(-C(-C)=O)-C1-C-C-C(-C)(-C)-C(-C-C-C-C-C-C-C(-C-C)-C(-C)-C-C)-C-1
+#   query=CHEMBL1549146 num hits=10 minimum score=0.89 
+#  Using CHEMBL1549146 CHEMBL1536719 CHEMBL1337300 CHEMBL1871432 CHEMBL1463138 CHEMBL1870200 CHEMBL1444492 CHEMBL1698364 CHEMBL1307508 CHEMBL1499080
+37 . 1 24 26 0.65 O(-C)-c1:c:c:c:c:c:1-C(-N-c1:n(-C2-C-C-N(-C-C)-C-C-2):n:c:c:1)=O
+#   query=CHEMBL197465 num hits=10 minimum score=0.77 
+#  Using CHEMBL197465 CHEMBL195452 CHEMBL425740 CHEMBL196949 CHEMBL196541 CHEMBL195865 CHEMBL194695 CHEMBL194706 CHEMBL372547 CHEMBL195916
+38 . 1 21 23 0.33 s1:c2:n:c:c(-C(-N-C-c3:c:c:c(-Cl):c:c:3)=O):c:c:2:c:c:1-C
+#   query=CHEMBL1415078 num hits=10 minimum score=0.90 
+#  Using CHEMBL1415078 CHEMBL1868349 CHEMBL1568856 CHEMBL1426293 CHEMBL1889912 CHEMBL1468751 CHEMBL1558120 CHEMBL1458882 CHEMBL1582330 CHEMBL1494743
+39 . 1 22 24 0.47 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=10 minimum score=0.89 
+#  Using CHEMBL1564645 CHEMBL1433675 CHEMBL1359935 CHEMBL1707451 CHEMBL1866766 CHEMBL1558882 CHEMBL1436269 CHEMBL1470327 CHEMBL1395269 CHEMBL1486456
+40 . 1 24 26 0.27 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=10 minimum score=0.96 
+#  Using CHEMBL312185 CHEMBL314782 CHEMBL81991 CHEMBL314431 CHEMBL86158 CHEMBL82637 CHEMBL430831 CHEMBL315453 CHEMBL315042 CHEMBL86208
+41 . 1 25 27 1.91 N1(-N=C(-c2:c:c:c(-O-C):c(-O):c:2)-C2-C-C=C-C-C-2-C-1=O)-C(-C-C)-C-C
+#   query=CHEMBL1773608 num hits=10 minimum score=0.87 
+#  Using CHEMBL1773608 CHEMBL69224 CHEMBL167834 CHEMBL67056 CHEMBL594248 CHEMBL68562 CHEMBL596552 CHEMBL608678 CHEMBL68832 CHEMBL1773609
+42 . 1 20 22 0.35 O-c1:c:c(-O):c:c2:o:c(-c3:c:c:c:c:c:3):c(-C):c(:c:2:1)=O
+#   query=CHEMBL1365088 num hits=10 minimum score=0.74 
+#  Using CHEMBL1365088 CHEMBL1489011 CHEMBL1383634 CHEMBL1479325 CHEMBL1346180 CHEMBL1300826 CHEMBL1598603 CHEMBL1349004 CHEMBL1903863 CHEMBL1423885
+43 . 1 18 19 0.15 O=C(-N-C)-C-S-c1:s:c(:n(-c2:c:c:c:c:c:2):n:1)=S
+#   query=CHEMBL1862634 num hits=10 minimum score=0.89 
+#  Using CHEMBL1862634 CHEMBL1858421 CHEMBL1859278 CHEMBL1861987 CHEMBL1862649 CHEMBL1862563 CHEMBL1859305 CHEMBL1862397 CHEMBL1859376 CHEMBL1858124
+44 . 1 19 21 0.23 O(-C)-c1:c:c:c(-c2:o:c:c(-C-n3:c:c:n:c:3):n:2):c:c:1
+#   query=CHEMBL563796 num hits=10 minimum score=0.99 
+#  Using CHEMBL551656 CHEMBL563796 CHEMBL561978 CHEMBL559467 CHEMBL550503 CHEMBL562866 CHEMBL552190 CHEMBL181547 CHEMBL359567 CHEMBL373316
+45 . 1 30 32 27.01 n12-C-c:c(-c:2:c:c2-C(-O)(-C-C)-C(-O-C-c:2:c:1=O)=O):n:c(:c:c:c-O):c(:c):c-C-C-C
+#   query=CHEMBL1170490 num hits=10 minimum score=0.91 
+#  Using CHEMBL1170490 CHEMBL1683773 CHEMBL1170492 CHEMBL1170494 CHEMBL1170493 CHEMBL1170501 CHEMBL1170491 CHEMBL1170500 CHEMBL1170489 CHEMBL1170502
+46 F -1 -1 -1 30.00 -
+#   query=CHEMBL1717387 num hits=10 minimum score=0.78 
+#  Using CHEMBL1717387 CHEMBL1347515 CHEMBL1385174 CHEMBL1705831 CHEMBL1367476 CHEMBL1579241 CHEMBL1566608 CHEMBL1571840 CHEMBL1727290 CHEMBL1486787
+47 . 1 20 21 0.25 N(-C-C1(-c2:c:c:c:c:c:2)-C-C-O-C-C-1)-C(-c:c:c:c)=O
+#   query=CHEMBL136497 num hits=10 minimum score=0.68 
+#  Using CHEMBL136497 CHEMBL1490418 CHEMBL342886 CHEMBL134971 CHEMBL135081 CHEMBL138906 CHEMBL1486300 CHEMBL439612 CHEMBL138262 CHEMBL139250
+48 . 1 14 15 0.06 N-c1:n:c(-c2:c:c:c:c:c:2):n:c(-N):n:1
+#   query=CHEMBL452673 num hits=10 minimum score=0.87 
+#  Using CHEMBL452673 CHEMBL46084 CHEMBL289650 CHEMBL442691 CHEMBL449886 CHEMBL45980 CHEMBL298425 CHEMBL494440 CHEMBL196 CHEMBL591665
+49 . 1 12 12 0.04 O1-C(-C(-O)=C(-O)-C-1-C(-O)-C-O)=O
+#   query=CHEMBL157509 num hits=10 minimum score=0.91 
+#  Using CHEMBL157509 CHEMBL182170 CHEMBL181762 CHEMBL348601 CHEMBL347220 CHEMBL183415 CHEMBL155356 CHEMBL369771 CHEMBL182855 CHEMBL1766347
+50 . 1 34 37 1.50 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=10 minimum score=0.73 
+#  Using CHEMBL1390704 CHEMBL1410096 CHEMBL1422732 CHEMBL1585304 CHEMBL1402279 CHEMBL1481525 CHEMBL1571651 CHEMBL1879156 CHEMBL1366367 CHEMBL1471907
+51 . 1 16 17 0.08 S(-O-c1:c:c:c:c:c:1)(-c1:c:c:c:c:c:1)(=O)=O
+#   query=CHEMBL1783552 num hits=10 minimum score=0.76 
+#  Using CHEMBL1783552 CHEMBL1783556 CHEMBL1783546 CHEMBL1783547 CHEMBL1783548 CHEMBL1783554 CHEMBL1783553 CHEMBL1783549 CHEMBL1783555 CHEMBL1783550
+52 . 1 15 15 0.04 S=C(-N-C-C)-N-C-c1:n:c(-Cl):c:n:c:1-N
+#   query=CHEMBL144221 num hits=10 minimum score=0.72 
+#  Using CHEMBL144221 CHEMBL144276 CHEMBL146098 CHEMBL145154 CHEMBL144220 CHEMBL148420 CHEMBL343649 CHEMBL358788 CHEMBL359000 CHEMBL424127
+53 . 1 15 15 0.15 n1:n:c(-C-C):c(-C-C):n:c:1-c:c:c:c:c
+#   query=CHEMBL1716431 num hits=10 minimum score=0.91 
+#  Using CHEMBL1716431 CHEMBL1720610 CHEMBL1555155 CHEMBL1724851 CHEMBL1417971 CHEMBL1733788 CHEMBL1343472 CHEMBL1709536 CHEMBL1735609 CHEMBL1733910
+54 . 1 30 32 0.36 S(-N1-C-C-N(-C)-C-C-1)(-c1:c:c:c:c(-C(-N(-C)-C-C(-N-c2:c:c:c:c:c:2)=O)=O):c:1)(=O)=O
+#   query=CHEMBL1254142 num hits=10 minimum score=0.92 
+#  Using CHEMBL1254142 CHEMBL1254396 CHEMBL1254236 CHEMBL1254237 CHEMBL1254397 CHEMBL1254323 CHEMBL1254322 CHEMBL1631243 CHEMBL1631244 CHEMBL1631241
+55 . 1 24 25 0.50 N(-N-C1-C(-O-C(-O-C)-C-C=1)-c1:c:c:c:c:c:1)(-c:c:c:c:c)-C(-C)=O
+#   query=CHEMBL1086447 num hits=10 minimum score=0.61 
+#  Using CHEMBL1086447 CHEMBL256146 CHEMBL465675 CHEMBL1439332 CHEMBL92219 CHEMBL206566 CHEMBL1077271 CHEMBL1077289 CHEMBL1091090 CHEMBL1091091
+56 . 1 6 5 0.01 C(-C-C)-C-C-C
+#   query=CHEMBL455651 num hits=10 minimum score=0.93 
+#  Using CHEMBL455651 CHEMBL454648 CHEMBL455429 CHEMBL462385 CHEMBL509406 CHEMBL453655 CHEMBL453862 CHEMBL509881 CHEMBL455428 CHEMBL451462
+57 . 1 25 27 0.40 O=C(-N)-c1:c:c:c(-N-c2:n:c:c:c(-c3:n(-C(-C)-C):c(-C):n:c:3):n:2):c:c:1
+#   query=CHEMBL251545 num hits=10 minimum score=0.81 
+#  Using CHEMBL251545 CHEMBL251544 CHEMBL251144 CHEMBL251146 CHEMBL251336 CHEMBL400920 CHEMBL251145 CHEMBL251337 CHEMBL248718 CHEMBL251338
+58 . 1 35 38 2.78 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=10 minimum score=0.87 
+#  Using CHEMBL1557193 CHEMBL1455372 CHEMBL1392923 CHEMBL1516512 CHEMBL1382266 CHEMBL1538046 CHEMBL1391696 CHEMBL1546532 CHEMBL1524318 CHEMBL1350459
+59 . 1 23 24 0.11 S(-N-c1:c:c:c:c:c:1)(-c1:c:c:c(-C(-O-C-C(-N)=O)=O):c:c:1)(=O)=O
+#   query=CHEMBL1705567 num hits=10 minimum score=0.89 
+#  Using CHEMBL1705567 CHEMBL1543230 CHEMBL1441857 CHEMBL1902012 CHEMBL1510785 CHEMBL1403909 CHEMBL1461581 CHEMBL1721403 CHEMBL1332788 CHEMBL1571633
+60 . 1 23 25 0.33 O=C(-N-c1:n(-C2-C-C-N(-C-c3:c:c:c:c:c:3)-C-C-2):n:c:c:1)-C-C
+#   query=CHEMBL129470 num hits=10 minimum score=0.90 
+#  Using CHEMBL129470 CHEMBL130352 CHEMBL435011 CHEMBL341102 CHEMBL126022 CHEMBL128449 CHEMBL129697 CHEMBL126911 CHEMBL128500 CHEMBL338569
+61 . 1 17 18 0.11 O-c1:n:n:c(-C(-F)(-F)-F):c:1-C-c1:c:c:c:c:c:1
+#   query=CHEMBL463786 num hits=10 minimum score=0.79 
+#  Using CHEMBL463786 CHEMBL456839 CHEMBL473267 CHEMBL456832 CHEMBL511351 CHEMBL460409 CHEMBL474083 CHEMBL513772 CHEMBL463787 CHEMBL460408
+62 . 1 22 23 0.27 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=10 minimum score=0.95 
+#  Using CHEMBL1879423 CHEMBL1892495 CHEMBL1870495 CHEMBL1704794 CHEMBL1869191 CHEMBL1899700 CHEMBL1869087 CHEMBL1870714 CHEMBL1873903 CHEMBL1882030
+63 . 1 32 34 1.76 S1(-N(-C-c2:c:c:c(-c(:c):c:c:c):c:c:2)-C(-C-C)-C(-N(-C-c2:n:n:n(-C-C):c:2)-C-C-1)=O)(=O)=O
+#   query=CHEMBL1093042 num hits=10 minimum score=0.75 
+#  Using CHEMBL1093042 CHEMBL1092762 CHEMBL33691 CHEMBL1088902 CHEMBL1089339 CHEMBL1093041 CHEMBL1093359 CHEMBL1579408 CHEMBL142155 CHEMBL1088876
+64 . 1 12 12 0.02 N(-c1:c:c:c:c:c:1)-C(-C-C-C)=O
+#   query=CHEMBL1630591 num hits=10 minimum score=0.72 
+#  Using CHEMBL1630591 CHEMBL1630599 CHEMBL1630590 CHEMBL1630604 CHEMBL1630606 CHEMBL1630605 CHEMBL1630598 CHEMBL1630587 CHEMBL1630609 CHEMBL1630589
+65 . 1 14 15 0.07 o1:n:c(-c2:c:c:c:c:c:2):n:c:1-N-C-C
+#   query=CHEMBL360642 num hits=10 minimum score=0.90 
+#  Using CHEMBL360642 CHEMBL186585 CHEMBL183203 CHEMBL360181 CHEMBL185958 CHEMBL188182 CHEMBL359967 CHEMBL366151 CHEMBL184652 CHEMBL185672
+66 . 1 21 23 0.27 S(-c1:c:c:c:c:c:1)(-c1:c2:c:c:c:c:c:2:n(-C-C-N):c:1)(=O)=O
+#   query=CHEMBL1209628 num hits=10 minimum score=0.90 
+#  Using CHEMBL1209628 CHEMBL1209625 CHEMBL1208801 CHEMBL1209627 CHEMBL1209693 CHEMBL1209695 CHEMBL1209624 CHEMBL1209694 CHEMBL1209553 CHEMBL1209554
+67 . 1 19 21 0.25 S1(-N(-C-c2:c:c:c:c:c:2)-C-c2:n(-C-1-C):c:n:c:2)(=O)=O
+#   query=CHEMBL588683 num hits=10 minimum score=0.74 
+#  Using CHEMBL588683 CHEMBL1336856 CHEMBL1444540 CHEMBL369893 CHEMBL1411758 CHEMBL1899954 CHEMBL1478941 CHEMBL1452877 CHEMBL1384771 CHEMBL588525
+68 . 1 16 17 0.09 F-C(-F)(-F)-c1:n:n(-c2:c:c:c(-N):c:c:2):c:c:1
+#   query=CHEMBL403999 num hits=10 minimum score=0.79 
+#  Using CHEMBL403999 CHEMBL252616 CHEMBL252817 CHEMBL252200 CHEMBL254080 CHEMBL252404 CHEMBL252001 CHEMBL399283 CHEMBL253655 CHEMBL251800
+69 . 1 25 27 1.23 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=10 minimum score=0.86 
+#  Using CHEMBL1863000 CHEMBL1863213 CHEMBL1863286 CHEMBL1862908 CHEMBL1863300 CHEMBL1863047 CHEMBL1862825 CHEMBL1863107 CHEMBL1862800 CHEMBL1863001
+70 . 1 28 31 2.18 Cl-c1:c:c:c(-C(-N-C2-C-C-N(-c3:c:c:c:c:c:3)-C-C-2)-c2:c:c:c:n:c:2):c(-F):c:1
+#   query=CHEMBL230154 num hits=10 minimum score=0.93 
+#  Using CHEMBL218010 CHEMBL230154 CHEMBL230512 CHEMBL389084 CHEMBL231229 CHEMBL230513 CHEMBL276220 CHEMBL398200 CHEMBL387586 CHEMBL415671
+71 F -1 -1 -1 30.00 -
+#   query=CHEMBL93151 num hits=10 minimum score=0.88 
+#  Using CHEMBL93151 CHEMBL92530 CHEMBL431267 CHEMBL328893 CHEMBL330011 CHEMBL110903 CHEMBL266806 CHEMBL262447 CHEMBL8242 CHEMBL90741
+72 . 1 22 22 0.25 S(-N-C1-C-C-N(-C-c:c:c-C)-C-1=O)(-c(:s:c(:c):c:c):c)(=O)=O
+#   query=CHEMBL62331 num hits=10 minimum score=0.67 
+#  Using CHEMBL62331 CHEMBL63979 CHEMBL65255 CHEMBL194335 CHEMBL122679 CHEMBL66531 CHEMBL371804 CHEMBL370275 CHEMBL191863 CHEMBL194765
+73 . 1 14 15 0.09 O-c1:n:c(-C-n2:c:c:n:c:2):c:c(-O):n:1
+#   query=CHEMBL1684754 num hits=10 minimum score=0.92 
+#  Using CHEMBL1684754 CHEMBL1684751 CHEMBL1684764 CHEMBL1209130 CHEMBL65761 CHEMBL1210918 CHEMBL1684761 CHEMBL1210920 CHEMBL1684758 CHEMBL472713
+74 . 1 20 22 0.36 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=10 minimum score=0.92 
+#  Using CHEMBL1303660 CHEMBL1531488 CHEMBL1717011 CHEMBL1486504 CHEMBL1390910 CHEMBL1453090 CHEMBL1464438 CHEMBL396126 CHEMBL1486301 CHEMBL233942
+75 . 1 18 20 0.36 N(-C-C)-C(-c1:c:c:c:c2-C-c3:c:c:c:c:c:3-c:2:1)=O
+#   query=CHEMBL1414016 num hits=10 minimum score=0.77 
+#  Using CHEMBL1414016 CHEMBL11757 CHEMBL269225 CHEMBL1421035 CHEMBL1478659 CHEMBL1584624 CHEMBL1307706 CHEMBL1600012 CHEMBL1448117 CHEMBL1374857
+76 . 1 9 8 0.04 n(:n):c:c:c-c:c:c:c
+#   query=CHEMBL56853 num hits=10 minimum score=0.92 
+#  Using CHEMBL56853 CHEMBL236609 CHEMBL59111 CHEMBL59293 CHEMBL59292 CHEMBL57980 CHEMBL418296 CHEMBL58716 CHEMBL557178 CHEMBL59015
+77 . 1 24 27 0.72 N1(-C)-C-C-C(-N-c2:n:c3:c:c:c:c:c:3:n:2-C-c2:c:c:c:c:c:2)-C-C-1
+#   query=CHEMBL1507792 num hits=10 minimum score=0.73 
+#  Using CHEMBL1507792 CHEMBL1540709 CHEMBL1360741 CHEMBL1301599 CHEMBL1510038 CHEMBL1613405 CHEMBL1461844 CHEMBL1369529 CHEMBL1600393 CHEMBL1466654
+78 . 1 13 13 0.05 N(-C-C)(-C-C)-C-N-c1:c:c:c:c:c:1
+#   query=CHEMBL1626337 num hits=10 minimum score=0.91 
+#  Using CHEMBL1626337 CHEMBL1443519 CHEMBL1400156 CHEMBL581244 CHEMBL531273 CHEMBL1615697 CHEMBL530738 CHEMBL533847 CHEMBL1312574 CHEMBL1359668
+79 . 1 23 25 1.04 S-C1-N(-c2:c:c:c:c:c:2)-C(-C-C)(-C-C)-C(-N=1)=N-c1:c:c:c:c:c:1
+#   query=CHEMBL1426980 num hits=10 minimum score=0.78 
+#  Using CHEMBL1426980 CHEMBL1367779 CHEMBL1501071 CHEMBL1429374 CHEMBL1447602 CHEMBL1559979 CHEMBL1312185 CHEMBL1375532 CHEMBL1539700 CHEMBL1350146
+80 . 1 17 18 0.27 N(-c1:n:n:c(-c:c:c:c):c2:c:c:c:c:c:2:1)-C-C
+#   query=CHEMBL134572 num hits=10 minimum score=0.89 
+#  Using CHEMBL134572 CHEMBL334643 CHEMBL422085 CHEMBL334330 CHEMBL135390 CHEMBL236488 CHEMBL244621 CHEMBL397034 CHEMBL341429 CHEMBL436999
+81 . 1 25 28 2.18 O-C(-c1:c:c:c(-C2-c3:c:c:c:c:c:3-N(-C)-c3:c:c:c:c:c:3-N=2):c:c:1)=O
+#   query=CHEMBL186264 num hits=10 minimum score=0.90 
+#  Using CHEMBL186264 CHEMBL189774 CHEMBL188753 CHEMBL187330 CHEMBL189122 CHEMBL366114 CHEMBL189517 CHEMBL365904 CHEMBL186042 CHEMBL187818
+82 . 1 24 26 0.30 S1-c2:c:c(-O-C):c(-O-C):c:c:2-C-C-1-C(-C-C-c1:c:c:n(-C):c:c:1)=O
+#   query=CHEMBL1076349 num hits=10 minimum score=0.82 
+#  Using CHEMBL1076349 CHEMBL1081540 CHEMBL1076329 CHEMBL1079403 CHEMBL1079404 CHEMBL1688539 CHEMBL1076316 CHEMBL92985 CHEMBL242541 CHEMBL329672
+83 . 1 17 19 0.29 N(-c1:c:c:c:c:c:1)-c1:n:c:n:c2:c:c:c:c:c:2:1
+#   query=CHEMBL1429042 num hits=10 minimum score=0.73 
+#  Using CHEMBL1429042 CHEMBL1566722 CHEMBL30323 CHEMBL1485600 CHEMBL44789 CHEMBL271153 CHEMBL272907 CHEMBL577321 CHEMBL146512 CHEMBL405857
+84 . 1 12 13 0.09 Cl-c1:c:c:c2:c(-N):c:c:n:c:2:c:1
+#   query=CHEMBL1496959 num hits=10 minimum score=0.77 
+#  Using CHEMBL1496959 CHEMBL1412911 CHEMBL1341532 CHEMBL1223785 CHEMBL1870637 CHEMBL1223786 CHEMBL1223787 CHEMBL393548 CHEMBL1223722 CHEMBL1347610
+85 . 1 14 14 0.05 S1-C(-C(-N=C-1-N-C-C)=O)=C-c:c:c:c
+#   query=CHEMBL1346702 num hits=10 minimum score=0.83 
+#  Using CHEMBL1346702 CHEMBL1401072 CHEMBL1875494 CHEMBL1548413 CHEMBL532504 CHEMBL1419150 CHEMBL1414619 CHEMBL1699019 CHEMBL1873631 CHEMBL1580154
+86 . 1 20 22 0.35 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=10 minimum score=0.80 
+#  Using CHEMBL1877604 CHEMBL1883026 CHEMBL1896697 CHEMBL1893624 CHEMBL1885251 CHEMBL1897458 CHEMBL1725301 CHEMBL1886204 CHEMBL1897581 CHEMBL1455709
+87 . 1 13 14 0.08 S(-C)-c1:n:c:n:c2:n(-C-C):c:n:c:2:1
+#   query=CHEMBL297333 num hits=10 minimum score=0.87 
+#  Using CHEMBL297333 CHEMBL1335686 CHEMBL451369 CHEMBL298000 CHEMBL44629 CHEMBL1578952 CHEMBL1490762 CHEMBL1714538 CHEMBL1450818 CHEMBL47113
+88 . 1 17 18 0.13 N(-c1:c:c:c:c:c:1-F)-C(-c1:c:c:c:c(-O):c:1)=O
+#   query=CHEMBL1834460 num hits=10 minimum score=0.98 
+#  Using CHEMBL1834460 CHEMBL1834459 CHEMBL1834268 CHEMBL1834269 CHEMBL1834267 CHEMBL1834264 CHEMBL1834265 CHEMBL1834270 CHEMBL1834273 CHEMBL1834271
+89 F -1 -1 -1 30.00 -
+#   query=CHEMBL376730 num hits=10 minimum score=0.55 
+#  Using CHEMBL376730 CHEMBL221845 CHEMBL220761 CHEMBL375010 CHEMBL220966 CHEMBL220870 CHEMBL182291 CHEMBL360293 CHEMBL72621 CHEMBL131321
+90 . 1 14 14 0.06 N(-C)-C(-C(-O-c1:c:c:c:c:c:1)-c:c)=O
+#   query=CHEMBL1552152 num hits=10 minimum score=0.93 
+#  Using CHEMBL1552152 CHEMBL1455215 CHEMBL1475531 CHEMBL1513432 CHEMBL1513527 CHEMBL1322889 CHEMBL1326206 CHEMBL1555349 CHEMBL1592374 CHEMBL1903327
+91 . 1 23 25 0.36 O=C(-N-C-C)-C-n1:c2:c:c:c:c:c:2:c(-c2:c:c:c:c:c:2):n:c:1=O
+#   query=CHEMBL1560249 num hits=10 minimum score=0.98 
+#  Using CHEMBL1560249 CHEMBL1325820 CHEMBL1433807 CHEMBL1552215 CHEMBL1555288 CHEMBL1436461 CHEMBL1356401 CHEMBL1447168 CHEMBL1331963 CHEMBL1371425
+92 . 1 33 37 7.72 S(-c1:c:c:c:c:c:1)(-c1:c(:c2:c:c3-O-C-O-c:3:c:c:2:n(-C-C(-N-c2:c:c:c:c:c:2)=O):c:1)=O)(=O)=O
+#   query=CHEMBL573784 num hits=10 minimum score=0.66 
+#  Using CHEMBL573784 CHEMBL444505 CHEMBL239567 CHEMBL238524 CHEMBL575617 CHEMBL394319 CHEMBL238550 CHEMBL468906 CHEMBL1421665 CHEMBL464996
+93 . 1 12 12 0.04 O-c1:c:c:c(-C-C-C):c:c:1-C-C
+#   query=CHEMBL321253 num hits=10 minimum score=0.67 
+#  Using CHEMBL321253 CHEMBL113303 CHEMBL265564 CHEMBL113566 CHEMBL113367 CHEMBL113495 CHEMBL116979 CHEMBL114184 CHEMBL115049 CHEMBL432243
+94 . 1 20 21 0.07 O(-c1:c:c:c(-c2:c:c:c:c:c:2):c:c:1)-C-C-C-C-C-C-C
+#   query=CHEMBL1587600 num hits=10 minimum score=0.66 
+#  Using CHEMBL1587600 CHEMBL1577811 CHEMBL1406898 CHEMBL1522967 CHEMBL1336596 CHEMBL1430930 CHEMBL1522992 CHEMBL119467 CHEMBL1415092 CHEMBL1464077
+95 . 1 17 18 0.11 N1(-C-C-N(-C)-C-C-1)-C(-C=C-c1:c:c:c:c:c:1)=O
+#   query=CHEMBL1529305 num hits=10 minimum score=0.84 
+#  Using CHEMBL1529305 CHEMBL80533 CHEMBL78640 CHEMBL1715643 CHEMBL1610623 CHEMBL1889944 CHEMBL80858 CHEMBL76545 CHEMBL1376090 CHEMBL1337003
+96 . 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=10 minimum score=0.95 
+#  Using CHEMBL1412891 CHEMBL1436349 CHEMBL1515378 CHEMBL1559919 CHEMBL1734792 CHEMBL1583974 CHEMBL1562374 CHEMBL1382859 CHEMBL1401409 CHEMBL1476141
+97 . 1 21 23 0.41 s1:c2:c:c:c:c:c:2:c2:c(:n(-C-C(-N-C-C)=O):n:c(-C):c:1:2)=O
+#   query=CHEMBL308924 num hits=10 minimum score=0.56 
+#  Using CHEMBL308924 CHEMBL306462 CHEMBL69452 CHEMBL142742 CHEMBL497516 CHEMBL484849 CHEMBL509995 CHEMBL516670 CHEMBL104253 CHEMBL45468
+98 . 1 9 8 0.04 N(-C)-C-C-C-C-C-C-C
+#   query=CHEMBL1456124 num hits=10 minimum score=0.92 
+#  Using CHEMBL1456124 CHEMBL60169 CHEMBL70783 CHEMBL1541 CHEMBL1210885 CHEMBL54324 CHEMBL1210886 CHEMBL69723 CHEMBL55252 CHEMBL293043
+99 . 1 24 26 0.32 S1-C-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=10 minimum score=0.59 
+#  Using CHEMBL1494629 CHEMBL1584098 CHEMBL1490120 CHEMBL1491763 CHEMBL1398613 CHEMBL435794 CHEMBL138605 CHEMBL140930 CHEMBL423916 CHEMBL139328
+100 . 1 13 13 0.07 S-C(-c1:c:c:c:c:c:1)=N-N-C-C-C
+#   query=CHEMBL173740 num hits=10 minimum score=0.47 
+#  Using CHEMBL173740 CHEMBL149514 CHEMBL348471 CHEMBL153718 CHEMBL417469 CHEMBL170139 CHEMBL150652 CHEMBL152967 CHEMBL345493 CHEMBL170809
+101 . 1 7 6 0.01 N-S(-O-C-C)(=O)=O
+#   query=CHEMBL586727 num hits=10 minimum score=0.67 
+#  Using CHEMBL586727 CHEMBL69464 CHEMBL531769 CHEMBL527536 CHEMBL507304 CHEMBL546322 CHEMBL1711696 CHEMBL581009 CHEMBL549287 CHEMBL528058
+102 . 1 16 17 0.13 N(-C-C)-C-c1:c:c:c:c(-c2:c:c:c:c:c:2):c:1
+#   query=CHEMBL1486340 num hits=10 minimum score=0.72 
+#  Using CHEMBL1486340 CHEMBL1452458 CHEMBL1410118 CHEMBL1610983 CHEMBL1714401 CHEMBL1352515 CHEMBL1444346 CHEMBL1307270 CHEMBL600724 CHEMBL1328275
+103 . 1 14 14 0.06 N(-N=C-c1:c:c(-N(-O)=O):c:c:c:1-O)-C
+#   query=CHEMBL211403 num hits=10 minimum score=0.49 
+#  Using CHEMBL211403 CHEMBL1615485 CHEMBL350935 CHEMBL457236 CHEMBL573371 CHEMBL211834 CHEMBL213851 CHEMBL375659 CHEMBL1785033 CHEMBL557903
+104 . 1 11 11 0.02 N1(-C-C-N-C-C-1)-C(-O-C-C)=O
+#   query=CHEMBL1391359 num hits=10 minimum score=0.83 
+#  Using CHEMBL1391359 CHEMBL1429455 CHEMBL1503032 CHEMBL483788 CHEMBL1452178 CHEMBL1530513 CHEMBL1326811 CHEMBL1535468 CHEMBL1440688 CHEMBL1562551
+105 . 1 17 18 0.14 O=C(-N-c:c:c)-C-S-c1:n:c:n:c2:s:c:c:c:2:1
+#   query=CHEMBL348321 num hits=10 minimum score=0.84 
+#  Using CHEMBL348321 CHEMBL157311 CHEMBL157860 CHEMBL171968 CHEMBL157602 CHEMBL156001 CHEMBL173588 CHEMBL367568 CHEMBL119136 CHEMBL315765
+106 . 1 28 28 0.19 N(-C(-C(-N-C=O)-C-C)=O)-C(-C-c1:c:c:c(-O-C-C-O):c:c:1)-C(-N-C-C-C-C)=O
+#   query=CHEMBL1578524 num hits=10 minimum score=0.81 
+#  Using CHEMBL1578524 CHEMBL1416774 CHEMBL1371441 CHEMBL1519317 CHEMBL1869740 CHEMBL1388483 CHEMBL524888 CHEMBL1876575 CHEMBL1356526 CHEMBL1598669
+107 . 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=10 minimum score=0.90 
+#  Using CHEMBL39432 CHEMBL288239 CHEMBL39749 CHEMBL36939 CHEMBL37639 CHEMBL286794 CHEMBL298253 CHEMBL289762 CHEMBL49823 CHEMBL289715
+108 . 1 30 33 1.94 N1(-C-c2:c:c:c:c:c:2)-C(-C-c2:c:c:c:c:c:2)-C(-O)-C(-N-C-1=O)-C-C-c1:c:c:c:c:c:1
+#   query=CHEMBL1408591 num hits=10 minimum score=0.72 
+#  Using CHEMBL1408591 CHEMBL1902218 CHEMBL1875623 CHEMBL1882574 CHEMBL1381301 CHEMBL1715377 CHEMBL1312635 CHEMBL1388343 CHEMBL1491256 CHEMBL1586324
+109 . 1 22 23 0.07 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=10 minimum score=0.85 
+#  Using CHEMBL518634 CHEMBL1704815 CHEMBL1418700 CHEMBL1863627 CHEMBL1512923 CHEMBL1450804 CHEMBL1354429 CHEMBL1289297 CHEMBL1601491 CHEMBL1357844
+110 . 1 14 15 0.06 S1(-N=C(-N-C-C)-c2:c:c:c:c:c-1:2)(=O)=O
+#   query=CHEMBL132029 num hits=10 minimum score=0.97 
+#  Using CHEMBL132029 CHEMBL424455 CHEMBL334504 CHEMBL134518 CHEMBL319468 CHEMBL336998 CHEMBL133985 CHEMBL102213 CHEMBL132716 CHEMBL16727
+111 . 1 25 28 1.31 F-c1:c:n2:c(:c(-C(-O)=O):c:c(-C3-C-C-3):c:2:c(-C):c:1-N1-C-C-C(-N)-C-1)=O
+#   query=CHEMBL1087235 num hits=10 minimum score=0.78 
+#  Using CHEMBL1087235 CHEMBL1088424 CHEMBL1080322 CHEMBL1087236 CHEMBL1080323 CHEMBL1088423 CHEMBL1079525 CHEMBL1080110 CHEMBL1076221 CHEMBL1081376
+112 . 1 25 28 2.41 O(-C)-C-C-C(-n1:c(:n:c2:c:n:c(-n3:c4:c:c:c:c:c:4:n:c:3):n:c:1:2)=O)-C
+#   query=CHEMBL1631985 num hits=10 minimum score=0.94 
+#  Using CHEMBL1631985 CHEMBL1631992 CHEMBL1631988 CHEMBL1631982 CHEMBL1631991 CHEMBL1631986 CHEMBL1631987 CHEMBL289977 CHEMBL1631989 CHEMBL44902
+113 . 1 25 27 0.42 O(-C(-C)=O)-C1-C-c2:c(-O):c:c(-O):c:c:2-O-C-1-c1:c:c(-O):c(-O):c(-O):c:1
+#   query=CHEMBL1360358 num hits=10 minimum score=0.89 
+#  Using CHEMBL1360358 CHEMBL1882457 CHEMBL1475545 CHEMBL1406085 CHEMBL1492407 CHEMBL227491 CHEMBL571380 CHEMBL576687 CHEMBL1434292 CHEMBL209737
+114 . 1 17 19 0.26 O=C1-N-c2:c:c:c:c:c:2-C-1=N-c1:c:c:c:c:c:1
+#   query=CHEMBL1650166 num hits=10 minimum score=0.81 
+#  Using CHEMBL1650166 CHEMBL1650167 CHEMBL1650168 CHEMBL1650169 CHEMBL1650170 CHEMBL1650171 CHEMBL197750 CHEMBL200436 CHEMBL229059 CHEMBL198017
+115 . 1 21 23 0.33 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=10 minimum score=0.97 
+#  Using CHEMBL446402 CHEMBL55548 CHEMBL56850 CHEMBL56245 CHEMBL57416 CHEMBL416672 CHEMBL53734 CHEMBL56930 CHEMBL59202 CHEMBL293289
+116 . 1 29 32 5.06 O-C(-c1:c:c:c(-F):c:c:1-F)(-C-n1:n:c:n:c:1)-C(-n1:c(:c2:c:c:c:c:c:2:n:c:1)=O)-C
+#   query=CHEMBL1301589 num hits=10 minimum score=0.80 
+#  Using CHEMBL1301589 CHEMBL1471462 CHEMBL1570077 CHEMBL1388415 CHEMBL1565906 CHEMBL1588100 CHEMBL1534141 CHEMBL1385552 CHEMBL1309718 CHEMBL1542250
+117 . 1 14 14 0.06 N(-C-C)-C(-c1:n:o:c(-c:c:c:c):c:1)=O
+#   query=CHEMBL1179879 num hits=10 minimum score=0.88 
+#  Using CHEMBL1179879 CHEMBL103361 CHEMBL1184042 CHEMBL329756 CHEMBL1179882 CHEMBL103398 CHEMBL1179876 CHEMBL103325 CHEMBL1183812 CHEMBL319090
+118 . 1 28 30 0.28 S(-N)(-c1:c:c:c(-N-C(-C-n2:c(-C):c:c(-c3:c:c:c:c:c:3):c:c:2-C)=O):c:c:1)(=O)=O
+#   query=CHEMBL1364465 num hits=10 minimum score=0.94 
+#  Using CHEMBL1364465 CHEMBL1512149 CHEMBL1700824 CHEMBL1591769 CHEMBL1598006 CHEMBL1472793 CHEMBL1476393 CHEMBL1324206 CHEMBL1518796 CHEMBL1448833
+119 F -1 -1 -1 30.00 -
+#   query=CHEMBL1543239 num hits=10 minimum score=0.86 
+#  Using CHEMBL1543239 CHEMBL1564604 CHEMBL1333113 CHEMBL1350875 CHEMBL1733981 CHEMBL1418291 CHEMBL1306995 CHEMBL1726004 CHEMBL1442753 CHEMBL1581876
+120 . 1 15 16 0.13 n1(-C):c(:c:c(-O-C-C):c2:c:c:c:c:c:1:2)=O
+#   query=CHEMBL14150 num hits=10 minimum score=0.91 
+#  Using CHEMBL14150 CHEMBL14263 CHEMBL237057 CHEMBL394389 CHEMBL261622 CHEMBL335490 CHEMBL412235 CHEMBL384301 CHEMBL268363 CHEMBL384237
+121 . 1 22 22 0.30 O=C(-N(-C)-C(-C)-C(-N)=O)-C(-N-C(-C-N)=O)-C-c1:c:c:c:c:c:1
+#   query=CHEMBL461747 num hits=10 minimum score=0.96 
+#  Using CHEMBL461747 CHEMBL459873 CHEMBL461558 CHEMBL462196 CHEMBL518819 CHEMBL451793 CHEMBL451798 CHEMBL451794 CHEMBL507711 CHEMBL461934
+122 . 1 30 33 1.06 S(-C)-c1:c:c:c(-N-c2:n:c:n:c(-N3-C-C-C(-c4:o:n:c(-C):n:4)-C-C-3):c:2-N(-O)=O):c:c:1
+#   query=CHEMBL1336167 num hits=10 minimum score=0.89 
+#  Using CHEMBL1336167 CHEMBL1557360 CHEMBL1517671 CHEMBL1471594 CHEMBL1305046 CHEMBL1549414 CHEMBL1487133 CHEMBL1447549 CHEMBL1539062 CHEMBL1272150
+123 . 1 19 20 0.12 S(-c1:n:n:c(-c2:c:c:o:c:2-C):n:1-C-C)-C-C(-N-C)=O
+#   query=CHEMBL1835542 num hits=10 minimum score=0.80 
+#  Using CHEMBL1835542 CHEMBL1627573 CHEMBL1835541 CHEMBL1835631 CHEMBL1835543 CHEMBL43326 CHEMBL1080760 CHEMBL1627935 CHEMBL595896 CHEMBL1078633
+124 . 1 19 20 0.72 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=10 minimum score=0.84 
+#  Using CHEMBL1346488 CHEMBL1507603 CHEMBL1895340 CHEMBL1328949 CHEMBL1464506 CHEMBL1589685 CHEMBL1457655 CHEMBL1430223 CHEMBL1418609 CHEMBL1428360
+125 . 1 15 16 0.12 N1(-C-C)-C-C-C(-O-c2:c:c:c:c:c:2)-C-C-1
+#   query=CHEMBL497810 num hits=10 minimum score=0.88 
+#  Using CHEMBL497810 CHEMBL410462 CHEMBL495538 CHEMBL495747 CHEMBL523892 CHEMBL496357 CHEMBL495537 CHEMBL523930 CHEMBL495555 CHEMBL496367
+126 . 1 31 34 2.55 N(-O)-C(-C1-C-C-1(-C-c1:c:c:c(-O-C-c2:c:c(-C):n:c3:c:c:c:c:c:3:2):c:c:1)-C(-O-C)=O)=O
+#   query=CHEMBL240571 num hits=10 minimum score=0.87 
+#  Using CHEMBL240571 CHEMBL240568 CHEMBL391056 CHEMBL240364 CHEMBL240780 CHEMBL427860 CHEMBL400412 CHEMBL240572 CHEMBL235556 CHEMBL467771
+127 . 1 28 30 0.58 Cl-c1:c:c:c(-C-C(-C)-C(-N2-C-C-N(-c3:c:c:c:c:c:3-C(-N)-C-C)-C-C-2)=O):c:c:1
+#   query=CHEMBL1493110 num hits=10 minimum score=0.91 
+#  Using CHEMBL1493110 CHEMBL1307679 CHEMBL1417009 CHEMBL1313102 CHEMBL1522624 CHEMBL1502812 CHEMBL1535548 CHEMBL1403821 CHEMBL1599264 CHEMBL1468115
+128 . 1 16 16 0.16 O=C(-N-C-C-C)-C-n1:n:c(-C-C):c(-C-C):c:1
+#   query=CHEMBL1396278 num hits=10 minimum score=0.92 
+#  Using CHEMBL1396278 CHEMBL1513574 CHEMBL1398337 CHEMBL1864430 CHEMBL1903694 CHEMBL1302499 CHEMBL1385757 CHEMBL1881742 CHEMBL1885594 CHEMBL1357373
+129 . 1 24 26 0.44 N1(-C-C(-N-C)=O)-C(-C(-N-C-1=O)(-c1:c:c:c:c:c:1)-c1:c:c:c:c:c:1)=O
+#   query=CHEMBL1323993 num hits=10 minimum score=0.94 
+#  Using CHEMBL1323993 CHEMBL1893615 CHEMBL1506293 CHEMBL1371668 CHEMBL1506372 CHEMBL1418878 CHEMBL1501493 CHEMBL1370248 CHEMBL1326465 CHEMBL1439801
+130 . 1 23 25 0.41 S(-N1-C-C-C-C(-C(-N-C-C)=O)-C-1)(-c1:c:c:c:c2:n:s:n:c:2:1)(=O)=O
+#   query=CHEMBL463629 num hits=10 minimum score=0.94 
+#  Using CHEMBL463629 CHEMBL459694 CHEMBL463630 CHEMBL459693 CHEMBL463685 CHEMBL517616 CHEMBL463434 CHEMBL463886 CHEMBL462844 CHEMBL462845
+131 . 1 35 39 28.86 S(-c1:o:c(-c2:c:c:n:c:c:2):n:n:1)-C-c1:n:c2:c:c:c:c:c:2:c(:n:1-N(-C-c1:c:c:c:c:c:1)-C(-C)=O)=O
+#   query=CHEMBL592286 num hits=10 minimum score=0.95 
+#  Using CHEMBL592286 CHEMBL602948 CHEMBL591577 CHEMBL600482 CHEMBL591580 CHEMBL592285 CHEMBL592529 CHEMBL592528 CHEMBL591107 CHEMBL591581
+132 . 1 25 27 0.69 F-c1:c:c:c:c2:c(:c(-C(-O)=O):c:n(-C-c3:n:c:c(-c(:c):c):c:c:3):c:2:1)=O
+#   query=CHEMBL1502981 num hits=10 minimum score=0.77 
+#  Using CHEMBL1502981 CHEMBL1326579 CHEMBL1376071 CHEMBL1413880 CHEMBL162412 CHEMBL1605376 CHEMBL1471312 CHEMBL1380919 CHEMBL257781 CHEMBL1711145
+133 . 1 20 21 0.17 S(-N1-C-C-N(-c(:n:c:c):c)-C-C-1)(-c1:c:c:c:c:c:1)(=O)=O
+#   query=CHEMBL1513849 num hits=10 minimum score=0.74 
+#  Using CHEMBL1513849 CHEMBL1309105 CHEMBL1529046 CHEMBL1505721 CHEMBL1394975 CHEMBL1700480 CHEMBL1587756 CHEMBL1498927 CHEMBL1517000 CHEMBL1452208
+134 . 1 14 15 0.06 s1:c:c:c:c:1-C(-N-c1:c:c:c:c:c:1)=O
+#   query=CHEMBL314644 num hits=10 minimum score=0.91 
+#  Using CHEMBL314644 CHEMBL309322 CHEMBL84498 CHEMBL265780 CHEMBL82368 CHEMBL50073 CHEMBL298633 CHEMBL51623 CHEMBL50516 CHEMBL53920
+135 . 1 20 22 0.30 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=10 minimum score=0.76 
+#  Using CHEMBL1258809 CHEMBL483847 CHEMBL1258808 CHEMBL1317869 CHEMBL1257538 CHEMBL1257423 CHEMBL1241095 CHEMBL1257539 CHEMBL1257424 CHEMBL1241096
+136 . 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=10 minimum score=0.89 
+#  Using CHEMBL1317644 CHEMBL1545148 CHEMBL1729948 CHEMBL1302794 CHEMBL1368724 CHEMBL1511675 CHEMBL1868695 CHEMBL1730527 CHEMBL1730207 CHEMBL1901814
+137 . 1 23 26 0.76 O=C1-N(-c2:c:c:c:c:c:2)-C-C(-c2:n:c3:c:c:c:c:c:3:n:2-C-C)-C-1
+#   query=CHEMBL1878427 num hits=10 minimum score=0.81 
+#  Using CHEMBL1878427 CHEMBL1902202 CHEMBL1704337 CHEMBL1893663 CHEMBL1874866 CHEMBL1878979 CHEMBL1871862 CHEMBL1864181 CHEMBL1880915 CHEMBL1356152
+138 . 1 12 11 0.07 N(-C)-C(-C)-C-C(-C)-c:c:c:c:c
+#   query=CHEMBL1420530 num hits=10 minimum score=0.78 
+#  Using CHEMBL1420530 CHEMBL1491268 CHEMBL1533719 CHEMBL1349966 CHEMBL1503141 CHEMBL1331496 CHEMBL1566306 CHEMBL1471336 CHEMBL1407723 CHEMBL1463986
+139 . 1 18 19 0.07 N(-C#N)(-c1:n:c(-C):c:c(-C):n:1)-C-c1:c:c:c:c:c:1
+#   query=CHEMBL314618 num hits=10 minimum score=0.95 
+#  Using CHEMBL314618 CHEMBL286759 CHEMBL84358 CHEMBL83783 CHEMBL312702 CHEMBL83495 CHEMBL83793 CHEMBL79468 CHEMBL82471 CHEMBL23456
+140 . 1 20 22 0.28 S(-c1:c:c:c:c:c:1)-c1:c2:c:c(-Cl):c:c:c:2:n:c:1-C(-N)=O
+#   query=CHEMBL452117 num hits=10 minimum score=0.84 
+#  Using CHEMBL452117 CHEMBL500857 CHEMBL458035 CHEMBL459379 CHEMBL501597 CHEMBL460007 CHEMBL509963 CHEMBL460094 CHEMBL460016 CHEMBL446985
+141 . 1 13 14 0.07 O=C(-N)-c1:n:c2:c:c:c:c:c:2:n:1-C
+#   query=CHEMBL537001 num hits=10 minimum score=0.71 
+#  Using CHEMBL537001 CHEMBL540890 CHEMBL536537 CHEMBL253874 CHEMBL30167 CHEMBL139437 CHEMBL566193 CHEMBL203403 CHEMBL540891 CHEMBL25913
+142 . 1 12 11 0.05 N(-C)-C(-C-c:c:c:c:c)-C-C-C
+#   query=CHEMBL1490377 num hits=10 minimum score=0.89 
+#  Using CHEMBL1490377 CHEMBL1607984 CHEMBL1411799 CHEMBL1325194 CHEMBL1594330 CHEMBL1531020 CHEMBL1542794 CHEMBL1452139 CHEMBL1451987 CHEMBL1554503
+143 . 1 15 16 0.12 n1:c2-C-C-C-C(-c:2:c(-C):c:1-C(-O-C)=O)=O
+#   query=CHEMBL447883 num hits=10 minimum score=0.67 
+#  Using CHEMBL447883 CHEMBL486244 CHEMBL487870 CHEMBL488234 CHEMBL508497 CHEMBL1417740 CHEMBL449453 CHEMBL443163 CHEMBL445202 CHEMBL504475
+144 . 1 13 13 0.04 n(:c):c:c(-C#C-c1:c:c:c:c:c:1):c
+#   query=CHEMBL1278036 num hits=10 minimum score=0.84 
+#  Using CHEMBL1278036 CHEMBL1278035 CHEMBL1275633 CHEMBL1277326 CHEMBL1310216 CHEMBL1278130 CHEMBL1258388 CHEMBL470700 CHEMBL1258954 CHEMBL470710
+145 . 1 20 23 0.45 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=10 minimum score=0.75 
+#  Using CHEMBL552501 CHEMBL561836 CHEMBL559630 CHEMBL500225 CHEMBL1585828 CHEMBL1301325 CHEMBL1722642 CHEMBL1372596 CHEMBL1308328 CHEMBL1419583
+146 . 1 20 22 0.28 O=C(-N-c1:c:c:c:c:c:1)-C-c1:n:n:c:c2:c:c:c:c:c:2:1
+#   query=CHEMBL1526716 num hits=10 minimum score=0.91 
+#  Using CHEMBL1526716 CHEMBL1441140 CHEMBL1705975 CHEMBL1421647 CHEMBL1302888 CHEMBL1866621 CHEMBL1407329 CHEMBL1876557 CHEMBL1741734 CHEMBL1703004
+147 . 1 22 22 0.27 s1:n:n:c(-C(-N(-C(-C)-C)-C(-c(:c:c):c:c)-C(-N-C-C)=O)=O):c:1
+#   query=CHEMBL1474153 num hits=10 minimum score=0.97 
+#  Using CHEMBL1474153 CHEMBL1311442 CHEMBL1886844 CHEMBL1556574 CHEMBL1358400 CHEMBL1891219 CHEMBL1885181 CHEMBL1396078 CHEMBL1611124 CHEMBL1511054
+148 . 1 25 26 0.42 S(-N(-C-C)-C-C)(-c1:c:c:c2:n(-C-C(-N-C-C-C)=O):c(:o:c:2:c:1)=O)(=O)=O
+#   query=CHEMBL306291 num hits=10 minimum score=0.97 
+#  Using CHEMBL73627 CHEMBL73634 CHEMBL306291 CHEMBL450348 CHEMBL550911 CHEMBL1688688 CHEMBL1688689 CHEMBL1688690 CHEMBL1739858 CHEMBL102487
+149 . 1 11 10 0.01 N(-C-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
+150 . 1 19 20 0.21 o1:c:c:c:c:1-c1:n:c(-n:c:c:c):n:c(-C(-F)(-F)-F):c:1
+#   query=CHEMBL1766875 num hits=10 minimum score=0.63 
+#  Using CHEMBL1766875 CHEMBL1766876 CHEMBL67228 CHEMBL36332 CHEMBL1885172 CHEMBL1558829 CHEMBL1440707 CHEMBL1496393 CHEMBL1594096 CHEMBL1512584
+151 . 1 16 17 0.10 n1(-C-C-c2:c:c:c:c:c:2):c:c:c:n(-C):c:1=O
+#   query=CHEMBL1432592 num hits=10 minimum score=0.56 
+#  Using CHEMBL1432592 CHEMBL1715548 CHEMBL1388534 CHEMBL1595211 CHEMBL1726949 CHEMBL1865780 CHEMBL1504817 CHEMBL1353371 CHEMBL1733801 CHEMBL1606841
+152 . 1 6 6 0.01 c1:c:c:c:c:c:1
+#   query=CHEMBL1458595 num hits=10 minimum score=0.76 
+#  Using CHEMBL1458595 CHEMBL1725756 CHEMBL1579685 CHEMBL1416489 CHEMBL1453725 CHEMBL1867824 CHEMBL1467096 CHEMBL1423004 CHEMBL1605710 CHEMBL1526185
+153 . 1 21 21 0.22 S(-c1:n:n:n:n:1-C(-C-C)-C-C)-C-C(-N-c(:c:c):c:c:c)=O
+#   query=CHEMBL1720832 num hits=10 minimum score=0.80 
+#  Using CHEMBL1720832 CHEMBL1903758 CHEMBL1903527 CHEMBL1356465 CHEMBL1896077 CHEMBL1305688 CHEMBL1895872 CHEMBL1418266 CHEMBL1509835 CHEMBL1377506
+154 . 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=10 minimum score=0.84 
+#  Using CHEMBL99251 CHEMBL316507 CHEMBL318434 CHEMBL327726 CHEMBL97984 CHEMBL329271 CHEMBL98661 CHEMBL100202 CHEMBL321558 CHEMBL97992
+155 . 1 31 31 0.26 N(-C(-C)=O)-C(-C=C-C(-C)=C-C(-C)-C(-O-C)-C-c1:c:c:c:c:c:1)-C(-C)-C(-N-C-C(-O)=O)=O
+#   query=CHEMBL1561780 num hits=10 minimum score=0.84 
+#  Using CHEMBL1561780 CHEMBL1710839 CHEMBL1424683 CHEMBL1318100 CHEMBL1326068 CHEMBL252142 CHEMBL1538470 CHEMBL251945 CHEMBL252959 CHEMBL252143
+156 . 1 14 15 0.13 s1:c2:c:c:c:c:c:2:n:c:1-N-C-C-C-C
+#   query=CHEMBL54177 num hits=10 minimum score=0.93 
+#  Using CHEMBL54177 CHEMBL368137 CHEMBL176506 CHEMBL555549 CHEMBL176505 CHEMBL146681 CHEMBL543320 CHEMBL92560 CHEMBL145810 CHEMBL344110
+157 . 1 20 21 0.43 N(-C)(-C-C)-C-C-C(-c1:c:c:c:c:c:1)-c1:c:c:c:c(-Cl):c:1
+#   query=CHEMBL323384 num hits=10 minimum score=0.80 
+#  Using CHEMBL323384 CHEMBL107659 CHEMBL1160877 CHEMBL392112 CHEMBL551714 CHEMBL452819 CHEMBL459041 CHEMBL453077 CHEMBL455592 CHEMBL521395
+158 . 1 7 6 0.04 N(-C)(-C-C)-C(-C)-C
+#   query=CHEMBL445410 num hits=10 minimum score=0.90 
+#  Using CHEMBL445410 CHEMBL234871 CHEMBL245401 CHEMBL234402 CHEMBL232809 CHEMBL232810 CHEMBL428196 CHEMBL393993 CHEMBL233832 CHEMBL563452
+159 . 1 23 26 0.83 N(-C-C)-C-c1:c:c:c2-c3:n:n:c(-c4:c:c:c(-C):c:c:4):c:3-C-c:2:c:1
+#   query=CHEMBL260402 num hits=10 minimum score=0.92 
+#  Using CHEMBL260402 CHEMBL261039 CHEMBL406436 CHEMBL259660 CHEMBL681 CHEMBL261771 CHEMBL261038 CHEMBL406747 CHEMBL263127 CHEMBL261379
+160 . 1 17 18 0.06 n1(-C(-C)-c2:c:c:c:c:c:2):c:n:c:c:1-C(-O-C)=O
+#   query=CHEMBL476205 num hits=10 minimum score=0.82 
+#  Using CHEMBL476205 CHEMBL67493 CHEMBL1134 CHEMBL109873 CHEMBL109747 CHEMBL109458 CHEMBL119221 CHEMBL117000 CHEMBL120782 CHEMBL122587
+161 . 1 12 11 0.02 N(-C)(-C)(-C)-C-C-C-C-C-C-C-C
+#   query=CHEMBL1094532 num hits=10 minimum score=0.90 
+#  Using CHEMBL1094532 CHEMBL1094225 CHEMBL1095513 CHEMBL1099011 CHEMBL1095163 CHEMBL1094198 CHEMBL1095164 CHEMBL1094533 CHEMBL1094226 CHEMBL1078698
+162 . 1 27 28 0.48 O1-C(-c2:c(-C=C-C-C(-O)-C(-O)-C(-C=C-C(-C)-C-1-C)=O):c:c(-O-C):c:c:2-O)=O
+#   query=CHEMBL1529929 num hits=10 minimum score=0.97 
+#  Using CHEMBL1532295 CHEMBL1529929 CHEMBL1305661 CHEMBL1397545 CHEMBL1437004 CHEMBL1597755 CHEMBL1396678 CHEMBL1475330 CHEMBL1363702 CHEMBL1572467
+163 . 1 25 27 0.31 s1:c:c:c:c:1-C-C-N1-C(-C-C(-N-C)=O)-C(-N(-c2:c:c:c:c:c:2)-C-1=O)=O
+#   query=CHEMBL515866 num hits=10 minimum score=0.93 
+#  Using CHEMBL515866 CHEMBL470231 CHEMBL1717484 CHEMBL1705887 CHEMBL609006 CHEMBL474692 CHEMBL514490 CHEMBL515090 CHEMBL1316845 CHEMBL471671
+164 . 1 23 24 0.29 S(-N1-C-C-O-C-C-1)(-c1:c:c(-N-C(-C(-C)-C-C)=O):c:c:c:1-C)(=O)=O
+#   query=CHEMBL1241066 num hits=10 minimum score=0.74 
+#  Using CHEMBL1241066 CHEMBL112687 CHEMBL1762661 CHEMBL449577 CHEMBL1321401 CHEMBL1387986 CHEMBL1559722 CHEMBL1736137 CHEMBL1161368 CHEMBL1493127
+165 . 1 12 12 0.04 N(-c1:c:c:c(-C-O):c:c:1)-C(-C)=O
+#   query=CHEMBL99773 num hits=10 minimum score=0.97 
+#  Using CHEMBL99773 CHEMBL316911 CHEMBL329498 CHEMBL317334 CHEMBL316463 CHEMBL95440 CHEMBL318850 CHEMBL1185688 CHEMBL99481 CHEMBL318009
+166 F -1 -1 -1 30.00 -
+#   query=CHEMBL341071 num hits=10 minimum score=0.90 
+#  Using CHEMBL341071 CHEMBL338035 CHEMBL339445 CHEMBL124867 CHEMBL125843 CHEMBL126505 CHEMBL129270 CHEMBL210626 CHEMBL239282 CHEMBL126547
+167 . 1 14 16 0.22 O=C1-c2:c:c:c:c:c:2-c2:n:n:c:c:c-1:2
+#   query=CHEMBL1418043 num hits=10 minimum score=0.78 
+#  Using CHEMBL1418043 CHEMBL1710850 CHEMBL1399736 CHEMBL1523090 CHEMBL1422580 CHEMBL1339196 CHEMBL1365329 CHEMBL1467118 CHEMBL1732529 CHEMBL1467447
+168 . 1 18 19 0.10 n1:n:c(-c2:c:c:c:c:c:2):o:c:1-C-O-C(-c:c:c)=O
+#   query=CHEMBL1607821 num hits=10 minimum score=0.87 
+#  Using CHEMBL1607821 CHEMBL1742047 CHEMBL1421645 CHEMBL1404016 CHEMBL1335102 CHEMBL1314770 CHEMBL1477579 CHEMBL1529556 CHEMBL1483818 CHEMBL1570511
+169 . 1 21 22 0.10 O-N(-c1:c(-C):n:n(-C-C(-N-C-c2:c:c:c:c:c:2)=O):c:1-C)=O
+#   query=CHEMBL165777 num hits=10 minimum score=0.68 
+#  Using CHEMBL165777 CHEMBL353572 CHEMBL165970 CHEMBL164642 CHEMBL287831 CHEMBL1426764 CHEMBL1367042 CHEMBL1361720 CHEMBL1582325 CHEMBL1209724
+170 . 1 9 9 0.04 O=C-C-c1:c:c:c:c:c:1
+#   query=CHEMBL477844 num hits=10 minimum score=0.73 
+#  Using CHEMBL477844 CHEMBL509997 CHEMBL477265 CHEMBL477845 CHEMBL515021 CHEMBL511098 CHEMBL516122 CHEMBL478076 CHEMBL515306 CHEMBL477876
+171 . 1 12 12 0.03 O-N(-c1:n(-C-C-C):c:n:c:1-N)=O
+#   query=CHEMBL322946 num hits=10 minimum score=0.84 
+#  Using CHEMBL322946 CHEMBL109052 CHEMBL313609 CHEMBL66061 CHEMBL106923 CHEMBL67513 CHEMBL106979 CHEMBL106053 CHEMBL90477 CHEMBL321435
+172 . 1 19 21 0.26 O(-c1:c:c:c2-N=C3-N-C(-C-N-3-C-c:2:c:1)=O)-C-C-C-C
+#   query=CHEMBL1416467 num hits=10 minimum score=0.58 
+#  Using CHEMBL1416467 CHEMBL1466499 CHEMBL1448708 CHEMBL1550400 CHEMBL1372554 CHEMBL1347970 CHEMBL1369439 CHEMBL1464044 CHEMBL1703804 CHEMBL1469845
+173 . 1 14 14 0.04 S-C(-N1-C-C-C-C-C-1)=N-C-c:c:c:c
+#   query=CHEMBL534552 num hits=10 minimum score=0.87 
+#  Using CHEMBL534552 CHEMBL528240 CHEMBL548033 CHEMBL587584 CHEMBL533381 CHEMBL547317 CHEMBL548809 CHEMBL530890 CHEMBL588875 CHEMBL531793
+174 . 1 28 31 0.90 O=C(-N-c1:c:c:c:c:c:1)-N-C1-C-C-N(-c2:n:c(-N-c3:c:c:c:c:c:3):n:c:c:2)-C-1
+#   query=CHEMBL1602901 num hits=10 minimum score=0.65 
+#  Using CHEMBL1602901 CHEMBL1341362 CHEMBL1242350 CHEMBL1242442 CHEMBL1242261 CHEMBL576314 CHEMBL1444629 CHEMBL1516307 CHEMBL1241403 CHEMBL1378392
+175 . 1 10 10 0.04 S(-C)-c1:n:c:n:c:c:1:c:c
+#   query=CHEMBL100058 num hits=10 minimum score=0.72 
+#  Using CHEMBL100058 CHEMBL103509 CHEMBL410117 CHEMBL323076 CHEMBL322899 CHEMBL100593 CHEMBL100668 CHEMBL100060 CHEMBL420648 CHEMBL99912
+176 . 1 24 24 0.05 S(-C-C-C-C(-N-O)=O)-C-C(-N-C(-C)=O)-C(-N-C-c1:c:c:c:c:c:1)=O
+#   query=CHEMBL112773 num hits=10 minimum score=0.92 
+#  Using CHEMBL112773 CHEMBL110074 CHEMBL113967 CHEMBL325350 CHEMBL324077 CHEMBL110698 CHEMBL323945 CHEMBL110069 CHEMBL325237 CHEMBL332718
+177 . 1 22 24 0.44 Br-c1:o:c(-c2:n:c3:n(:n:2):c(-N):c:c(-C(-N(-C)-C-C)=O):c:3):c:c:1
+#   query=CHEMBL1585139 num hits=10 minimum score=0.73 
+#  Using CHEMBL1585139 CHEMBL1515303 CHEMBL1560245 CHEMBL1548834 CHEMBL1596516 CHEMBL1433236 CHEMBL1476838 CHEMBL1342063 CHEMBL1386587 CHEMBL1399278
+178 . 1 19 20 0.09 N(-C-c1:o:c:c:c:1)-C(-C-O-C(-c1:c:c:c:c:c:1)=O)=O
+#   query=CHEMBL1582693 num hits=10 minimum score=0.73 
+#  Using CHEMBL1582693 CHEMBL1444163 CHEMBL233117 CHEMBL1387289 CHEMBL1818399 CHEMBL1818400 CHEMBL1818401 CHEMBL1818402 CHEMBL1563200 CHEMBL1609005
+179 . 1 14 15 0.14 O=C(-N)-N-C-C1-C-C2-C-C-C-C(-C-2)-C-1
+#   query=CHEMBL361265 num hits=10 minimum score=0.97 
+#  Using CHEMBL361265 CHEMBL370950 CHEMBL372708 CHEMBL190363 CHEMBL191172 CHEMBL373086 CHEMBL370516 CHEMBL425722 CHEMBL191384 CHEMBL189421
+180 . 1 26 28 0.42 S1-c2:c:c:c:c:c:2-N-C-1=C(-C#N)-c1:n:c(-N-C-C-c(:c):c:c:c):n:c:c:1
+#   query=CHEMBL1320955 num hits=10 minimum score=0.61 
+#  Using CHEMBL1320955 CHEMBL1456519 CHEMBL1353064 CHEMBL1590524 CHEMBL1319782 CHEMBL1529877 CHEMBL1577480 CHEMBL1445374 CHEMBL1874823 CHEMBL1575350
+181 . 1 9 9 0.02 S(-c1:c:c:c:c:c:1)-C-C
+#   query=CHEMBL1890282 num hits=10 minimum score=0.90 
+#  Using CHEMBL1890282 CHEMBL1343013 CHEMBL1557553 CHEMBL1528227 CHEMBL1330255 CHEMBL1440211 CHEMBL1524567 CHEMBL1459799 CHEMBL1472132 CHEMBL1477493
+182 . 1 25 25 0.07 S(-N-C-C(-N(-C-c:c:c:c)-C-C(-N-C-C)=O)=O)(-c1:c:c:c:c:c:1)(=O)=O
+#   query=CHEMBL571367 num hits=10 minimum score=0.92 
+#  Using CHEMBL571367 CHEMBL571366 CHEMBL584745 CHEMBL585754 CHEMBL569819 CHEMBL572042 CHEMBL584331 CHEMBL454044 CHEMBL1868687 CHEMBL439119
+183 . 1 7 6 0.04 C(-c(:c):c:c)-C-C
+#   query=CHEMBL279268 num hits=10 minimum score=0.91 
+#  Using CHEMBL279268 CHEMBL18251 CHEMBL18040 CHEMBL275664 CHEMBL381680 CHEMBL18498 CHEMBL280009 CHEMBL18316 CHEMBL277118 CHEMBL278231
+184 . 1 24 26 0.51 S(-C)(-c1:c:c:c(-C2-C(-O)(-O-C(-C=2-c2:c:c:c:c:c:2)=O)-C):c:c:1)(=O)=O
+#   query=CHEMBL1585715 num hits=10 minimum score=0.82 
+#  Using CHEMBL1585715 CHEMBL1585411 CHEMBL1454276 CHEMBL1589098 CHEMBL1498081 CHEMBL1407310 CHEMBL1535091 CHEMBL1391355 CHEMBL1539043 CHEMBL1551015
+185 . 1 16 17 0.20 O=C1-N-C(-S-C)=C(-C#N)-C(-c2:s:c:c:c:2)-C-1
+#   query=CHEMBL1554251 num hits=10 minimum score=0.96 
+#  Using CHEMBL1554251 CHEMBL1354889 CHEMBL1868823 CHEMBL1551252 CHEMBL1610537 CHEMBL1704041 CHEMBL1874310 CHEMBL1357176 CHEMBL1608874 CHEMBL1429706
+186 . 1 29 32 1.38 S(-C-C(-N-c:c:c)=O)-C1-N2-C(-c3:c:c:c:c:c:3-N=1)=N-C(-C-c1:c:c:c:c:c:1)-C-2=O
+#   query=CHEMBL7120 num hits=10 minimum score=0.91 
+#  Using CHEMBL7120 CHEMBL414184 CHEMBL6914 CHEMBL266874 CHEMBL7029 CHEMBL6844 CHEMBL7299 CHEMBL266474 CHEMBL6952 CHEMBL267877
+187 . 1 34 37 1.70 n1(-C-C=C-c2:c:c:c:c(-O-C-c3:n:c(-c4:c:c:c(-C(-F)(-F)-F):c:c:4):o:c:3-C):c:2):o:c(:n:c:1=O)=O
+#   query=CHEMBL1550007 num hits=10 minimum score=0.93 
+#  Using CHEMBL1550007 CHEMBL1505633 CHEMBL1331900 CHEMBL1494314 CHEMBL1880896 CHEMBL1335740 CHEMBL1332676 CHEMBL1741515 CHEMBL1741546 CHEMBL1566107
+188 . 1 24 26 0.69 O=C(-N-C-C)-c1:n:n2-C(-C-C(-N-c:2:c:1)-c1:c:c:c:c:c:1)-C(-F)(-F)-F
+#   query=CHEMBL250547 num hits=10 minimum score=0.99 
+#  Using CHEMBL250547 CHEMBL249689 CHEMBL249084 CHEMBL250342 CHEMBL249286 CHEMBL250545 CHEMBL249487 CHEMBL248903 CHEMBL248904 CHEMBL248905
+189 . 1 28 31 1.26 O1-C(-C-N-C(-C)=O)-C-N(-c2:c:c:c3-c4:n:n:c(-N-C-C):c:4-C-C-C-c:3:c:2)-C-1=O
+#   query=CHEMBL1479679 num hits=10 minimum score=0.83 
+#  Using CHEMBL1479679 CHEMBL1333382 CHEMBL1437584 CHEMBL1601350 CHEMBL1398008 CHEMBL1612903 CHEMBL1316483 CHEMBL1568754 CHEMBL1436972 CHEMBL1611932
+190 . 1 19 21 0.27 N(-c1:c:c:c:c(-c2:n:c3:c:c:c:c:c:3:o:2):c:1)-C(-C)=O
+#   query=CHEMBL1531250 num hits=10 minimum score=0.93 
+#  Using CHEMBL1531250 CHEMBL186873 CHEMBL478775 CHEMBL275097 CHEMBL206497 CHEMBL1330951 CHEMBL11943 CHEMBL206717 CHEMBL473329 CHEMBL515559
+191 . 1 24 27 3.96 N12-C-c3:c(-O-C):c(-O):c:c:c:3-C-C-2-c2:c:c(-O-C):c(-O):c:c:2-C-C-1
+#   query=CHEMBL83218 num hits=10 minimum score=0.87 
+#  Using CHEMBL83218 CHEMBL83958 CHEMBL309737 CHEMBL80007 CHEMBL81167 CHEMBL79769 CHEMBL79756 CHEMBL83992 CHEMBL79593 CHEMBL310632
+192 . 1 16 17 0.10 N1(-C-C-C)-C-C-C(-C-c2:c:c:c:c:c:2)-C-C-1
+#   query=CHEMBL1387840 num hits=10 minimum score=0.97 
+#  Using CHEMBL1387840 CHEMBL1721611 CHEMBL1444710 CHEMBL1311581 CHEMBL1544666 CHEMBL1701419 CHEMBL1485468 CHEMBL1377390 CHEMBL1585471 CHEMBL1551877
+193 . 1 30 32 0.82 S(-N1-C-C-N(-c2:c:c:c:c:c:2)-C-C-1)(-c1:c(-C(-N(-C-C)-C-C)=O):c(-C):n(-C):c:1-C)(=O)=O
+#   query=CHEMBL1205265 num hits=10 minimum score=0.81 
+#  Using CHEMBL72021 CHEMBL1205265 CHEMBL306281 CHEMBL307687 CHEMBL70596 CHEMBL1205242 CHEMBL73579 CHEMBL1205271 CHEMBL76189 CHEMBL72106
+194 . 1 22 22 0.12 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=10 minimum score=0.76 
+#  Using CHEMBL1401542 CHEMBL1406948 CHEMBL1592887 CHEMBL476125 CHEMBL328954 CHEMBL93176 CHEMBL518265 CHEMBL92149 CHEMBL526709 CHEMBL90303
+195 . 1 17 18 0.16 N(-c1:c:c:c:c:c:1)-c1:n:c:c:c(-c(:c):c:c):n:1
+#   query=CHEMBL469873 num hits=10 minimum score=0.88 
+#  Using CHEMBL469873 CHEMBL470694 CHEMBL19344 CHEMBL19068 CHEMBL298285 CHEMBL173039 CHEMBL347351 CHEMBL44877 CHEMBL155707 CHEMBL155870
+196 . 1 19 20 0.30 N(-C-C-c1:c:c:c:c:c:1)-C-C-c1:c:c:c(-O):c(-O):c:1
+#   query=CHEMBL1683389 num hits=10 minimum score=0.91 
+#  Using CHEMBL1683389 CHEMBL1683380 CHEMBL1683390 CHEMBL1683392 CHEMBL1683382 CHEMBL1683391 CHEMBL1683383 CHEMBL1683393 CHEMBL1683385 CHEMBL1683381
+197 . 1 24 26 0.70 N1(-C-c2:c:c(-C(-O)=O):c(:n3:c:c:c:c:c:3:2)=O)-C-c(:c):c(-C-C-1):c:c
+#   query=CHEMBL287438 num hits=10 minimum score=0.80 
+#  Using CHEMBL287438 CHEMBL26308 CHEMBL26531 CHEMBL26312 CHEMBL44993 CHEMBL25787 CHEMBL284423 CHEMBL26885 CHEMBL1651881 CHEMBL25750
+198 . 1 14 13 0.04 N(-C-C(-N)-C=O)-C(-C=C-C(-O-C)=O)=O
+#   query=CHEMBL1548042 num hits=10 minimum score=0.62 
+#  Using CHEMBL1548042 CHEMBL418770 CHEMBL31591 CHEMBL1368361 CHEMBL1822861 CHEMBL1519411 CHEMBL1890553 CHEMBL1557973 CHEMBL1901024 CHEMBL13504
+199 . 1 13 13 0.04 N(-C-C)-C-C-C-O-c1:c:c:c:c:c:1
+#   query=CHEMBL102702 num hits=10 minimum score=0.86 
+#  Using CHEMBL102702 CHEMBL191747 CHEMBL193716 CHEMBL1761594 CHEMBL1761589 CHEMBL77968 CHEMBL194709 CHEMBL1761598 CHEMBL1761597 CHEMBL1761601
+200 . 1 20 21 0.23 O(-C)-c1:c(-O-C):c:c(-C=C-c2:c:c:c:c:c:2):c:c:1-O-C
+#   query=CHEMBL1862983 num hits=10 minimum score=0.77 
+#  Using CHEMBL1862983 CHEMBL1863284 CHEMBL1863384 CHEMBL1863293 CHEMBL1863458 CHEMBL1862931 CHEMBL1862879 CHEMBL1862870 CHEMBL29140 CHEMBL1862913
+201 . 1 17 17 0.17 s(:c):c(-C(-O)(-c1:c:c:c:c:c:1)-c(:c):c:n:c):c
+#   query=CHEMBL1589902 num hits=10 minimum score=0.94 
+#  Using CHEMBL1589902 CHEMBL1553591 CHEMBL1356149 CHEMBL1564565 CHEMBL1356741 CHEMBL1568995 CHEMBL1474476 CHEMBL1590357 CHEMBL1337155 CHEMBL1317654
+202 . 1 29 32 1.87 S1(-O)-c2:c:c:c:c:c:2-C(-N(-C-c2:c:c:c:c(-Cl):c:2)-c2:c:c(-C(-N-C)=O):c:c:c-1:2)=O
+#   query=CHEMBL131286 num hits=10 minimum score=0.88 
+#  Using CHEMBL131286 CHEMBL130831 CHEMBL337002 CHEMBL340599 CHEMBL340542 CHEMBL128292 CHEMBL131318 CHEMBL445124 CHEMBL132009 CHEMBL129684
+203 . 1 26 29 0.76 N1(-C-c2:c:c:c:c:c:2)-C-C-C(-C(-C-1)=C-c1:c2:c:c:c:c:c:2:n(-C-C):c:1)=O
+#   query=CHEMBL117020 num hits=10 minimum score=0.92 
+#  Using CHEMBL117020 CHEMBL117890 CHEMBL323835 CHEMBL324074 CHEMBL1315946 CHEMBL1600280 CHEMBL1403878 CHEMBL428303 CHEMBL266272 CHEMBL8530
+204 . 1 21 22 0.14 S1-C-C(-C-O-C(-C)=O)=C(-N2-C(-C(-N-C(-C)=O)-C-1-2)=O)-C(-O)=O
+#   query=CHEMBL48083 num hits=10 minimum score=0.58 
+#  Using CHEMBL48083 CHEMBL45780 CHEMBL47394 CHEMBL44950 CHEMBL611666 CHEMBL596889 CHEMBL1529825 CHEMBL1683206 CHEMBL1498610 CHEMBL1450876
+205 . 1 13 13 0.06 N(-C)(-C-c1:c:c:c:c:c:1)-C(-N-C)=O
+#   query=CHEMBL1383719 num hits=10 minimum score=0.87 
+#  Using CHEMBL1383719 CHEMBL1503468 CHEMBL1393465 CHEMBL1701017 CHEMBL1353549 CHEMBL1502678 CHEMBL1506144 CHEMBL1608034 CHEMBL1429466 CHEMBL1541633
+206 . 1 16 16 0.06 N(-C)-C(-c1:c(-C):c(-C(-O-C-C)=O):n:c:1-C)=O
+#   query=CHEMBL30415 num hits=10 minimum score=0.74 
+#  Using CHEMBL30415 CHEMBL73653 CHEMBL1222684 CHEMBL30847 CHEMBL281751 CHEMBL30983 CHEMBL434196 CHEMBL1222615 CHEMBL1222833 CHEMBL30927
+207 . 1 16 15 0.03 N(-C(-C-C(-O)=O)-C(-C-O-C)=O)-C(-O-C-C)=O
+#   query=CHEMBL1317948 num hits=10 minimum score=0.76 
+#  Using CHEMBL1317948 CHEMBL1315586 CHEMBL1495445 CHEMBL1515689 CHEMBL1529158 CHEMBL1513529 CHEMBL1543907 CHEMBL1315613 CHEMBL1585742 CHEMBL1464798
+208 . 1 20 21 0.15 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=10 minimum score=0.85 
+#  Using CHEMBL388030 CHEMBL234297 CHEMBL388029 CHEMBL388031 CHEMBL234296 CHEMBL234514 CHEMBL234512 CHEMBL233886 CHEMBL234513 CHEMBL234096
+209 . 1 30 32 0.99 O=C(-N-c1:c:c:c:n:c:1-N-C-C1-C-C-C(-C#N)(-c2:c:c:c:c:c:2)-C-C-1)-C-C(-F)(-F)-F
+#   query=CHEMBL1709869 num hits=10 minimum score=0.70 
+#  Using CHEMBL1709869 CHEMBL1456727 CHEMBL1906789 CHEMBL1389763 CHEMBL1698860 CHEMBL1766589 CHEMBL1567657 CHEMBL1532163 CHEMBL1384611 CHEMBL1442679
+210 . 1 10 10 0.04 O=C(-N-c1:c:c:c:c:c:1)-C
+#   query=CHEMBL1224219 num hits=10 minimum score=0.89 
+#  Using CHEMBL1224219 CHEMBL1224220 CHEMBL1223878 CHEMBL1224218 CHEMBL1224223 CHEMBL1224147 CHEMBL1224222 CHEMBL1224221 CHEMBL1221438 CHEMBL1224146
+211 . 1 21 23 0.25 O(-C-c1:n:c(:c2:c:c:c:n:c:2:n:1)=O)-C-C-c1:c:c:c:c:c:1
+#   query=CHEMBL1382003 num hits=10 minimum score=0.95 
+#  Using CHEMBL1382003 CHEMBL361399 CHEMBL182890 CHEMBL360924 CHEMBL183571 CHEMBL367581 CHEMBL367352 CHEMBL182587 CHEMBL183883 CHEMBL362261
+212 . 1 25 28 0.82 O=c1:n(-c2:c:c:c:c:c:2):c(-S-C-C):n:c2:s:c:c(-c3:c:c:c:c:c:3):c:2:1
+#   query=CHEMBL181548 num hits=10 minimum score=0.96 
+#  Using CHEMBL181548 CHEMBL362437 CHEMBL361099 CHEMBL182595 CHEMBL181684 CHEMBL360905 CHEMBL367371 CHEMBL182165 CHEMBL181812 CHEMBL184930
+213 . 1 24 26 0.34 N(-c1:n2:n:c(-C):c(-c3:n:c:c:c:c:3):c:2:n:c(-C):c:1)(-C-C-C)-C-C-C
+#   query=CHEMBL285948 num hits=10 minimum score=0.95 
+#  Using CHEMBL285948 CHEMBL407310 CHEMBL287701 CHEMBL431702 CHEMBL285042 CHEMBL304327 CHEMBL285264 CHEMBL284329 CHEMBL286637 CHEMBL433497
+214 F -1 -1 -1 30.00 -
+#   query=CHEMBL601651 num hits=10 minimum score=0.93 
+#  Using CHEMBL601651 CHEMBL598070 CHEMBL600196 CHEMBL600019 CHEMBL589276 CHEMBL601653 CHEMBL602269 CHEMBL601652 CHEMBL604130 CHEMBL589521
+215 . 1 19 21 0.33 N1(-c2:c(:o:c3:c:c:c:c(-O):c:3:c:2-C)=O)-C-C-N-C-C-1
+#   query=CHEMBL547978 num hits=10 minimum score=0.84 
+#  Using CHEMBL547978 CHEMBL528237 CHEMBL588246 CHEMBL535335 CHEMBL587186 CHEMBL532272 CHEMBL532190 CHEMBL530327 CHEMBL580228 CHEMBL525696
+216 . 1 15 16 0.11 O=C(-N-c1:c:c:c:c:c:1)-c1:c:c:c:c:c:1
+#   query=CHEMBL364519 num hits=10 minimum score=0.84 
+#  Using CHEMBL364519 CHEMBL371366 CHEMBL362964 CHEMBL31687 CHEMBL193409 CHEMBL371365 CHEMBL271619 CHEMBL311423 CHEMBL194011 CHEMBL424370
+217 . 1 19 18 0.24 O=C(-N-C(-C-C)-C(-N-C)=O)-C(-N-C(-C-C)=O)-C-C-C
+#   query=CHEMBL523963 num hits=10 minimum score=0.91 
+#  Using CHEMBL523963 CHEMBL522957 CHEMBL489288 CHEMBL489289 CHEMBL490489 CHEMBL490877 CHEMBL490885 CHEMBL490290 CHEMBL491278 CHEMBL521579
+218 . 1 27 29 0.78 N1(-C-C-c2:c:c(-O-C):c(-O-C):c:c:2-C-1-C-c1:c:c:c:c:c:1)-C-C(-N-C-C)=O
+#   query=CHEMBL407779 num hits=10 minimum score=0.95 
+#  Using CHEMBL407779 CHEMBL263358 CHEMBL412513 CHEMBL262825 CHEMBL436683 CHEMBL410818 CHEMBL407681 CHEMBL216112 CHEMBL412472 CHEMBL439258
+219 F -1 -1 -1 30.00 -
+#   query=CHEMBL371930 num hits=10 minimum score=0.71 
+#  Using CHEMBL371930 CHEMBL1644316 CHEMBL1739099 CHEMBL1186068 CHEMBL261860 CHEMBL260987 CHEMBL406598 CHEMBL257975 CHEMBL539364 CHEMBL1189761
+220 . 1 14 13 0.06 P(-O)(-O)(-O-C-C-O-C-C-C(-O)-C-O)=O
+#   query=CHEMBL260907 num hits=10 minimum score=0.97 
+#  Using CHEMBL260907 CHEMBL259776 CHEMBL406221 CHEMBL259407 CHEMBL261742 CHEMBL261231 CHEMBL260804 CHEMBL258785 CHEMBL260756 CHEMBL428781
+221 . 1 38 42 16.27 O(-C)-c1:c:c:c:c:c:1-N1-C-C-N(-C-C-C-C(-N-C-c2:n:c3:c:c:c:c:c:3:c(:n:2-c2:c:c:c:c:c:2)=O)=O)-C-C-1
+#   query=CHEMBL1364025 num hits=10 minimum score=0.71 
+#  Using CHEMBL1364025 CHEMBL1878461 CHEMBL1391713 CHEMBL1380267 CHEMBL1485728 CHEMBL1589545 CHEMBL1607179 CHEMBL1734866 CHEMBL1874005 CHEMBL1597468
+222 . 1 15 15 0.04 S(-c(:n):n:c)-C-C(-N-c1:n:o:c(-C):c:1)=O
+#   query=CHEMBL1090993 num hits=10 minimum score=0.98 
+#  Using CHEMBL1090993 CHEMBL1090991 CHEMBL1090994 CHEMBL1091323 CHEMBL1089289 CHEMBL1090998 CHEMBL1090992 CHEMBL1090999 CHEMBL1089288 CHEMBL1089293
+223 . 1 41 44 27.53 S(-N1-C-c2:c(-c3:c:c:c(-C(-F)(-F)-F):c(-S-C-C-N(-C-C)-C-C):c:3):n:n(-C-C(-O)-C-N3-C-C-C-C-C-3):c:2-C-C-1)(-C)(=O)=O
+#   query=CHEMBL14683 num hits=10 minimum score=0.58 
+#  Using CHEMBL14683 CHEMBL14801 CHEMBL14797 CHEMBL14879 CHEMBL145533 CHEMBL277356 CHEMBL274687 CHEMBL279356 CHEMBL328152 CHEMBL14315
+224 . 1 10 10 0.06 o:c(-C1-C(-C)-C-C-N-C-1):n
+#   query=CHEMBL340222 num hits=10 minimum score=0.76 
+#  Using CHEMBL340222 CHEMBL121751 CHEMBL124595 CHEMBL121750 CHEMBL332297 CHEMBL1710278 CHEMBL1098430 CHEMBL1422015 CHEMBL1336550 CHEMBL429297
+225 . 1 15 15 0.06 N(-C-C-C-C-C)-C(-c1:c:c:c(-O):c:c:1)=O
+#   query=CHEMBL569319 num hits=10 minimum score=0.96 
+#  Using CHEMBL569319 CHEMBL569679 CHEMBL569617 CHEMBL569053 CHEMBL569681 CHEMBL569884 CHEMBL568824 CHEMBL569764 CHEMBL569732 CHEMBL569781
+226 . 1 39 41 0.69 N1(-C-C-N(-C(-C(-N-C(-c2:n:c(-c3:c:c:c:c:c:3):n:c(-O-C-C):c:2)=O)-C-C-C(-O)=O)=O)-C-C-1)-C(-O-C-C-C-C)=O
+#   query=CHEMBL33240 num hits=10 minimum score=0.64 
+#  Using CHEMBL33240 CHEMBL542633 CHEMBL538500 CHEMBL188289 CHEMBL553081 CHEMBL258829 CHEMBL32450 CHEMBL293212 CHEMBL258830 CHEMBL406189
+227 . 1 13 14 0.05 s1:c:c:c:c:1-C-N-c1:c:c:c:c:c:1
+#   query=CHEMBL269660 num hits=10 minimum score=0.88 
+#  Using CHEMBL269660 CHEMBL63202 CHEMBL31577 CHEMBL104714 CHEMBL292329 CHEMBL303898 CHEMBL63205 CHEMBL18496 CHEMBL13607 CHEMBL118257
+228 . 1 16 17 0.22 O-C-C(-n1:c2:c:c:n:c(-N):c:2:n:c:1)-C-C-C
+#   query=CHEMBL319090 num hits=10 minimum score=0.91 
+#  Using CHEMBL319090 CHEMBL1183812 CHEMBL103325 CHEMBL1179876 CHEMBL102793 CHEMBL1179857 CHEMBL99694 CHEMBL329756 CHEMBL1179780 CHEMBL1184042
+229 . 1 26 28 0.27 N(-c1:c:c:c:c:c:1)-C(-C-n1:c(-C-C):c:c(-c2:c:c:c:c:c:2):c:c:1-C-C)=O
+#   query=CHEMBL1380450 num hits=10 minimum score=0.98 
+#  Using CHEMBL1380450 CHEMBL1313908 CHEMBL1494369 CHEMBL1351567 CHEMBL1371356 CHEMBL1373371 CHEMBL1382597 CHEMBL1532686 CHEMBL1483841 CHEMBL1595952
+230 . 1 23 25 0.37 n1:c2-C-C(-c3:c:c:c:c(-O-C):c:3)-C-C(-c:2:c(-C):c:1-C(-O-C)=O)=O
+#   query=CHEMBL1877581 num hits=10 minimum score=0.93 
+#  Using CHEMBL1877581 CHEMBL1382356 CHEMBL1320987 CHEMBL1889447 CHEMBL1728986 CHEMBL1866243 CHEMBL1301363 CHEMBL1714355 CHEMBL1587536 CHEMBL1709505
+231 . 1 22 23 0.16 O-N(-c1:c(-C(-C)(-C)-C):n:n(-C):c:1-C(-N-c1:c:c:c:c:c:1)=O)=O
+#   query=CHEMBL1287992 num hits=10 minimum score=0.86 
+#  Using CHEMBL1287992 CHEMBL1288625 CHEMBL1287930 CHEMBL1287990 CHEMBL1287959 CHEMBL1287960 CHEMBL1288597 CHEMBL1288624 CHEMBL1288022 CHEMBL1288599
+232 . 1 18 19 0.17 O1-C-C(-C-O-C(-C)=O)-C=C(-c2:c:c:c:c:c:2)-C-1=O
+#   query=CHEMBL535836 num hits=10 minimum score=0.90 
+#  Using CHEMBL535836 CHEMBL536972 CHEMBL539088 CHEMBL559184 CHEMBL559161 CHEMBL539603 CHEMBL212774 CHEMBL539086 CHEMBL211357 CHEMBL380293
+233 . 1 27 28 0.22 o1:n:c(-C(-C(-N-C(-c:c:c:c)=O)-C-C-C-C-N)=O):n:c:1-C-c1:c:c:c:c:c:1
+#   query=CHEMBL59529 num hits=10 minimum score=0.93 
+#  Using CHEMBL59529 CHEMBL53453 CHEMBL300334 CHEMBL328953 CHEMBL417770 CHEMBL55883 CHEMBL94284 CHEMBL90024 CHEMBL174082 CHEMBL172125
+234 . 1 17 18 0.20 O=c1:n(-C):c(:c2:n:c(-N-C):n:c:2:n:1-C-C-C)=O
+#   query=CHEMBL66634 num hits=10 minimum score=0.94 
+#  Using CHEMBL66634 CHEMBL68730 CHEMBL542145 CHEMBL68521 CHEMBL66461 CHEMBL422232 CHEMBL66316 CHEMBL303477 CHEMBL70081 CHEMBL303006
+235 . 1 31 35 13.67 O=C(-N1-C-C-C2(-c3:c:c:c:c:c:3-C-C-2)-C-C-1)-C(-N-C(-C)=O)-C-c1:c2:c:c:c:c:c:2:n:c:1
+#   query=CHEMBL1376107 num hits=10 minimum score=0.86 
+#  Using CHEMBL1376107 CHEMBL1724687 CHEMBL1529821 CHEMBL1322295 CHEMBL1545555 CHEMBL1547642 CHEMBL1431513 CHEMBL1334780 CHEMBL1703948 CHEMBL1344376
+236 . 1 20 20 0.09 N(-c1:c:c:c:c:c:1-O-C)(-C-C(-N-C-C)=O)-C(-C-C-C)=O
+#   query=CHEMBL1708150 num hits=10 minimum score=0.83 
+#  Using CHEMBL1708150 CHEMBL1359275 CHEMBL1370781 CHEMBL1701236 CHEMBL1502841 CHEMBL1726106 CHEMBL1721575 CHEMBL1583961 CHEMBL1540000 CHEMBL1539179
+237 . 1 15 16 0.11 o1:c2:c:c:c:c:c:2:c(-C):c:1-C(-N-C-C)=O
+#   query=CHEMBL1464068 num hits=10 minimum score=0.90 
+#  Using CHEMBL1464068 CHEMBL1416943 CHEMBL1407525 CHEMBL1883452 CHEMBL1506657 CHEMBL1335620 CHEMBL1723676 CHEMBL1564068 CHEMBL1384336 CHEMBL1575366
+238 . 1 28 30 0.34 S(-N1-C-C-O-C-C-1)(-c1:c:c(-C=C-C(-N-c2:c:c:c:c:c:2)=O):c:c:c:1-O-C)(=O)=O
+#   query=CHEMBL1465573 num hits=10 minimum score=0.73 
+#  Using CHEMBL1465573 CHEMBL1324081 CHEMBL1398789 CHEMBL1499243 CHEMBL1367496 CHEMBL1550431 CHEMBL1382333 CHEMBL1527414 CHEMBL1540433 CHEMBL1300318
+239 . 1 16 18 0.26 S1-c2:c:c:c:c:c:2-C-C(-c2:c:c:c:c:c-1:2)=O
+#   query=CHEMBL1332450 num hits=10 minimum score=0.77 
+#  Using CHEMBL1332450 CHEMBL592596 CHEMBL600235 CHEMBL591126 CHEMBL1558065 CHEMBL1491222 CHEMBL1593320 CHEMBL1424665 CHEMBL589669 CHEMBL1457644
+240 . 1 16 16 0.12 N(-C-C)(-C-C)-C-c1:c:c:c:c(:n:c:c:c):c:1
+#   query=CHEMBL1835863 num hits=10 minimum score=0.82 
+#  Using CHEMBL1835863 CHEMBL1835864 CHEMBL1835749 CHEMBL1835750 CHEMBL1835867 CHEMBL1835751 CHEMBL1835870 CHEMBL1835868 CHEMBL1835747 CHEMBL1835869
+241 . 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=10 minimum score=0.94 
+#  Using CHEMBL309720 CHEMBL74141 CHEMBL75108 CHEMBL308166 CHEMBL78131 CHEMBL305693 CHEMBL308787 CHEMBL72932 CHEMBL311054 CHEMBL311099
+242 F -1 -1 -1 30.00 -
+#   query=CHEMBL1210902 num hits=10 minimum score=0.92 
+#  Using CHEMBL1210902 CHEMBL1210899 CHEMBL1210901 CHEMBL1210900 CHEMBL268814 CHEMBL409046 CHEMBL413230 CHEMBL385985 CHEMBL411973 CHEMBL454875
+243 . 1 14 13 0.10 N(-C)(-C-C)-C-C-C-C-c(:n:c:c):c:c
+#   query=CHEMBL1087823 num hits=10 minimum score=0.75 
+#  Using CHEMBL1087823 CHEMBL1099367 CHEMBL506805 CHEMBL1528633 CHEMBL411300 CHEMBL259632 CHEMBL499925 CHEMBL263464 CHEMBL268828 CHEMBL386533
+244 . 1 7 7 0.06 c1(-C):c:c:c:c:c:1
+#   query=CHEMBL1229251 num hits=10 minimum score=0.98 
+#  Using CHEMBL1229251 CHEMBL1214872 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449
+245 . 1 7 6 0.05 C(-C)(-C-C)-C-C-C
+#   query=CHEMBL1438657 num hits=10 minimum score=0.86 
+#  Using CHEMBL1438657 CHEMBL1325938 CHEMBL1446540 CHEMBL1400165 CHEMBL1162425 CHEMBL306935 CHEMBL1447888 CHEMBL76487 CHEMBL1407641 CHEMBL75817
+246 . 1 14 14 0.12 N(-C-C-C)-C(-c1:c:c:c:c:c:1-C=O)=O
+#   query=CHEMBL203870 num hits=10 minimum score=0.89 
+#  Using CHEMBL203870 CHEMBL38999 CHEMBL83930 CHEMBL41397 CHEMBL381278 CHEMBL41516 CHEMBL425046 CHEMBL381279 CHEMBL381692 CHEMBL82341
+247 . 1 20 22 0.30 N(-c1:n:c:n:c2:n(-C=C-c3:c:c:c:c:c:3):n:c:c:2:1)-C-C
+#   query=CHEMBL157994 num hits=10 minimum score=0.88 
+#  Using CHEMBL157994 CHEMBL170854 CHEMBL162537 CHEMBL161732 CHEMBL162359 CHEMBL161736 CHEMBL157582 CHEMBL161662 CHEMBL161729 CHEMBL159180
+248 . 1 16 18 0.27 n12-C-C-C-c3:c:c:c:c(:c(-C-C-N):c:2-C):c:1:3
+#   query=CHEMBL1773765 num hits=10 minimum score=0.90 
+#  Using CHEMBL1773765 CHEMBL1773764 CHEMBL1773652 CHEMBL1773766 CHEMBL1773767 CHEMBL1773768 CHEMBL1630652 CHEMBL1630653 CHEMBL1773655 CHEMBL1773654
+249 . 1 27 30 4.54 N(-c1:c:c:c:c:c:1)-c1:n2:c:c(-c3:n:c:c:n:3):c:c:c:2:n:c:1-c(:c):c:c:c:c
+#   query=CHEMBL1890200 num hits=10 minimum score=0.85 
+#  Using CHEMBL1890200 CHEMBL1868471 CHEMBL1311165 CHEMBL1608014 CHEMBL1365780 CHEMBL1484841 CHEMBL1377373 CHEMBL1391982 CHEMBL1402828 CHEMBL1520867
+250 . 1 18 19 0.12 N(-C-C)-C(-c1:o:c(-C-O-c2:c:c:c:c:c:2):c:c:1)=O
+#   query=CHEMBL261563 num hits=10 minimum score=0.58 
+#  Using CHEMBL261563 CHEMBL438909 CHEMBL505875 CHEMBL212723 CHEMBL407370 CHEMBL262601 CHEMBL1549526 CHEMBL214344 CHEMBL108545 CHEMBL1778729
+251 . 1 8 8 0.01 O-C-c1:c:c:c:c:c:1
+#   query=CHEMBL443922 num hits=10 minimum score=0.83 
+#  Using CHEMBL443922 CHEMBL488912 CHEMBL257424 CHEMBL488261 CHEMBL455511 CHEMBL505091 CHEMBL488911 CHEMBL257423 CHEMBL462387 CHEMBL449048
+252 . 1 16 17 0.09 O(-c1:c:c:c:c:c:1)-c1:c:c:c:c:c:1-C-N-C
+#   query=CHEMBL326614 num hits=10 minimum score=0.96 
+#  Using CHEMBL326614 CHEMBL345010 CHEMBL356360 CHEMBL62124 CHEMBL71742 CHEMBL68405 CHEMBL63569 CHEMBL146220 CHEMBL431169 CHEMBL144953
+253 . 1 36 40 20.84 O1-C(-C-O)-C(-O)-C(-N-C(-c2:c:c:c:c(-O-C):c:2)=O)-C-1-n1:c:n:c2:c(-N-C-c3:c:c:c:c:c:3):n:c:n:c:1:2
+#   query=CHEMBL1388546 num hits=10 minimum score=0.75 
+#  Using CHEMBL1388546 CHEMBL1404348 CHEMBL1379456 CHEMBL1331625 CHEMBL1425429 CHEMBL1319012 CHEMBL1611848 CHEMBL1873267 CHEMBL1600582 CHEMBL1433472
+254 . 1 16 17 0.09 S(-c1:n:n:c:n:1-C)-C-C(-c1:c:c:c:c:c:1)=O
+#   query=CHEMBL1447049 num hits=10 minimum score=0.90 
+#  Using CHEMBL1447049 CHEMBL1436558 CHEMBL1573053 CHEMBL499925 CHEMBL263464 CHEMBL268828 CHEMBL386533 CHEMBL386790 CHEMBL412043 CHEMBL406741
+255 . 1 9 8 0.06 N(-C-C)-C(-C)-C-C-O-C
+#   query=CHEMBL1516307 num hits=10 minimum score=0.93 
+#  Using CHEMBL1516307 CHEMBL1371147 CHEMBL1553183 CHEMBL1528672 CHEMBL1590625 CHEMBL1378851 CHEMBL1378392 CHEMBL1593156 CHEMBL1396351 CHEMBL1325058
+256 . 1 22 25 0.68 S(-c1:n:c:n:c2:s:c:c(-c3:c:c:c:c:c:3):c:2:1)-c1:n:n:n:n:1-C
+#   query=CHEMBL601398 num hits=10 minimum score=0.74 
+#  Using CHEMBL601398 CHEMBL529569 CHEMBL318213 CHEMBL331714 CHEMBL466993 CHEMBL440258 CHEMBL1207820 CHEMBL413403 CHEMBL218775 CHEMBL266042
+257 . 1 6 6 0.04 c1:c:c:c:c:c:1
+#   query=CHEMBL160400 num hits=10 minimum score=0.93 
+#  Using CHEMBL160400 CHEMBL156748 CHEMBL160137 CHEMBL159081 CHEMBL446169 CHEMBL350656 CHEMBL345398 CHEMBL160977 CHEMBL346080 CHEMBL160613
+258 . 1 26 27 0.46 N1(-C=C-C(-C2-C(-C(-C)=N-C(-C)=C-2-C(-O-C)=O)=C(-O)-O-C)=C-C-1)-C(-O-C)=O
+#   query=CHEMBL566138 num hits=10 minimum score=0.86 
+#  Using CHEMBL566138 CHEMBL566137 CHEMBL566140 CHEMBL566139 CHEMBL585184 CHEMBL577062 CHEMBL567841 CHEMBL585006 CHEMBL565886 CHEMBL576856
+259 . 1 20 22 0.31 O-N-C(-c1:n:c:c2:n(-C-c3:c:c:c:c:c:3):c:c:c:2:c:1)=O
+#   query=CHEMBL1596238 num hits=10 minimum score=0.73 
+#  Using CHEMBL1596238 CHEMBL1548909 CHEMBL1563685 CHEMBL1580044 CHEMBL1336125 CHEMBL1607151 CHEMBL1555696 CHEMBL1538925 CHEMBL529090 CHEMBL386497
+260 . 1 12 12 0.04 S(-N-C-C)(-c1:c:c:c:c:c:1)(=O)=O
+#   query=CHEMBL1431076 num hits=10 minimum score=0.98 
+#  Using CHEMBL1431076 CHEMBL1332051 CHEMBL1534361 CHEMBL1388042 CHEMBL1332298 CHEMBL1580970 CHEMBL1464415 CHEMBL1365870 CHEMBL1508367 CHEMBL1539385
+261 . 1 31 33 0.55 s1:n:c(-C(-N)=O):c(-N):c:1-C(-N(-c1:c:c:c:c:c:1-O-C)-C(-c1:o:c:c:c:1)-C(-N-C-C)=O)=O
+#   query=CHEMBL1641782 num hits=10 minimum score=0.89 
+#  Using CHEMBL1641782 CHEMBL1683654 CHEMBL1725304 CHEMBL1713030 CHEMBL1537919 CHEMBL1391979 CHEMBL1549956 CHEMBL1683655 CHEMBL1641781 CHEMBL1467187
+262 . 1 17 18 0.23 O(-C)-c1:c:c2:n:c:n:c(-N-C-C):c:2:c:c:1-O-C
+#   query=CHEMBL1075990 num hits=10 minimum score=0.78 
+#  Using CHEMBL1075990 CHEMBL1080842 CHEMBL1081776 CHEMBL1079998 CHEMBL1079833 CHEMBL1081021 CHEMBL1079999 CHEMBL1080022 CHEMBL1081020 CHEMBL1075989
+263 . 1 33 34 0.24 N(-C(-c1:c:c:c(-c2:c:c:c:c:c:2):c:c:1)=O)-C(-C-C)-C(-N-C(-C)-C(-N-C(-C=O)-C-C-C=O)=O)=O
+#   query=CHEMBL75345 num hits=10 minimum score=1.00 
+#  Using CHEMBL75345 CHEMBL176445 CHEMBL360706 CHEMBL32212 CHEMBL33830 CHEMBL35959 CHEMBL35372 CHEMBL48656 CHEMBL49512 CHEMBL52848
+264 . 1 24 27 0.82 N12-C-C3-N-C-3-C-2(-O-C)-C(-C-O-C(-N)=O)-C2-C(-C(-N)=C(-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
+265 . 1 29 32 1.05 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=10 minimum score=0.99 
+#  Using CHEMBL1379378 CHEMBL547656 CHEMBL1363712 CHEMBL1347853 CHEMBL584840 CHEMBL1728887 CHEMBL1423920 CHEMBL1700883 CHEMBL1370286 CHEMBL1400977
+266 . 1 24 27 0.87 O=c1:n(-c2:c:c:c:c:c:2):c(-S-C-C):n:c2:s:c3-C-N(-C)-C-C-c:3:c:2:1
+#   query=CHEMBL346196 num hits=10 minimum score=0.98 
+#  Using CHEMBL346196 CHEMBL148452 CHEMBL357804 CHEMBL345275 CHEMBL208429 CHEMBL423219 CHEMBL148795 CHEMBL359308 CHEMBL148861 CHEMBL345488
+267 . 1 24 26 0.38 n1(-C-c2:c:c:c:c:c:2):c2:c:c:c:c(-O-C):c:2:c(-C(-C(-N)=O)=O):c:1-C
+#   query=CHEMBL1083433 num hits=10 minimum score=0.64 
+#  Using CHEMBL1083433 CHEMBL1371311 CHEMBL352958 CHEMBL170722 CHEMBL612087 CHEMBL1083434 CHEMBL1086034 CHEMBL562385 CHEMBL9483 CHEMBL1890860
+268 . 1 8 7 0.02 C(-c:c:c:c:c)-C-C
+#   query=CHEMBL105614 num hits=10 minimum score=0.77 
+#  Using CHEMBL105614 CHEMBL324440 CHEMBL104577 CHEMBL1808815 CHEMBL1808825 CHEMBL1808824 CHEMBL426341 CHEMBL451892 CHEMBL1808814 CHEMBL1808830
+269 . 1 7 6 0.04 c(-C):c:c:c:c:c
+#   query=CHEMBL212511 num hits=10 minimum score=0.92 
+#  Using CHEMBL212511 CHEMBL210290 CHEMBL208941 CHEMBL209337 CHEMBL1369162 CHEMBL209249 CHEMBL280469 CHEMBL439325 CHEMBL211182 CHEMBL1587906
+270 . 1 22 23 0.25 N1-C(-c2:c:c:c:c:c:2)-C(-C(-O-C(-C-C)-C-C)=O)=C(-N-C-1=O)-C
+#   query=CHEMBL409274 num hits=10 minimum score=0.94 
+#  Using CHEMBL409274 CHEMBL439413 CHEMBL409155 CHEMBL401702 CHEMBL403187 CHEMBL256740 CHEMBL256535 CHEMBL257818 CHEMBL255238 CHEMBL256317
+271 . 1 25 27 0.76 s1:c2:n:c:c(-C#N):c(-N-c(:c:c):c:c:c:c):c:2:c:c:1-c1:c:c:c:c:c:1
+#   query=CHEMBL1520247 num hits=10 minimum score=0.69 
+#  Using CHEMBL1520247 CHEMBL1365425 CHEMBL1509327 CHEMBL1600360 CHEMBL1468055 CHEMBL1538739 CHEMBL1305741 CHEMBL1538342 CHEMBL1377938 CHEMBL1338252
+272 . 1 12 13 0.06 S(-C)-c1:n:c:n:c2:o:n:c(-C):c:2:1
+#   query=CHEMBL237105 num hits=10 minimum score=0.78 
+#  Using CHEMBL237105 CHEMBL395903 CHEMBL391162 CHEMBL391159 CHEMBL237104 CHEMBL236677 CHEMBL236478 CHEMBL398098 CHEMBL237106 CHEMBL237107
+273 . 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=10 minimum score=0.89 
+#  Using CHEMBL175713 CHEMBL177654 CHEMBL177449 CHEMBL178639 CHEMBL175927 CHEMBL177676 CHEMBL175568 CHEMBL368983 CHEMBL177710 CHEMBL368092
+274 . 1 18 20 0.29 o1:c:c:c:c:1-c1:n:c2:n:c(-N-C-C):n:c(-N):n:2:n:1
+#   query=CHEMBL1632572 num hits=10 minimum score=0.78 
+#  Using CHEMBL1632572 CHEMBL1632571 CHEMBL1632566 CHEMBL1632573 CHEMBL1632569 CHEMBL1632570 CHEMBL1632567 CHEMBL1632568 CHEMBL1632565 CHEMBL1209898
+275 . 1 21 23 0.21 n1(-C-C-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=10 minimum score=0.99 
+#  Using CHEMBL1716572 CHEMBL1482051 CHEMBL1885061 CHEMBL1327515 CHEMBL1866811 CHEMBL1340164 CHEMBL1372430 CHEMBL1404960 CHEMBL1716152 CHEMBL1531492
+276 . 1 30 32 0.67 S(-c1:c:c:c:c:c:1)(-C-C1-N-C(-N-C(-c2:c:c:c(-O):c(-O-C):c:2)-C=1-C(-O-C)=O)=O)(=O)=O
+#   query=CHEMBL49144 num hits=10 minimum score=0.90 
+#  Using CHEMBL49144 CHEMBL49463 CHEMBL298343 CHEMBL48785 CHEMBL300057 CHEMBL48542 CHEMBL49712 CHEMBL48476 CHEMBL49660 CHEMBL51473
+277 . 1 29 31 0.66 O=C(-N(-C-C)-C-C)-c1:c:c:c(-C(-N2-C-C-N(-C-C)-C-C-2)=N-c2:c:c:c:c:c:2):c:c:1
+#   query=CHEMBL1830988 num hits=10 minimum score=0.85 
+#  Using CHEMBL1830988 CHEMBL1830985 CHEMBL1830993 CHEMBL597497 CHEMBL1830990 CHEMBL1830989 CHEMBL1828654 CHEMBL1830987 CHEMBL1830986 CHEMBL1830995
+278 . 1 19 21 0.30 Cl-c1:c:c:c2:c(-N-C-c3:c:c:c:c:c:3):c:c:n:c:2:c:1
+#   query=CHEMBL346260 num hits=10 minimum score=0.76 
+#  Using CHEMBL346260 CHEMBL158244 CHEMBL435637 CHEMBL157207 CHEMBL157010 CHEMBL31770 CHEMBL283644 CHEMBL560992 CHEMBL157007 CHEMBL154279
+279 . 1 17 18 0.21 N-c1:n:c(:n:c:1):c:c:c(-C-c1:c:c:c:c:c:1):c
+#   query=CHEMBL1532319 num hits=10 minimum score=0.65 
+#  Using CHEMBL1532319 CHEMBL1489359 CHEMBL1542774 CHEMBL1481142 CHEMBL161436 CHEMBL1365306 CHEMBL1564881 CHEMBL1549188 CHEMBL1896570 CHEMBL1448444
+280 . 1 9 8 0.04 n(-C)(:c:n:c):c:n:c:c
+#   query=CHEMBL1718032 num hits=10 minimum score=0.80 
+#  Using CHEMBL1718032 CHEMBL1321928 CHEMBL1343085 CHEMBL1874616 CHEMBL1388297 CHEMBL84471 CHEMBL82234 CHEMBL313967 CHEMBL1569083 CHEMBL1605995
+281 . 1 13 14 0.13 N1(-c2:c:c:c:c:c:2-C(-C-1=O)=O)-C-C
+#   query=CHEMBL1478626 num hits=10 minimum score=0.99 
+#  Using CHEMBL1478626 CHEMBL1883628 CHEMBL1407636 CHEMBL1425340 CHEMBL1586374 CHEMBL1518484 CHEMBL1707636 CHEMBL1604862 CHEMBL1535987 CHEMBL1734836
+282 . 1 28 31 1.57 N1(-c2:n:c:c:c:c:2)-C(-C(-O)=C(-C(-c2:c:c:c:c:c:2)=O)-C-1-c1:c:c:c(-O):c:c:1)=O
+#   query=CHEMBL347336 num hits=10 minimum score=0.84 
+#  Using CHEMBL347336 CHEMBL154541 CHEMBL29835 CHEMBL154319 CHEMBL348034 CHEMBL155109 CHEMBL435034 CHEMBL152842 CHEMBL347914 CHEMBL155460
+283 . 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=CHEMBL590485 num hits=10 minimum score=0.43 
+#  Using CHEMBL590485 CHEMBL1210684 CHEMBL1210615 CHEMBL1210682 CHEMBL1569946 CHEMBL480566 CHEMBL441450 CHEMBL250189 CHEMBL77827 CHEMBL429779
+284 . 1 9 9 0.02 O(-c:c)-c1:c:c:c:c:c:1
+#   query=CHEMBL265228 num hits=10 minimum score=0.90 
+#  Using CHEMBL265228 CHEMBL293609 CHEMBL64974 CHEMBL293630 CHEMBL65813 CHEMBL66591 CHEMBL62513 CHEMBL293680 CHEMBL62973 CHEMBL65867
+285 . 1 17 18 0.24 N1(-C)-C(-c2:c:c:c:c:c:2-C(-C-C(-N)=O)-C-1=O)=O
+#   query=CHEMBL1873437 num hits=10 minimum score=0.71 
+#  Using CHEMBL1873437 CHEMBL1900799 CHEMBL1882203 CHEMBL1883424 CHEMBL1905993 CHEMBL1885319 CHEMBL1892869 CHEMBL1881767 CHEMBL1887673 CHEMBL1883102
+286 . 1 13 13 0.04 n(-C-C-c1:c:c:c:c:c:1)(:c:c):c:c
+#   query=CHEMBL398219 num hits=10 minimum score=0.91 
+#  Using CHEMBL398219 CHEMBL243126 CHEMBL242442 CHEMBL243575 CHEMBL442258 CHEMBL388702 CHEMBL243576 CHEMBL388928 CHEMBL242225 CHEMBL242224
+287 . 1 29 31 0.53 S(-N-c1:c:c(-C(-C)(-C)-C):c:c(-N-C(-c2:s:c3:c:c:c:c:c:3:c:2)=O):c:1-O-C)(-C)(=O)=O
+#   query=CHEMBL1334554 num hits=10 minimum score=0.94 
+#  Using CHEMBL1334554 CHEMBL1583940 CHEMBL1427351 CHEMBL1573497 CHEMBL1510388 CHEMBL1526875 CHEMBL1730519 CHEMBL1460235 CHEMBL1589198 CHEMBL1584113
+288 . 1 18 19 0.34 O=c1:n:c(:c2:n(-C-C):c(-N(-C)-C-C):n:c:2:n:1-C)=O
+#   query=CHEMBL131112 num hits=10 minimum score=0.92 
+#  Using CHEMBL131112 CHEMBL130736 CHEMBL130970 CHEMBL337478 CHEMBL338225 CHEMBL132281 CHEMBL129846 CHEMBL128643 CHEMBL421906 CHEMBL16021
+289 . 1 23 26 0.79 n12-c3:c:c:c:c:c:3-C(-c3:c:c:c:c:c:3)=N-C-c:2:n:n:c:1-C-C-N
+#   query=CHEMBL416310 num hits=10 minimum score=0.92 
+#  Using CHEMBL416310 CHEMBL55037 CHEMBL299427 CHEMBL299509 CHEMBL36225 CHEMBL286563 CHEMBL542187 CHEMBL415947 CHEMBL291266 CHEMBL286237
+290 . 1 21 23 0.45 O=C(-N-C-C-C)-c1:c:c:c:c2:c(-N):c3:c:c:c:c:c:3:n:c:2:1
+#   query=CHEMBL136482 num hits=10 minimum score=0.89 
+#  Using CHEMBL136482 CHEMBL342671 CHEMBL136426 CHEMBL123128 CHEMBL333187 CHEMBL124218 CHEMBL122843 CHEMBL188679 CHEMBL442376 CHEMBL6323
+291 . 1 28 30 1.19 O(-C)-c1:c:c2:n:c(-N(-C)-C-C-N(-C)-C-c3:c:c:c:c:c:3):n:c(-N):c:2:c:c:1-O-C
+#   query=CHEMBL1819461 num hits=10 minimum score=0.88 
+#  Using CHEMBL1819461 CHEMBL1819457 CHEMBL1819460 CHEMBL1819458 CHEMBL1819456 CHEMBL1819459 CHEMBL372222 CHEMBL193999 CHEMBL191425 CHEMBL190301
+292 . 1 25 28 0.66 O=c1:n:c2:c:c:n:c:2:c(:n:1-C-C-N1-C-C-N(-c2:c:c:c:c:c:2)-C-C-1)=O
+#   query=CHEMBL141652 num hits=10 minimum score=0.97 
+#  Using CHEMBL141652 CHEMBL123493 CHEMBL120992 CHEMBL122769 CHEMBL15416 CHEMBL142644 CHEMBL142484 CHEMBL164307 CHEMBL142597 CHEMBL423458
+293 . 1 27 29 1.55 O-C(-c1:c(:c2:c:c(-F):c(-N(-C-C)-C-C):c(-C(-F)(-F)-F):c:2:n(-C2-C-C-2):c:1)=O)=O
+#   query=CHEMBL193034 num hits=10 minimum score=0.97 
+#  Using CHEMBL193034 CHEMBL234130 CHEMBL181102 CHEMBL393955 CHEMBL233948 CHEMBL233949 CHEMBL392715 CHEMBL393956 CHEMBL231680 CHEMBL392090
+294 . 1 30 33 1.31 S(-N(-C-C)-C1-C-c2:c:c(-C#N):c:c:c:2-N(-C-c2:n:c:n:c:2)-C-1)(-c1:n:c:n(-C):c:1)(=O)=O
+#   query=CHEMBL517866 num hits=10 minimum score=0.87 
+#  Using CHEMBL517866 CHEMBL1808302 CHEMBL353357 CHEMBL515842 CHEMBL1814703 CHEMBL455906 CHEMBL348954 CHEMBL457389 CHEMBL423449 CHEMBL1814705
+295 . 1 17 19 0.39 N1(-C)-C-C-C2(-c3:c:c:c:c:c:3-O)-C-C-C-C-1-C-2
+#   query=CHEMBL171762 num hits=10 minimum score=0.85 
+#  Using CHEMBL171762 CHEMBL354590 CHEMBL354326 CHEMBL171131 CHEMBL354979 CHEMBL172692 CHEMBL171309 CHEMBL1097849 CHEMBL170297 CHEMBL1098194
+296 . 1 18 19 0.22 O1-C(-C-O)-C(-n:c)-C-C-1-n1:c:c(-C):c(:n:c:1=O)=O
+#   query=CHEMBL1333301 num hits=10 minimum score=0.73 
+#  Using CHEMBL1333301 CHEMBL1459340 CHEMBL1515397 CHEMBL1900577 CHEMBL123434 CHEMBL1899716 CHEMBL1703017 CHEMBL1729537 CHEMBL1891568 CHEMBL1719495
+297 . 1 12 12 0.05 S(-N-C-C)(-c1:c:c:c:c:c:1)(=O)=O
+#   query=CHEMBL1729198 num hits=10 minimum score=0.93 
+#  Using CHEMBL1729198 CHEMBL1549596 CHEMBL1354799 CHEMBL1433674 CHEMBL1884196 CHEMBL1897063 CHEMBL1705142 CHEMBL1544843 CHEMBL1381194 CHEMBL1883254
+298 . 1 29 31 0.61 N(-c1:c(:n:c(:n(-C-C):c:1-N)=O)=O)(-C-c1:c:c:c:c:c:1)-C(-C-O-c1:c:c:c:c:c:1)=O
+#   query=CHEMBL556306 num hits=10 minimum score=0.79 
+#  Using CHEMBL556306 CHEMBL563171 CHEMBL561683 CHEMBL559324 CHEMBL551617 CHEMBL366932 CHEMBL182857 CHEMBL556237 CHEMBL377805 CHEMBL215463
+299 . 1 14 15 0.10 Cl-c1:c:c:c2:c(-N-C-C):c:c:n:c:2:c:1
+#   query=CHEMBL76030 num hits=10 minimum score=0.62 
+#  Using CHEMBL76030 CHEMBL78382 CHEMBL310022 CHEMBL305730 CHEMBL306948 CHEMBL311874 CHEMBL76693 CHEMBL236797 CHEMBL444500 CHEMBL510868
+300 . 1 20 19 0.61 N(-C-C)-C-C(-C)-C(-C)-C-C-C(-C(-C)-C-C)-C(-C)(-C)-C-C
+#   query=CHEMBL159564 num hits=10 minimum score=0.98 
+#  Using CHEMBL159564 CHEMBL161247 CHEMBL159309 CHEMBL159862 CHEMBL351679 CHEMBL441100 CHEMBL163430 CHEMBL160100 CHEMBL161273 CHEMBL159863
+301 . 1 23 25 0.56 O1-c2:c:c(-C-C#C-C-C):c:c(-O):c:2-C2-C-C(-C)=C-C-C-2-C-1(-C)-C
+#   query=CHEMBL417543 num hits=10 minimum score=0.87 
+#  Using CHEMBL417543 CHEMBL133592 CHEMBL364758 CHEMBL1090962 CHEMBL337207 CHEMBL1090961 CHEMBL131631 CHEMBL192911 CHEMBL334857 CHEMBL412456
+302 . 1 16 16 0.12 O=C(-N-C(-C)-C=O)-C(-N)-C-c1:c:c:c:c:c:1
+#   query=CHEMBL1669577 num hits=10 minimum score=0.80 
+#  Using CHEMBL1669577 CHEMBL1669575 CHEMBL256214 CHEMBL1086887 CHEMBL1669574 CHEMBL255970 CHEMBL450332 CHEMBL1669576 CHEMBL270620 CHEMBL1669199
+303 . 1 16 17 0.08 O1-c2:c:c(-C=C-C-C-C-C-C):c:c:c:2-O-C-1
+#   query=CHEMBL1546363 num hits=10 minimum score=0.71 
+#  Using CHEMBL1546363 CHEMBL1608916 CHEMBL1896460 CHEMBL1353320 CHEMBL1898424 CHEMBL1587549 CHEMBL1442475 CHEMBL1307265 CHEMBL1506789 CHEMBL1387922
+304 . 1 18 19 0.18 N(-C)-C1-C-C(-c2:c:c:c:c:c:2)-C-C(-C=1-C(-C)=O)=O
+#   query=CHEMBL1080250 num hits=10 minimum score=0.88 
+#  Using CHEMBL1080250 CHEMBL1080248 CHEMBL1080249 CHEMBL1080247 CHEMBL1080430 CHEMBL1079891 CHEMBL1599986 CHEMBL213141 CHEMBL472638 CHEMBL1080427
+305 . 1 14 15 0.14 N-C(-c1:c:c2:c:c:c:c:c:2:o:c:1=O)=O
+#   query=CHEMBL1608662 num hits=10 minimum score=0.93 
+#  Using CHEMBL1608662 CHEMBL1399410 CHEMBL1325255 CHEMBL1363429 CHEMBL426687 CHEMBL1868846 CHEMBL1530190 CHEMBL210833 CHEMBL211020 CHEMBL209016
+306 . 1 21 22 0.24 s1:c(-C-C-C):c(-C):c(-C(-N)=O):c:1-N-C(-c1:c:c:c:c:c:1)=O
+#   query=CHEMBL297212 num hits=10 minimum score=0.80 
+#  Using CHEMBL297212 CHEMBL47596 CHEMBL47854 CHEMBL296466 CHEMBL101681 CHEMBL297249 CHEMBL395124 CHEMBL364711 CHEMBL392540 CHEMBL486287
+307 . 1 14 13 0.08 N(-C-C-c(:c):c:c:c:c)-C-C-N-C-C
+#   query=CHEMBL1532167 num hits=10 minimum score=0.76 
+#  Using CHEMBL1532167 CHEMBL1536816 CHEMBL1387004 CHEMBL1870501 CHEMBL1453426 CHEMBL1410502 CHEMBL1310054 CHEMBL1586613 CHEMBL1501818 CHEMBL1703588
+308 . 1 17 17 0.05 O(-c1:c:c:c:c:c:1)-C-C(-N-N=C-c(:c):c:c)=O
+#   query=CHEMBL1720632 num hits=10 minimum score=0.91 
+#  Using CHEMBL1720632 CHEMBL1378779 CHEMBL1515632 CHEMBL1417520 CHEMBL1364508 CHEMBL1463895 CHEMBL1509441 CHEMBL1336692 CHEMBL1347781 CHEMBL609744
+309 . 1 13 12 0.06 N(-C)(-C-C)-C-C-C-C-C-c:c:c:c
+#   query=CHEMBL390344 num hits=10 minimum score=0.85 
+#  Using CHEMBL390344 CHEMBL222822 CHEMBL1607621 CHEMBL1195243 CHEMBL608550 CHEMBL508498 CHEMBL503671 CHEMBL498978 CHEMBL1688834 CHEMBL26648
+310 . 1 13 13 0.08 N(-C-C-C)-C-C-C-c1:c:c:c:c:c:1
+#   query=CHEMBL77666 num hits=10 minimum score=0.91 
+#  Using CHEMBL77666 CHEMBL78031 CHEMBL77128 CHEMBL308523 CHEMBL28389 CHEMBL78066 CHEMBL78027 CHEMBL77923 CHEMBL77567 CHEMBL74954
+311 . 1 39 41 0.49 P(-O)(-C-c1:c:c:c(-C-c2:c:c:c:c:c:2):c:c:1)(-C-C(-C-C-c1:c:c:c:c:c:1)-C(-N-C(-C(-C)(-C)-C)-C(-N-C)=O)=O)=O
+#   query=CHEMBL56806 num hits=10 minimum score=0.84 
+#  Using CHEMBL56806 CHEMBL56817 CHEMBL6623 CHEMBL143576 CHEMBL54585 CHEMBL56358 CHEMBL178532 CHEMBL178369 CHEMBL176110 CHEMBL369147
+312 . 1 13 15 0.17 N1-C2-C-C-C-1-C(-c1:c:c:c:n:c:1)-C-2
+#   query=CHEMBL598424 num hits=10 minimum score=0.62 
+#  Using CHEMBL598424 CHEMBL598423 CHEMBL598006 CHEMBL215797 CHEMBL598411 CHEMBL598195 CHEMBL598196 CHEMBL596992 CHEMBL608734 CHEMBL1435329
+313 . 1 15 14 0.25 o(:c):c(:c:c:c:c(-C):c:o):c(:c):c:c-C
+#   query=CHEMBL547326 num hits=10 minimum score=0.76 
+#  Using CHEMBL547326 CHEMBL526053 CHEMBL531330 CHEMBL586671 CHEMBL530085 CHEMBL524585 CHEMBL524586 CHEMBL532602 CHEMBL530361 CHEMBL533833
+314 . 1 13 13 0.04 N(-c1:n:c(-N-C):n:c(-C):c:1)-C-C-C
+#   query=CHEMBL592290 num hits=10 minimum score=0.74 
+#  Using CHEMBL592290 CHEMBL604457 CHEMBL582563 CHEMBL588355 CHEMBL264322 CHEMBL528613 CHEMBL461947 CHEMBL487647 CHEMBL519416 CHEMBL520872
+315 . 1 10 10 0.05 C(-C-C)-C-c1:c:c:c:c:c:1
+#   query=CHEMBL186725 num hits=10 minimum score=0.88 
+#  Using CHEMBL186725 CHEMBL188305 CHEMBL425349 CHEMBL188897 CHEMBL184678 CHEMBL186003 CHEMBL186322 CHEMBL368488 CHEMBL188470 CHEMBL188564
+316 . 1 21 23 0.52 o1:c:c:c:c:1-c1:n:c2:n:c(-N(-C)-C-C-N-C):n:c(-N):n:2:n:1
+#   query=CHEMBL1469913 num hits=10 minimum score=0.93 
+#  Using CHEMBL1469913 CHEMBL1454602 CHEMBL1612940 CHEMBL1596909 CHEMBL1726545 CHEMBL1544344 CHEMBL1451691 CHEMBL1379971 CHEMBL1412306 CHEMBL1430510
+317 . 1 20 22 0.26 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=10 minimum score=0.71 
+#  Using CHEMBL1448063 CHEMBL1613432 CHEMBL225663 CHEMBL1464872 CHEMBL375945 CHEMBL22794 CHEMBL389462 CHEMBL1546037 CHEMBL1352830 CHEMBL496857
+318 . 1 11 12 0.04 n1:n:c:n:c:1-c1:c:c:c:c:c:1
+#   query=CHEMBL1597593 num hits=10 minimum score=0.78 
+#  Using CHEMBL1597593 CHEMBL45221 CHEMBL42353 CHEMBL295353 CHEMBL265053 CHEMBL45434 CHEMBL46698 CHEMBL416639 CHEMBL45037 CHEMBL417351
+319 . 1 13 14 0.05 s1:n(-C-C-C):c(:c2:c:c:c:c:c:1:2)=O
+#   query=CHEMBL604039 num hits=10 minimum score=0.92 
+#  Using CHEMBL604039 CHEMBL602947 CHEMBL592276 CHEMBL592275 CHEMBL1830921 CHEMBL589877 CHEMBL1830928 CHEMBL264191 CHEMBL602296 CHEMBL594827
+320 . 1 20 22 0.29 O1-C(-C-O)-C(-N=N=N)-C-C-1-n1:c:n:c2:c(-N):n:c:n:c:1:2
+#   query=CHEMBL15721 num hits=10 minimum score=0.72 
+#  Using CHEMBL15721 CHEMBL1302283 CHEMBL190734 CHEMBL1510255 CHEMBL83487 CHEMBL1472089 CHEMBL446855 CHEMBL869 CHEMBL1565322 CHEMBL1204113
+321 . 1 10 10 0.02 N(-O)(-c1:o:c(-C=N):c:c:1)=O
+#   query=CHEMBL355780 num hits=10 minimum score=0.97 
+#  Using CHEMBL355780 CHEMBL276556 CHEMBL416621 CHEMBL274945 CHEMBL171553 CHEMBL145477 CHEMBL145846 CHEMBL60397 CHEMBL284832 CHEMBL368809
+322 . 1 19 21 0.32 n12-C-C-C-c:2:c(-C-O-C=O):c2-C(-C(-N)=C-C(-c:1:2)=O)=O
+#   query=CHEMBL1410896 num hits=10 minimum score=0.78 
+#  Using CHEMBL1410896 CHEMBL1518201 CHEMBL1482596 CHEMBL1329233 CHEMBL1526889 CHEMBL1470766 CHEMBL1543129 CHEMBL1600965 CHEMBL1493373 CHEMBL1336488
+323 . 1 18 18 0.15 N(-c1:c:c:c:c:c:1)-C(-C(-C-C)-C(-C-C)-C(-O)=O)=O
+#   query=CHEMBL520615 num hits=10 minimum score=0.86 
+#  Using CHEMBL520615 CHEMBL236150 CHEMBL238038 CHEMBL235034 CHEMBL235065 CHEMBL237648 CHEMBL428376 CHEMBL235729 CHEMBL397369 CHEMBL396321
+324 . 1 20 21 0.13 N(-c1:c:c:c:c:c:1)-C(-c1:c:c(-I):c:c:c:1-O-C(-C)=O)=O
+#   query=CHEMBL347685 num hits=10 minimum score=0.92 
+#  Using CHEMBL347685 CHEMBL129 CHEMBL245888 CHEMBL348621 CHEMBL320210 CHEMBL156400 CHEMBL326113 CHEMBL278547 CHEMBL102399 CHEMBL102245
+325 . 1 19 20 0.17 O1-C(-C-O)-C(-N=N=N)-C-C-1-n1:c:c(-C):c(:n:c:1=O)=O
+#   query=CHEMBL1465966 num hits=10 minimum score=0.59 
+#  Using CHEMBL1465966 CHEMBL1332820 CHEMBL1725402 CHEMBL1886692 CHEMBL1472312 CHEMBL1532275 CHEMBL1433225 CHEMBL1489379 CHEMBL1605848 CHEMBL1477380
+326 . 1 15 15 0.06 s1:c:c:n:c:1-N-C(-C(-O-C)=O)-C(-F)(-F)-F
+#   query=CHEMBL248058 num hits=10 minimum score=0.95 
+#  Using CHEMBL248058 CHEMBL397774 CHEMBL245737 CHEMBL248380 CHEMBL248059 CHEMBL439572 CHEMBL245937 CHEMBL246799 CHEMBL247973 CHEMBL245938
+327 . 1 32 35 3.31 N(-c1:c2:c:c:c:c:c:2:n:c(-c2:c:c:c(-c3:c:c:c:c:c:3-O-C-C):c:c:2):c:1-C#N)-C-C(-O)=O
+#   query=CHEMBL1460837 num hits=10 minimum score=0.76 
+#  Using CHEMBL1460837 CHEMBL1541193 CHEMBL1324498 CHEMBL18065 CHEMBL1343389 CHEMBL1429821 CHEMBL1323968 CHEMBL1524484 CHEMBL1223889 CHEMBL411309
+328 . 1 8 8 0.04 c1(-C):c:c:c:c:c:1-C
+#   query=CHEMBL57225 num hits=10 minimum score=0.76 
+#  Using CHEMBL57225 CHEMBL56514 CHEMBL55848 CHEMBL294245 CHEMBL53506 CHEMBL59375 CHEMBL300256 CHEMBL53505 CHEMBL293928 CHEMBL56186
+329 . 1 21 23 0.22 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=10 minimum score=0.97 
+#  Using CHEMBL1240742 CHEMBL1240736 CHEMBL1240738 CHEMBL1240740 CHEMBL1240741 CHEMBL1240743 CHEMBL431874 CHEMBL262166 CHEMBL313122 CHEMBL314239
+330 . 1 42 41 0.59 N(-C(-C(-N-C(-C)=O)-C)=O)-C(-C-C-C)-C(-N-C(-C)-C(-N-C(-C)-C(-N-C(-C)-C(-N-C(-C-c(:c):c:c:c:c)-C(-O)=O)=O)=O)=O)=O
+#   query=CHEMBL18378 num hits=10 minimum score=0.86 
+#  Using CHEMBL18378 CHEMBL18472 CHEMBL18717 CHEMBL18612 CHEMBL276560 CHEMBL18530 CHEMBL275853 CHEMBL274285 CHEMBL18386 CHEMBL23947
+331 . 1 26 27 6.42 O(-C)-c1:c:c(-C(-c2:c:c:c(-O):c(-O-C):c:2)-C(-C)-C(-C)-C-O):c:c:c:1-O-C
+#   query=CHEMBL1888159 num hits=10 minimum score=0.77 
+#  Using CHEMBL1888159 CHEMBL1361723 CHEMBL1452100 CHEMBL1717320 CHEMBL1729924 CHEMBL1351904 CHEMBL1441003 CHEMBL1347510 CHEMBL1581103 CHEMBL1569807
+332 . 1 13 13 0.07 N(-C-C-N-C-C)-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
+333 . 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=10 minimum score=0.63 
+#  Using CHEMBL269631 CHEMBL280022 CHEMBL418536 CHEMBL266155 CHEMBL13824 CHEMBL441589 CHEMBL274548 CHEMBL269197 CHEMBL209870 CHEMBL13343
+334 . 1 11 12 0.06 N1-C-C-N=C-1-c1:c:c:c:c:c:1
+#   query=CHEMBL428240 num hits=10 minimum score=0.89 
+#  Using CHEMBL428240 CHEMBL439679 CHEMBL196832 CHEMBL225173 CHEMBL371003 CHEMBL373734 CHEMBL390502 CHEMBL258344 CHEMBL229054 CHEMBL196730
+335 . 1 23 25 0.89 Br-c1:c:c(-C2-c3:c:c:c:c:c:3-O-C(-N)=C-2-C#N):c:c(-O-C):c:1-O
+#   query=CHEMBL1645351 num hits=10 minimum score=0.75 
+#  Using CHEMBL1645351 CHEMBL1771388 CHEMBL1517556 CHEMBL254777 CHEMBL1523322 CHEMBL1308999 CHEMBL1332449 CHEMBL1337189 CHEMBL1501475 CHEMBL1339324
+336 . 1 17 16 0.13 s(:c:n:c:c:c):c(-C(-N-C-C)=O):c:n:c:c:c
+#   query=CHEMBL1420825 num hits=10 minimum score=0.87 
+#  Using CHEMBL1420825 CHEMBL1460431 CHEMBL1521835 CHEMBL1300434 CHEMBL301936 CHEMBL45909 CHEMBL49415 CHEMBL295803 CHEMBL301400 CHEMBL296861
+337 . 1 17 17 0.05 N(-O)(-c1:c:c:c(-O):c(-N-C(-C-C-C-C)=O):c:1)=O
+#   query=CHEMBL56708 num hits=10 minimum score=0.82 
+#  Using CHEMBL55367 CHEMBL56708 CHEMBL292429 CHEMBL58475 CHEMBL264716 CHEMBL56309 CHEMBL54223 CHEMBL301875 CHEMBL293360 CHEMBL58594
+338 . 1 16 16 0.05 N1-C(-C=C-C-C-C=C-C=C-C)-C-S-C=1-C-C
+#   query=CHEMBL1082588 num hits=10 minimum score=0.98 
+#  Using CHEMBL1082588 CHEMBL1083241 CHEMBL1083245 CHEMBL1086430 CHEMBL1083240 CHEMBL1082589 CHEMBL1083242 CHEMBL1082587 CHEMBL1083244 CHEMBL1083243
+339 . 1 55 55 0.23 N(-C(-C(-N-C(-C(-N-C(-C(-N-C(-C=C-C(-N-C-C(-N-C-C(-N-C(-C-c1:c:c:c:c:c:1)-C(-O)=O)=O)=O)=O)=O)-C-C-C(-N)=O)=O)-C-C-C)=O)-C)=O)-C(-C(-C)-C)-C(-N)=O
+#   query=CHEMBL1418786 num hits=10 minimum score=0.79 
+#  Using CHEMBL1418786 CHEMBL1322220 CHEMBL1373496 CHEMBL1417108 CHEMBL1496055 CHEMBL1606828 CHEMBL1413685 CHEMBL1575750 CHEMBL1596661 CHEMBL1313369
+340 . 1 12 12 0.04 S(-c1:n:c(-C):c:c:c:1-C#N)-C-C
+#   query=CHEMBL597415 num hits=10 minimum score=0.89 
+#  Using CHEMBL597415 CHEMBL598439 CHEMBL597414 CHEMBL597212 CHEMBL604917 CHEMBL605212 CHEMBL263664 CHEMBL598438 CHEMBL603882 CHEMBL603680
+341 . 1 23 26 0.49 N1(-c2:n:c:n:c3:n:c:c:c:3:2)-C-C-C(-N)(-C-c2:c:c:c:c:c:2)-C-C-1
+#   query=CHEMBL75167 num hits=10 minimum score=0.91 
+#  Using CHEMBL75167 CHEMBL73912 CHEMBL308945 CHEMBL75522 CHEMBL74708 CHEMBL306107 CHEMBL75132 CHEMBL312087 CHEMBL424605 CHEMBL77790
+342 . 1 23 25 0.38 Cl-c1:c:c:c(-O-C):c(-c2:n:c(-N):n:c(-N-c3:c:c:c:c:c:3):c:2):c:1
+#   query=CHEMBL241750 num hits=10 minimum score=0.98 
+#  Using CHEMBL241750 CHEMBL475740 CHEMBL241540 CHEMBL288280 CHEMBL241539 CHEMBL514140 CHEMBL391724 CHEMBL239192 CHEMBL85452 CHEMBL241749
+343 . 1 28 31 0.99 S(-C)-c1:n:c2:n(-C-C(-Cl)-c3:c:c:c:c:c:3):n:c:c:2:c(-N-C-c2:c:c:c:c:c:2):n:1
+#   query=CHEMBL404603 num hits=10 minimum score=0.92 
+#  Using CHEMBL404603 CHEMBL407578 CHEMBL521680 CHEMBL1456767 CHEMBL1719690 CHEMBL243830 CHEMBL1437996 CHEMBL571087 CHEMBL589608 CHEMBL523881
+344 . 1 21 22 0.25 O(-C)-c1:c:c(-O):c:c:c:1-C(-C=C-c1:c:c:c(-O):c(-O):c:1)=O
+#   query=CHEMBL1702554 num hits=10 minimum score=0.81 
+#  Using CHEMBL1702554 CHEMBL1887969 CHEMBL1723755 CHEMBL1891714 CHEMBL1891126 CHEMBL1901980 CHEMBL1736865 CHEMBL1867878 CHEMBL1896269 CHEMBL1864906
+345 . 1 14 14 0.20 Cl-c1:c:c:c:c(-C-N(-C)-C-C-C-C):c:1
+#   query=CHEMBL118153 num hits=10 minimum score=0.88 
+#  Using CHEMBL118153 CHEMBL409261 CHEMBL118379 CHEMBL333300 CHEMBL118325 CHEMBL1203199 CHEMBL1203189 CHEMBL117576 CHEMBL118484 CHEMBL326357
+346 . 1 18 20 0.26 s1:c2:c:c:c:c:c:2:c2-C-C(-N-C-c:1:2)-C(-N-C-C)=O
+#   query=CHEMBL1822660 num hits=10 minimum score=0.92 
+#  Using CHEMBL1822660 CHEMBL1822657 CHEMBL1822661 CHEMBL1822656 CHEMBL1822659 CHEMBL1822642 CHEMBL1822645 CHEMBL1822646 CHEMBL1822495 CHEMBL1822651
+347 . 1 33 36 4.00 S(-c1:c:c:c(-N-C(-C-N(-C-C)-C-C-O)=O):c:c:1)-c1:n:c(-N-c2:n:n:c(-C):c:2):c2:n(:n:1):c:c:c:2
+#   query=CHEMBL300544 num hits=10 minimum score=0.94 
+#  Using CHEMBL300544 CHEMBL58440 CHEMBL293815 CHEMBL285750 CHEMBL553116 CHEMBL445096 CHEMBL300164 CHEMBL36073 CHEMBL61082 CHEMBL58069
+348 . 1 31 34 4.08 S(-C)-c1:c:c:c2-c3:c(-C-C-C(-N-C(-c4:c:c:c:c:c:4)=O)-c:2:c:c:1=O):c:c(-O):c(-O):c:3-O
+#   query=CHEMBL1651417 num hits=10 minimum score=0.97 
+#  Using CHEMBL1651417 CHEMBL1651416 CHEMBL556795 CHEMBL1651418 CHEMBL438139 CHEMBL583207 CHEMBL1651421 CHEMBL1651422 CHEMBL492606 CHEMBL504773
+349 F -1 -1 -1 30.00 -
+#   query=CHEMBL1098592 num hits=10 minimum score=0.80 
+#  Using CHEMBL1098592 CHEMBL1094574 CHEMBL1098262 CHEMBL1098591 CHEMBL1098593 CHEMBL1094298 CHEMBL1095272 CHEMBL1094605 CHEMBL1094299 CHEMBL1098917
+350 . 1 16 18 0.23 O1-c2:c:c:c:c:c:2-C-N(-c2:c:c:c:c:c:2)-C-1
+#   query=CHEMBL546070 num hits=10 minimum score=0.85 
+#  Using CHEMBL546070 CHEMBL534645 CHEMBL546776 CHEMBL533361 CHEMBL529364 CHEMBL532981 CHEMBL531979 CHEMBL527772 CHEMBL531114 CHEMBL529399
+351 . 1 26 27 0.21 S(-N-C-C-N(-C-C)-C-C)(-c1:c:c:c(-C(-N-c2:c:c:c:c:c:2)=O):c:c:1)(=O)=O
+#   query=CHEMBL1790844 num hits=10 minimum score=0.91 
+#  Using CHEMBL1790844 CHEMBL326539 CHEMBL333631 CHEMBL115881 CHEMBL326394 CHEMBL432796 CHEMBL16475 CHEMBL1076370 CHEMBL1076372 CHEMBL564754
+352 . 1 32 32 0.68 N(-C(-C(-N-C(-C(-N)-C-c1:c:c:c(-O):c:c:1)=O)-C)=O)-C(-C)-C(-N-C(-C)-C(-N-C(-C)-C=O)=O)=O
+#   query=CHEMBL1437642 num hits=10 minimum score=0.93 
+#  Using CHEMBL1437642 CHEMBL1590846 CHEMBL1443853 CHEMBL1417637 CHEMBL1514151 CHEMBL1553775 CHEMBL1368283 CHEMBL1354577 CHEMBL1591447 CHEMBL1516338
+353 . 1 24 26 0.61 o1:c(:c2:c:n:n(-C-C(-N-C-C-N(-C)-C-C)=O):c:2:c2:c:c:c:c:c:1:2)=O
+#   query=CHEMBL539785 num hits=10 minimum score=0.79 
+#  Using CHEMBL539785 CHEMBL555068 CHEMBL542904 CHEMBL542669 CHEMBL561739 CHEMBL540057 CHEMBL550402 CHEMBL543921 CHEMBL541117 CHEMBL545091
+354 . 1 16 16 0.23 N(-C-C)(-C(-c1:c:c:c:c:c:1)=O)-C(-C-C)-C-N
+#   query=CHEMBL561595 num hits=10 minimum score=0.99 
+#  Using CHEMBL561595 CHEMBL564632 CHEMBL560533 CHEMBL550867 CHEMBL561536 CHEMBL557521 CHEMBL562889 CHEMBL562885 CHEMBL556228 CHEMBL550665
+355 . 1 30 33 1.11 O(-N=C1-c2:c:c:c:c:c:2-N(-C-c2:n:c3:c:c:c:c:c:3:n:2-C-C-C-O-C)-C-1=O)-C-C-C
+#   query=CHEMBL1346239 num hits=10 minimum score=0.77 
+#  Using CHEMBL1346239 CHEMBL1566675 CHEMBL1441218 CHEMBL1591490 CHEMBL1373831 CHEMBL1407460 CHEMBL390953 CHEMBL193394 CHEMBL1513720 CHEMBL375498
+356 . 1 15 17 0.18 n1:c2:c:c:c:c:c:2:n:c:1-c1:c:c:c:c:c:1
+#   query=CHEMBL1863018 num hits=10 minimum score=0.86 
+#  Using CHEMBL1863018 CHEMBL1863280 CHEMBL1862815 CHEMBL1863505 CHEMBL1863022 CHEMBL1863006 CHEMBL1863053 CHEMBL1863440 CHEMBL1863089 CHEMBL1863363
+357 . 1 27 29 0.54 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):c:1
+#   query=CHEMBL16419 num hits=10 minimum score=0.64 
+#  Using CHEMBL16419 CHEMBL1210771 CHEMBL16755 CHEMBL275148 CHEMBL446740 CHEMBL444646 CHEMBL455061 CHEMBL461036 CHEMBL100758 CHEMBL1210769
+358 . 1 10 11 0.04 N1-C-c2:c:c:c:c:c:2-C-C-1
+#   query=CHEMBL1092461 num hits=10 minimum score=0.86 
+#  Using CHEMBL1092461 CHEMBL271519 CHEMBL1595271 CHEMBL1093775 CHEMBL1418976 CHEMBL1094003 CHEMBL1090095 CHEMBL590639 CHEMBL1579421 CHEMBL1093933
+359 . 1 23 25 0.39 O=C(-N-c1:c:c:c(-N2-C-C-N(-C)-C-C-2):c(-Cl):c:1)-c1:c:c:c:c:c:1
+#   query=CHEMBL369112 num hits=10 minimum score=0.78 
+#  Using CHEMBL369112 CHEMBL359631 CHEMBL182321 CHEMBL182969 CHEMBL356339 CHEMBL116872 CHEMBL182654 CHEMBL608970 CHEMBL34536 CHEMBL34316
+360 . 1 6 5 0.02 c(-C)(:c):c:c:c
+#   query=CHEMBL409689 num hits=10 minimum score=0.89 
+#  Using CHEMBL409689 CHEMBL432591 CHEMBL103525 CHEMBL317850 CHEMBL431042 CHEMBL104085 CHEMBL102180 CHEMBL318147 CHEMBL436875 CHEMBL318974
+361 . 1 35 39 12.20 B1(-O-C2-C-C3-C-C(-C-3(-C)-C)-C-2(-O-1)-C)-C(-N-C(-C1-N(-C(-c2:c:c:c:c:c:2)=O)-C-C-C-1)=O)-C-C-C-C-N
+#   query=CHEMBL1434076 num hits=10 minimum score=0.82 
+#  Using CHEMBL1434076 CHEMBL1593705 CHEMBL1400618 CHEMBL1870353 CHEMBL1430471 CHEMBL1437144 CHEMBL1601114 CHEMBL1471843 CHEMBL1895727 CHEMBL1575653
+362 . 1 15 15 0.04 S(-c1:n:c(-C):c:c(-C):c:1-C#N)-C-C(-N)=O
+#   query=CHEMBL396113 num hits=10 minimum score=0.84 
+#  Using CHEMBL396113 CHEMBL239793 CHEMBL239789 CHEMBL1162066 CHEMBL239791 CHEMBL139687 CHEMBL397746 CHEMBL397768 CHEMBL396325 CHEMBL397767
+363 F -1 -1 -1 30.00 -
+#   query=CHEMBL1553880 num hits=10 minimum score=0.98 
+#  Using CHEMBL1553880 CHEMBL1434210 CHEMBL1436609 CHEMBL1516218 CHEMBL1515055 CHEMBL1869358 CHEMBL1868738 CHEMBL1371867 CHEMBL1866534 CHEMBL1354792
+364 . 1 27 30 3.06 s1:c2:n(-C-c3:c:c:c:c:c:3):c(:n(-c3:c:c:c:c:c:3):c(:c:2:c(-C):c:1-C-C)=O)=O
+#   query=CHEMBL1450688 num hits=10 minimum score=0.67 
+#  Using CHEMBL1450688 CHEMBL1344495 CHEMBL1557968 CHEMBL1486573 CHEMBL1414343 CHEMBL1595053 CHEMBL1516406 CHEMBL1469349 CHEMBL1393488 CHEMBL1450660
+365 . 1 13 13 0.04 O-c1:c:c:c:c:c:1-C=N-N-C(-C)=O
+#   query=CHEMBL1484719 num hits=10 minimum score=0.78 
+#  Using CHEMBL1484719 CHEMBL1575432 CHEMBL1307983 CHEMBL1423770 CHEMBL1454543 CHEMBL1470890 CHEMBL1464311 CHEMBL1383768 CHEMBL1336232 CHEMBL1544539
+366 . 1 16 17 0.10 O=C(-N-C)-c1:c:n(-C):n:c:1-c1:c:c:c:c:c:1
+#   query=CHEMBL188233 num hits=10 minimum score=0.71 
+#  Using CHEMBL188233 CHEMBL187442 CHEMBL187548 CHEMBL284837 CHEMBL441117 CHEMBL123327 CHEMBL1419892 CHEMBL188108 CHEMBL188211 CHEMBL35963
+367 . 1 15 15 0.05 N(-c:c:c:c:c)-C(-c1:n:c(-C):c:c:c:1)=O
+#   query=CHEMBL1669371 num hits=10 minimum score=0.98 
+#  Using CHEMBL1669371 CHEMBL1669372 CHEMBL1669363 CHEMBL1669364 CHEMBL1669365 CHEMBL1669366 CHEMBL1669373 CHEMBL1782978 CHEMBL1669374 CHEMBL1782979
+368 . 1 28 30 2.60 F-c1:c:c2:c(:c(-C(-O)=O):c:n(-C-C):c:2:c(-O-C):c:1-N1-C-C-C-C(-C-1)=N-O-C)=O
+#   query=CHEMBL1783735 num hits=10 minimum score=0.80 
+#  Using CHEMBL1783735 CHEMBL608393 CHEMBL489335 CHEMBL489334 CHEMBL489514 CHEMBL491323 CHEMBL239253 CHEMBL446224 CHEMBL491151 CHEMBL490961
+369 . 1 16 16 0.08 O=C(-N-C)-c1:c:c(-S-c(:n):n:c):c:c:c:1-N
+#   query=CHEMBL567177 num hits=10 minimum score=0.74 
+#  Using CHEMBL567177 CHEMBL583708 CHEMBL22474 CHEMBL583797 CHEMBL468603 CHEMBL566084 CHEMBL456461 CHEMBL36499 CHEMBL1357365 CHEMBL180530
+370 . 1 12 12 0.09 N(-C-C)-C(-C)-c1:c:c:c:c:c:1-C
+#   query=CHEMBL1760050 num hits=10 minimum score=0.82 
+#  Using CHEMBL1760050 CHEMBL1760052 CHEMBL1760053 CHEMBL1760035 CHEMBL1760049 CHEMBL1760051 CHEMBL1760041 CHEMBL1760058 CHEMBL1760057 CHEMBL1760055
+371 . 1 24 25 0.38 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=10 minimum score=1.00 
+#  Using CHEMBL500527 CHEMBL1083581 CHEMBL51803 CHEMBL71392 CHEMBL231993 CHEMBL232229 CHEMBL234068 CHEMBL259423 CHEMBL390121 CHEMBL390236
+372 . 1 39 39 0.13 N(-C(-C-C-C-C-C-C-C-C-C-C-C-C-C)=O)-C(-C-O-C1-O-C(-C-O)-C(-O)-C(-O)-C-1-O)-C(-O)-C(-O)-C-C-C-C-C
+#   query=CHEMBL1473737 num hits=10 minimum score=0.93 
+#  Using CHEMBL1473737 CHEMBL1473702 CHEMBL1477439 CHEMBL1447886 CHEMBL1710975 CHEMBL1699692 CHEMBL1715856 CHEMBL1734736 CHEMBL364351 CHEMBL1324299
+373 . 1 23 25 0.33 S(-c1:c2:c:c:c:c:c:2:n(-C-C-N-C):c:1)(-C-c1:c:c:c:c:c:1)(=O)=O
+#   query=CHEMBL1312531 num hits=10 minimum score=0.74 
+#  Using CHEMBL1312531 CHEMBL1414252 CHEMBL1506367 CHEMBL1540662 CHEMBL1385653 CHEMBL1441473 CHEMBL1381390 CHEMBL1547162 CHEMBL1473199 CHEMBL1899316
+374 . 1 17 18 0.07 S(-N-C-c1:o:c:c:c:1)(-c1:c:c:c(-C):c:c:1)(=O)=O
+#   query=CHEMBL1338974 num hits=10 minimum score=0.87 
+#  Using CHEMBL1338974 CHEMBL1414854 CHEMBL1506237 CHEMBL1398798 CHEMBL1351558 CHEMBL1899536 CHEMBL1501807 CHEMBL1391845 CHEMBL1450155 CHEMBL1463946
+375 . 1 20 20 0.09 S(-c(:n):n:c)-C-C(-N-c1:s:c(-C):c(-C):c:1-C(-O-C)=O)=O
+#   query=CHEMBL1523079 num hits=10 minimum score=0.81 
+#  Using CHEMBL1523079 CHEMBL1359608 CHEMBL1549883 CHEMBL1538226 CHEMBL1612174 CHEMBL1480645 CHEMBL1439437 CHEMBL1509705 CHEMBL1408241 CHEMBL1480103
+376 . 1 14 14 0.05 S1-C(-C(-N(-C-C)-C-1=O)=O)=C-c:c:c:c
+#   query=CHEMBL80020 num hits=10 minimum score=0.88 
+#  Using CHEMBL80020 CHEMBL309473 CHEMBL79967 CHEMBL80019 CHEMBL309951 CHEMBL79283 CHEMBL81920 CHEMBL81541 CHEMBL80074 CHEMBL150911
+377 . 1 13 13 0.03 n1(-C-C-C-N):c:c:c(:c(-O):c:1-C)=O
+#   query=CHEMBL413277 num hits=10 minimum score=1.00 
+#  Using CHEMBL413277 CHEMBL122895 CHEMBL123278 CHEMBL123363 CHEMBL123829 CHEMBL420327 CHEMBL332857 CHEMBL122141 CHEMBL333490 CHEMBL123484
+378 . 1 31 35 9.55 n12-C(-O-C-C)-c3:c(-C-C):c4:c:c:c:c:c:4:n:c:3-c:2:c:c2-C(-O)(-C-C)-C(-O-C-c:2:c:1=O)=O
+#   query=CHEMBL1582293 num hits=10 minimum score=0.75 
+#  Using CHEMBL1582293 CHEMBL1351052 CHEMBL1519003 CHEMBL1522743 CHEMBL1477645 CHEMBL1309377 CHEMBL1330723 CHEMBL1483332 CHEMBL1310409 CHEMBL577381
+379 . 1 13 13 0.04 N(-c1:c:c:c:c:c:1-C(-N)=O)-C(-C)=O
+#   query=CHEMBL1454694 num hits=10 minimum score=0.67 
+#  Using CHEMBL1454694 CHEMBL1701969 CHEMBL1478003 CHEMBL1495936 CHEMBL596815 CHEMBL1609467 CHEMBL1445441 CHEMBL215025 CHEMBL1391751 CHEMBL213611
+380 . 1 14 14 0.13 O=C(-N-C-C)-N-C1-C-C-C-C-C-C-C-1
+#   query=CHEMBL437574 num hits=10 minimum score=0.87 
+#  Using CHEMBL437574 CHEMBL391220 CHEMBL1186223 CHEMBL238769 CHEMBL559757 CHEMBL241119 CHEMBL238117 CHEMBL550723 CHEMBL104461 CHEMBL558517
+381 . 1 16 17 0.12 N1(-C)-C-C-C-C-1-c1:c:c:c:n(-C-C-C-C):c:1
+#   query=CHEMBL218375 num hits=10 minimum score=0.93 
+#  Using CHEMBL218375 CHEMBL218369 CHEMBL217984 CHEMBL374527 CHEMBL222020 CHEMBL218374 CHEMBL218037 CHEMBL376076 CHEMBL221961 CHEMBL218036
+382 . 1 31 32 1.25 S(-N-C1-C-C-N(-C=O)-C-C-1)(-c(:c:c):c(:c:c:c):c(:c):c-N-C(-c1:c:c:c:c:c:1)=O)(=O)=O
+#   query=CHEMBL573767 num hits=10 minimum score=0.82 
+#  Using CHEMBL573767 CHEMBL573821 CHEMBL573883 CHEMBL352957 CHEMBL573891 CHEMBL469003 CHEMBL467387 CHEMBL573727 CHEMBL376920 CHEMBL478822
+383 . 1 19 20 0.20 N-c1:n:c(-c2:c:c:c:c:c:2):c:c(-c:c:c:c):c:1-C#N
+#   query=CHEMBL1400132 num hits=10 minimum score=0.83 
+#  Using CHEMBL1400132 CHEMBL1531258 CHEMBL104732 CHEMBL227423 CHEMBL600589 CHEMBL1543654 CHEMBL1289809 CHEMBL469331 CHEMBL262070 CHEMBL594854
+384 . 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=10 minimum score=0.87 
+#  Using CHEMBL220914 CHEMBL221910 CHEMBL218154 CHEMBL375086 CHEMBL1097431 CHEMBL1208615 CHEMBL220584 CHEMBL218667 CHEMBL188757 CHEMBL220984
+385 . 1 20 24 1.50 N1(-C)-C-C-C2(-O-C3(-O-O-2)-C2-C-C4-C-C(-C-2)-C-C-3-C-4)-C-C-1
+#   query=CHEMBL130791 num hits=10 minimum score=0.99 
+#  Using CHEMBL42740 CHEMBL130791 CHEMBL162564 CHEMBL452902 CHEMBL179946 CHEMBL275208 CHEMBL386887 CHEMBL505975 CHEMBL388265 CHEMBL118681
+386 . 1 24 24 0.43 N(-C(-C-N-C(-C(-N)-C-c1:c:c:c:c:c:1)=O)=O)-C(-C-C)-C(-N-C-C)=O
+#   query=CHEMBL529457 num hits=10 minimum score=0.86 
+#  Using CHEMBL529457 CHEMBL545860 CHEMBL526965 CHEMBL586823 CHEMBL537335 CHEMBL537347 CHEMBL536859 CHEMBL531172 CHEMBL547721 CHEMBL524757
+387 . 1 20 23 0.37 s1:c(-c2:c:c:c:c:c:2):c:c:c:1-c1:n:c2:c:c:c:c:c:2:n:1
+#   query=CHEMBL1812692 num hits=10 minimum score=0.80 
+#  Using CHEMBL1812692 CHEMBL258476 CHEMBL1812664 CHEMBL1812694 CHEMBL1812691 CHEMBL1812693 CHEMBL1812669 CHEMBL1812841 CHEMBL1812703 CHEMBL1812845
+388 . 1 25 27 0.26 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=10 minimum score=0.59 
+#  Using CHEMBL1405811 CHEMBL1413891 CHEMBL1542638 CHEMBL1572042 CHEMBL1701665 CHEMBL1491881 CHEMBL1440606 CHEMBL1414100 CHEMBL1465528 CHEMBL1596443
+389 . 1 17 18 0.06 P(-c1:c:c:c:c:c:1)(-c1:c:c:c:c:c:1)(-C-O-C)=O
+#   query=CHEMBL1350360 num hits=10 minimum score=0.88 
+#  Using CHEMBL1350360 CHEMBL1410547 CHEMBL1488719 CHEMBL1508485 CHEMBL1557598 CHEMBL1556928 CHEMBL1302581 CHEMBL1461891 CHEMBL1458283 CHEMBL1423088
+390 . 1 18 19 0.13 N1-C(-C(-O)=C(-C(-O-C)=O)-C=1-C)=C-c1:c:c:c:c:c:1
+#   query=CHEMBL409038 num hits=10 minimum score=0.68 
+#  Using CHEMBL409038 CHEMBL561916 CHEMBL1570119 CHEMBL589469 CHEMBL1539279 CHEMBL1721844 CHEMBL1344269 CHEMBL1306600 CHEMBL1330144 CHEMBL1579227
+391 . 1 15 17 0.19 n1:o:c(-c2:c:c:c:c:c:2):c2:c:c:c:c:c:1:2
+#   query=CHEMBL250619 num hits=10 minimum score=0.81 
+#  Using CHEMBL250619 CHEMBL248622 CHEMBL248624 CHEMBL422466 CHEMBL361673 CHEMBL479309 CHEMBL248609 CHEMBL248815 CHEMBL249043 CHEMBL250652
+392 . 1 24 26 2.17 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=10 minimum score=0.83 
+#  Using CHEMBL439227 CHEMBL254708 CHEMBL252821 CHEMBL254501 CHEMBL253403 CHEMBL254922 CHEMBL253645 CHEMBL398741 CHEMBL409767 CHEMBL436832
+393 . 1 34 37 4.99 N(-C-C-C-C)(-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
+#   query=CHEMBL487215 num hits=10 minimum score=0.94 
+#  Using CHEMBL487215 CHEMBL519736 CHEMBL487418 CHEMBL1414904 CHEMBL510411 CHEMBL508532 CHEMBL495475 CHEMBL1370024 CHEMBL487214 CHEMBL491523
+394 . 1 27 30 13.81 O1-C-c2:c(-O):c3:c:c(-O):c(-O-C):c:c:3:c(-c3:c:c:c(-O):c(-O-C):c:3):c:2-C-1=O
+#   query=CHEMBL1490328 num hits=10 minimum score=0.76 
+#  Using CHEMBL1490328 CHEMBL1742157 CHEMBL1537321 CHEMBL1468639 CHEMBL1465984 CHEMBL1537243 CHEMBL1518161 CHEMBL1722454 CHEMBL1528718 CHEMBL1402671
+395 . 1 14 15 0.06 N(-c1:n:o:c:c:1)-C(-c1:c:c:c:c:c:1)=O
+#   query=CHEMBL1576880 num hits=10 minimum score=0.75 
+#  Using CHEMBL1576880 CHEMBL22005 CHEMBL572468 CHEMBL36499 CHEMBL573854 CHEMBL572441 CHEMBL21911 CHEMBL583057 CHEMBL574528 CHEMBL573855
+396 . 1 12 13 0.09 N1-C-C-c2:c:c:c:c:c:2-C-1-C-C
+#   query=CHEMBL92392 num hits=10 minimum score=0.64 
+#  Using CHEMBL92392 CHEMBL319953 CHEMBL328989 CHEMBL22715 CHEMBL96550 CHEMBL316117 CHEMBL96940 CHEMBL25086 CHEMBL96557 CHEMBL96519
+397 . 1 10 10 0.03 n1(-C):c:n:n:c:1-c:c:c:c
+#   query=CHEMBL271948 num hits=10 minimum score=0.84 
+#  Using CHEMBL271948 CHEMBL271947 CHEMBL261466 CHEMBL412303 CHEMBL401891 CHEMBL262879 CHEMBL261030 CHEMBL410282 CHEMBL256263 CHEMBL255401
+398 . 1 26 28 0.41 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=10 minimum score=0.93 
+#  Using CHEMBL341314 CHEMBL336978 CHEMBL337459 CHEMBL77067 CHEMBL423330 CHEMBL130401 CHEMBL130871 CHEMBL134243 CHEMBL310313 CHEMBL311135
+399 . 1 37 39 0.33 P(-O)(-O)(-O-c1:c:c:c(-C-C(-N-C(-C)=O)-C(-N-C(-c2:n:c(-C-c3:c:c:c:c:c:3):n:o:2)-C-C-C=O)=O):c:c:1)=O
+#   query=CHEMBL1669411 num hits=10 minimum score=0.93 
+#  Using CHEMBL1669411 CHEMBL1669408 CHEMBL1669409 CHEMBL1669410 CHEMBL556506 CHEMBL1669427 CHEMBL1092663 CHEMBL1669422 CHEMBL1669425 CHEMBL1090175
+400 . 1 22 24 0.32 N(-C)(-C)-C-C-C1-C-c2:c:c:c:c:c:2-C=1-C(-C)-c1:n:c:c:n:c:1
+#   query=CHEMBL471039 num hits=10 minimum score=0.92 
+#  Using CHEMBL471039 CHEMBL514312 CHEMBL497247 CHEMBL496895 CHEMBL522407 CHEMBL497934 CHEMBL497077 CHEMBL511277 CHEMBL511643 CHEMBL471040
+401 . 1 31 33 1.06 Cl-c1:c:c:c(-N-C(-c2:c:c:c:c:c:2-N-C(-c2:c:c:c(-C(-N(-C)-C-C)=N):c:c:2)=O)=O):n:c:1
+#   query=CHEMBL1184499 num hits=10 minimum score=0.74 
+#  Using CHEMBL1184499 CHEMBL352535 CHEMBL1181411 CHEMBL1181407 CHEMBL169869 CHEMBL1181430 CHEMBL169789 CHEMBL170592 CHEMBL1184497 CHEMBL352483
+402 . 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=10 minimum score=0.97 
+#  Using CHEMBL488270 CHEMBL447317 CHEMBL474724 CHEMBL514316 CHEMBL523597 CHEMBL515724 CHEMBL487254 CHEMBL475334 CHEMBL474927 CHEMBL439119
+403 . 1 16 17 0.27 C(-c1:c:c:c:c(:c:c):c:1)-C-c1:c:c:c:c:c:1
+#   query=CHEMBL1328212 num hits=10 minimum score=0.96 
+#  Using CHEMBL1328212 CHEMBL1547357 CHEMBL1709458 CHEMBL1888996 CHEMBL1314313 CHEMBL1355072 CHEMBL1317157 CHEMBL1322378 CHEMBL1903638 CHEMBL1710081
+404 . 1 30 32 0.49 N(-C)(-c1:c(:n:c(:n(-C-c2:c:c:c:c:c:2):c:1-N)=O)=O)-C(-C-O-C(-c1:c:c:c:c:c:1)=O)=O
+#   query=CHEMBL165799 num hits=10 minimum score=0.66 
+#  Using CHEMBL165799 CHEMBL165548 CHEMBL164638 CHEMBL165014 CHEMBL165625 CHEMBL164804 CHEMBL165442 CHEMBL435254 CHEMBL350597 CHEMBL348723
+405 . 1 12 12 0.03 O-N(-c1:c:n:c(-O-C):n:c:1-C)=O
+#   query=CHEMBL415027 num hits=10 minimum score=0.98 
+#  Using CHEMBL415027 CHEMBL1615568 CHEMBL293210 CHEMBL1206663 CHEMBL1207807 CHEMBL441046 CHEMBL59788 CHEMBL1205156 CHEMBL417391 CHEMBL1207582
+406 . 1 35 38 2.03 F-C-C-O-N=C(-c1:n:c(-N):s:c:1)-C(-N-C1-C(-N2-C(-C(-O)=O)=C(-S-c3:s:c(:c):c(:n:3):c)-C-C-C-2-1)=O)=O
+#   query=CHEMBL340548 num hits=10 minimum score=0.89 
+#  Using CHEMBL340548 CHEMBL341008 CHEMBL24522 CHEMBL124208 CHEMBL340405 CHEMBL122169 CHEMBL126050 CHEMBL281949 CHEMBL27728 CHEMBL286987
+407 . 1 23 26 0.54 O1-C2(-C-C-N(-C-C-c3:c4:c:c:c:c:c:4:n:c:3)-C-C-2)-C-N(-C)-C-1=O
+#   query=CHEMBL1410918 num hits=10 minimum score=0.72 
+#  Using CHEMBL1410918 CHEMBL1598421 CHEMBL1339736 CHEMBL1732045 CHEMBL1311170 CHEMBL1419744 CHEMBL1518162 CHEMBL1588658 CHEMBL1306525 CHEMBL1510635
+408 . 1 16 17 0.12 N(-c1:c:c:c:c:c:1)-C(-C-c1:c:c:c:c:c:1)=O
+#   query=CHEMBL281826 num hits=10 minimum score=0.82 
+#  Using CHEMBL281826 CHEMBL20460 CHEMBL22616 CHEMBL422217 CHEMBL1524929 CHEMBL238876 CHEMBL1430094 CHEMBL1568968 CHEMBL277688 CHEMBL212913
+409 . 1 19 21 0.27 s1:c2:c:c:c:c:c:2:n:c:1-N-C(-c1:c:c:c:c:c:1-O)=O
+#   query=CHEMBL1492152 num hits=10 minimum score=0.83 
+#  Using CHEMBL1492152 CHEMBL1598117 CHEMBL1301419 CHEMBL1539077 CHEMBL1548693 CHEMBL1568554 CHEMBL1556421 CHEMBL1559838 CHEMBL1367180 CHEMBL1405352
+410 . 1 15 16 0.06 s1:c:c(-c2:c:c:c:c:c:2):n:c:1-N-C(-C)=O
+#   query=CHEMBL1411084 num hits=10 minimum score=0.68 
+#  Using CHEMBL1411084 CHEMBL1487551 CHEMBL1407321 CHEMBL1720437 CHEMBL1581714 CHEMBL1580247 CHEMBL1428053 CHEMBL1443871 CHEMBL1472034 CHEMBL1443626
+411 . 1 13 13 0.03 S(-c1:c:c:c:c:c:1-C(-N-C)=O)-C-C
+#   query=CHEMBL1554124 num hits=10 minimum score=0.87 
+#  Using CHEMBL1554124 CHEMBL1727186 CHEMBL1396104 CHEMBL1545172 CHEMBL1317422 CHEMBL1515404 CHEMBL1525446 CHEMBL1594621 CHEMBL1472878 CHEMBL1612648
+412 . 1 18 19 0.21 N1(-c2:c:c:c:c:c:2-N-C(-C-1(-C)-C)=O)-C(-C-O-C)=O
+#   query=CHEMBL11350 num hits=10 minimum score=0.84 
+#  Using CHEMBL11350 CHEMBL510429 CHEMBL1187863 CHEMBL1187512 CHEMBL394317 CHEMBL394318 CHEMBL498890 CHEMBL499474 CHEMBL1187552 CHEMBL1187355
+413 . 1 9 8 0.07 O(-C-C)-C(-C)-C(-C)-C-C
+#   query=CHEMBL1323743 num hits=10 minimum score=0.73 
+#  Using CHEMBL1323743 CHEMBL1607197 CHEMBL1568341 CHEMBL1611490 CHEMBL1370581 CHEMBL1379756 CHEMBL1322973 CHEMBL1330415 CHEMBL1600139 CHEMBL1380936
+414 . 1 11 11 0.05 N(-c1:c:c:c:c:c:1)-C(-C-C)=O
+#   query=CHEMBL1080315 num hits=10 minimum score=0.83 
+#  Using CHEMBL1080315 CHEMBL1080885 CHEMBL1079975 CHEMBL1082196 CHEMBL1080886 CHEMBL1082197 CHEMBL1080158 CHEMBL1080887 CHEMBL575621 CHEMBL1091465
+415 . 1 17 18 0.15 N1(-S(-c2:c:c:c:c:c:2)(=O)=O)-C(-C)-C-C-C-C-1-C
+#   query=CHEMBL1335935 num hits=10 minimum score=0.80 
+#  Using CHEMBL1335935 CHEMBL1511708 CHEMBL1539970 CHEMBL1496327 CHEMBL1629970 CHEMBL402820 CHEMBL257355 CHEMBL402189 CHEMBL429677 CHEMBL254754
+416 . 1 27 28 0.31 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=10 minimum score=0.75 
+#  Using CHEMBL1712307 CHEMBL1552700 CHEMBL1512667 CHEMBL1374694 CHEMBL1363099 CHEMBL1442286 CHEMBL1335506 CHEMBL1339182 CHEMBL1378538 CHEMBL1495069
+417 . 1 23 24 0.32 N(-O-C(-C=O)(-c1:c:c:c:c:c:1)-C-C)-c1:c:c:c:c:c:1-C(-F)(-F)-F
+#   query=CHEMBL1865161 num hits=10 minimum score=0.87 
+#  Using CHEMBL1865161 CHEMBL1406902 CHEMBL1349361 CHEMBL1322552 CHEMBL1707342 CHEMBL1441308 CHEMBL235484 CHEMBL1491176 CHEMBL1589822 CHEMBL1371328
+418 . 1 21 22 0.12 S(-N-c1:n:c(-O-C):n:c(-O-C):c:1)(-c1:c:c:c(-N):c:c:1)(=O)=O
+#   query=CHEMBL185430 num hits=10 minimum score=0.94 
+#  Using CHEMBL185430 CHEMBL187539 CHEMBL187803 CHEMBL182017 CHEMBL364353 CHEMBL361474 CHEMBL185253 CHEMBL364993 CHEMBL228321 CHEMBL390723
+419 F -1 -1 -1 30.00 -
+#   query=CHEMBL1609828 num hits=10 minimum score=0.91 
+#  Using CHEMBL1609828 CHEMBL1720307 CHEMBL1700724 CHEMBL1557952 CHEMBL1322398 CHEMBL1412902 CHEMBL1306476 CHEMBL1436608 CHEMBL1421484 CHEMBL1302087
+420 . 1 23 25 0.24 s1:c:c(-c2:c:c:c:c:c:2):c(-C(-O)=O):c:1-N-C(-c1:c:c:c:c:c:1)=O
+#   query=CHEMBL552660 num hits=10 minimum score=0.72 
+#  Using CHEMBL552660 CHEMBL539775 CHEMBL538770 CHEMBL545279 CHEMBL554050 CHEMBL543883 CHEMBL542965 CHEMBL555770 CHEMBL348499 CHEMBL38686
+421 . 1 14 15 0.08 C(-c1:c:c:c:c:c:1)(-c1:c:c:c:c:c:1)=C
+#   query=CHEMBL482960 num hits=10 minimum score=0.68 
+#  Using CHEMBL482960 CHEMBL483345 CHEMBL520956 CHEMBL484179 CHEMBL483344 CHEMBL485356 CHEMBL1632022 CHEMBL1632020 CHEMBL1711906 CHEMBL222762
+422 . 1 7 7 0.03 c1(-C):c:c:c:c:c:1
+#   query=CHEMBL1601598 num hits=10 minimum score=0.80 
+#  Using CHEMBL1601598 CHEMBL1608875 CHEMBL1562027 CHEMBL1422751 CHEMBL1360581 CHEMBL1343010 CHEMBL1373785 CHEMBL1507389 CHEMBL1699616 CHEMBL1594521
+423 . 1 16 17 0.07 N(-c1:c:c:c:c:c:1)-C(-c1:n:o:c(-C-C):c:1)=O
+#   query=CHEMBL1426972 num hits=10 minimum score=0.84 
+#  Using CHEMBL1426972 CHEMBL1365834 CHEMBL1336627 CHEMBL1311461 CHEMBL1730652 CHEMBL1884446 CHEMBL1445279 CHEMBL1725697 CHEMBL1567395 CHEMBL1351307
+424 . 1 18 19 0.21 s1:c2:c:c:c:c:c:2:c(-Cl):c:1-C(-N(-C-C)-C-C-N)=O
+#   query=CHEMBL402652 num hits=10 minimum score=0.92 
+#  Using CHEMBL402652 CHEMBL406047 CHEMBL404146 CHEMBL403422 CHEMBL403558 CHEMBL404441 CHEMBL405976 CHEMBL405351 CHEMBL260717 CHEMBL437590
+425 . 1 36 39 7.63 N1(-C-C(-n2:n:n:c:c:2)-C-C-1-C(-N-C1(-C=O)-C-C-1-C=C)=O)-C(-C(-N-C(-O-C1-C-C-C-C-1)=O)-C(-C)(-C)-C)=O
+#   query=CHEMBL1370620 num hits=10 minimum score=0.82 
+#  Using CHEMBL1370620 CHEMBL1300124 CHEMBL1868575 CHEMBL1904330 CHEMBL1709573 CHEMBL1342413 CHEMBL1346612 CHEMBL1299501 CHEMBL1604786 CHEMBL1306541
+426 . 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
+427 . 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=10 minimum score=0.84 
+#  Using CHEMBL496586 CHEMBL496385 CHEMBL496384 CHEMBL498004 CHEMBL448575 CHEMBL479894 CHEMBL519931 CHEMBL71358 CHEMBL479289 CHEMBL256113
+428 . 1 16 16 0.29 O1-c(:c:c:c:c:o:c:c:c):c-C=C-C-1(-C)-C
+#   query=CHEMBL586280 num hits=10 minimum score=0.89 
+#  Using CHEMBL586280 CHEMBL532884 CHEMBL529302 CHEMBL588019 CHEMBL533901 CHEMBL526043 CHEMBL537575 CHEMBL588839 CHEMBL529694 CHEMBL579807
+429 F -1 -1 -1 30.00 -
+#   query=CHEMBL1356407 num hits=10 minimum score=0.85 
+#  Using CHEMBL1356407 CHEMBL1469748 CHEMBL1442632 CHEMBL1418216 CHEMBL1376258 CHEMBL1394916 CHEMBL1312300 CHEMBL1606956 CHEMBL1384004 CHEMBL1601128
+430 . 1 18 19 0.23 n1(-C-C):c2:c:c:c:c:c:2:n:c:1-C=C-c(:c:c):c:c
+#   query=CHEMBL1432328 num hits=10 minimum score=0.73 
+#  Using CHEMBL1432328 CHEMBL1402114 CHEMBL139593 CHEMBL1086387 CHEMBL1086386 CHEMBL1388652 CHEMBL343918 CHEMBL174847 CHEMBL1607853 CHEMBL1480162
+431 . 1 11 11 0.02 S(-N)(-c1:c:c:c(-N):c:c:1)(=O)=O
+#   query=CHEMBL1444766 num hits=10 minimum score=0.87 
+#  Using CHEMBL1444766 CHEMBL1490686 CHEMBL1476161 CHEMBL1698456 CHEMBL1323169 CHEMBL1434567 CHEMBL1318510 CHEMBL1321424 CHEMBL1731057 CHEMBL1355521
+432 . 1 17 18 0.18 N1(-C-C-N-C-C-C-1=O)-C(-c1:c:c:c:c:c:1)-C-O
+#   query=CHEMBL1651944 num hits=10 minimum score=0.97 
+#  Using CHEMBL1651944 CHEMBL1652007 CHEMBL1652006 CHEMBL1652010 CHEMBL1598093 CHEMBL1421337 CHEMBL1499660 CHEMBL575293 CHEMBL1539310 CHEMBL1351529
+433 . 1 26 29 2.67 O=C1-C-C-C-C2-N(-c3:c:c:c:c:c:3)-C(-N)=C(-C#N)-C(-c3:c:c:c:c:c:3)-C-1=2
+#   query=CHEMBL323381 num hits=10 minimum score=0.76 
+#  Using CHEMBL323381 CHEMBL325101 CHEMBL321452 CHEMBL132420 CHEMBL454359 CHEMBL514758 CHEMBL519254 CHEMBL507712 CHEMBL455807 CHEMBL1364349
+434 . 1 8 8 0.04 C(-C)-c1:c:c:c:c:c:1
+#   query=CHEMBL50772 num hits=10 minimum score=0.96 
+#  Using CHEMBL50772 CHEMBL431355 CHEMBL50432 CHEMBL298735 CHEMBL296371 CHEMBL296360 CHEMBL295909 CHEMBL47987 CHEMBL295865 CHEMBL47934
+435 . 1 28 31 2.04 O=S(-N1-C-C(-S)-C-C-1-c1:n:n:c(-S-C):n:1-c1:c:c:c:c:c:1)(-c1:c:c:c:c:c:1)=O
+#   query=CHEMBL1489656 num hits=10 minimum score=0.82 
+#  Using CHEMBL1489656 CHEMBL1452276 CHEMBL1416284 CHEMBL1544018 CHEMBL1630965 CHEMBL1387971 CHEMBL1351129 CHEMBL1556269 CHEMBL1484228 CHEMBL1602425
+436 . 1 15 16 0.11 S(-N-C-C)(-c1:c:c:c:c2:n:s:n:c:2:1)(=O)=O
+#   query=CHEMBL1382340 num hits=10 minimum score=0.93 
+#  Using CHEMBL1382340 CHEMBL1454494 CHEMBL1459853 CHEMBL1459346 CHEMBL1538203 CHEMBL1600522 CHEMBL1572858 CHEMBL1887287 CHEMBL1409387 CHEMBL1872029
+437 . 1 24 26 0.43 N(-c1:c:c:c:c:c:1-O-C)(-C-c1:c:c2:c:c:c:c:c:2:n:c:1-O)-C(-C)=O
+#   query=CHEMBL1410714 num hits=10 minimum score=0.88 
+#  Using CHEMBL1410714 CHEMBL1702168 CHEMBL1317857 CHEMBL1436067 CHEMBL1454347 CHEMBL1591717 CHEMBL1404678 CHEMBL1396774 CHEMBL1891847 CHEMBL1370617
+438 . 1 23 25 0.32 N(-c1:n:c:c:c:c:1)(-C-c1:o:c:c:c:1)-C(-C-O-c1:c:c:c:c:c:1)=O
+#   query=CHEMBL1458890 num hits=10 minimum score=0.94 
+#  Using CHEMBL1458890 CHEMBL1401466 CHEMBL1573854 CHEMBL1485925 CHEMBL1391890 CHEMBL1535478 CHEMBL1559733 CHEMBL1524632 CHEMBL1369981 CHEMBL1576491
+439 . 1 21 22 0.32 N1(-C-C)-C(-C(-O)=C(-C(-c:c:c:c)=O)-C-1-c1:n:c:c:c:c:1)=O
+#   query=CHEMBL1719655 num hits=10 minimum score=0.80 
+#  Using CHEMBL1719655 CHEMBL1713954 CHEMBL1725460 CHEMBL1514369 CHEMBL1442676 CHEMBL1596489 CHEMBL1864653 CHEMBL1883382 CHEMBL1344897 CHEMBL1350955
+440 . 1 18 18 0.07 N(-c1:c:c:c:c:c:1)-C(-C-O-C(-C(-C)-C-C-C)=O)=O
+#   query=CHEMBL441421 num hits=10 minimum score=0.77 
+#  Using CHEMBL441421 CHEMBL284114 CHEMBL34403 CHEMBL33299 CHEMBL286357 CHEMBL246384 CHEMBL33119 CHEMBL291230 CHEMBL584482 CHEMBL127733
+441 . 1 14 13 0.04 S(-N(-C-C)-C(-C)-C(-N-C-C)=O)(-C)(=O)=O
+#   query=CHEMBL1335223 num hits=10 minimum score=0.64 
+#  Using CHEMBL1335223 CHEMBL1299710 CHEMBL1482477 CHEMBL1587792 CHEMBL1508042 CHEMBL1304050 CHEMBL1326577 CHEMBL1461251 CHEMBL267309 CHEMBL275089
+442 . 1 9 9 0.03 n1:c:c(-C(-C)=O):c:c:1-C
+#   query=CHEMBL1434829 num hits=10 minimum score=0.85 
+#  Using CHEMBL1434829 CHEMBL1397901 CHEMBL1437328 CHEMBL1484093 CHEMBL1355558 CHEMBL1394414 CHEMBL1590573 CHEMBL1534680 CHEMBL1532577 CHEMBL1513239
+443 . 1 19 21 0.32 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=10 minimum score=0.81 
+#  Using CHEMBL217714 CHEMBL218342 CHEMBL218916 CHEMBL218917 CHEMBL218918 CHEMBL324820 CHEMBL1620472 CHEMBL1582781 CHEMBL118508 CHEMBL218904
+444 . 1 14 14 0.05 O(-c1:c:c:c(-C):c:c:1-O-C)-C-C-C-C
+#   query=CHEMBL469405 num hits=10 minimum score=0.74 
+#  Using CHEMBL469405 CHEMBL511779 CHEMBL517635 CHEMBL464148 CHEMBL457368 CHEMBL457367 CHEMBL518698 CHEMBL296574 CHEMBL495270 CHEMBL464140
+445 . 1 12 11 0.21 O(-C-C(-C)-C-C-C(-C)-C-C)-C-O
+#   query=CHEMBL1271003 num hits=10 minimum score=0.82 
+#  Using CHEMBL1271003 CHEMBL1270905 CHEMBL1270498 CHEMBL1270497 CHEMBL1270697 CHEMBL1270496 CHEMBL1270698 CHEMBL1270598 CHEMBL1270599 CHEMBL1270904
+446 . 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=10 minimum score=0.95 
+#  Using CHEMBL600410 CHEMBL604751 CHEMBL611676 CHEMBL600421 CHEMBL598120 CHEMBL599347 CHEMBL575966 CHEMBL600827 CHEMBL601449 CHEMBL600629
+447 . 1 23 25 0.28 Cl-c1:c:c:c:c:c:1-c1:n:o:c(-C):c:1-C(-N(-C)-c1:c:c:c:c:c:1)=O
+#   query=CHEMBL1427771 num hits=10 minimum score=0.87 
+#  Using CHEMBL1427771 CHEMBL1410180 CHEMBL1597523 CHEMBL1363105 CHEMBL1543797 CHEMBL1388583 CHEMBL1470521 CHEMBL1571289 CHEMBL1586276 CHEMBL1523270
+448 . 1 24 26 0.33 O-N(-c1:c:c:c2:c(:n(-C-C(-N-c3:c:c:c:c:c:3)=O):c:n:c:2:c:1)=O)=O
+#   query=CHEMBL102648 num hits=10 minimum score=0.82 
+#  Using CHEMBL102648 CHEMBL144697 CHEMBL100450 CHEMBL105848 CHEMBL450937 CHEMBL105192 CHEMBL341865 CHEMBL103250 CHEMBL146019 CHEMBL147104
+449 . 1 19 21 0.28 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=10 minimum score=0.75 
+#  Using CHEMBL120995 CHEMBL78680 CHEMBL81739 CHEMBL32870 CHEMBL44893 CHEMBL34825 CHEMBL526815 CHEMBL542884 CHEMBL303447 CHEMBL556116
+450 . 1 16 17 0.16 N-C-C(-c1:c:c:c:c:c:1)-c1:c:c:c:c:c:1-C
+#   query=CHEMBL1212982 num hits=10 minimum score=0.96 
+#  Using CHEMBL1212982 CHEMBL1212987 CHEMBL1212993 CHEMBL1212988 CHEMBL1212986 CHEMBL1212985 CHEMBL1404018 CHEMBL1432811 CHEMBL1336351 CHEMBL1212983
+451 . 1 17 18 0.14 s1:c2:n:c(-C):c:c(-C):c:2:c(-N):c:1-C(-N-C-C)=O
+#   query=CHEMBL1241710 num hits=10 minimum score=0.81 
+#  Using CHEMBL1241710 CHEMBL1241616 CHEMBL1241800 CHEMBL1241701 CHEMBL1242682 CHEMBL1242144 CHEMBL1242037 CHEMBL1241700 CHEMBL1242687 CHEMBL1242883
+452 . 1 18 19 0.11 S(-C)-C(-C(-c1:c:c:c:c:c:1)=O)=C-c1:c:c:c:c:c:1
+#   query=CHEMBL418546 num hits=10 minimum score=0.86 
+#  Using CHEMBL418546 CHEMBL16994 CHEMBL276322 CHEMBL16490 CHEMBL17262 CHEMBL17513 CHEMBL440647 CHEMBL17234 CHEMBL17502 CHEMBL17037
+453 . 1 24 26 0.38 Cl-c1:c:c:c2:s:c(:n(-C-C(-N3-C-C-C(-C(-N-C)=O)-C-C-3)=O):c:2:c:1)=O
+#   query=CHEMBL483020 num hits=10 minimum score=0.68 
+#  Using CHEMBL483020 CHEMBL483021 CHEMBL149683 CHEMBL443558 CHEMBL515692 CHEMBL1593809 CHEMBL250783 CHEMBL507606 CHEMBL1444915 CHEMBL486882
+454 . 1 19 18 0.76 O-C-C-C(-C-C-C)-C-C-C(-C)-C-C-C-c(:c:c):c:o
+#   query=CHEMBL1823870 num hits=10 minimum score=0.90 
+#  Using CHEMBL1823870 CHEMBL1823868 CHEMBL1823866 CHEMBL1823867 CHEMBL1697757 CHEMBL454875 CHEMBL487840 CHEMBL1808803 CHEMBL1808808 CHEMBL510163
+455 . 1 9 8 0.07 N(-C-C-C)-C(-C)-C-C-C
+#   query=CHEMBL1490456 num hits=10 minimum score=0.94 
+#  Using CHEMBL1490456 CHEMBL1422448 CHEMBL1508810 CHEMBL1545024 CHEMBL1391309 CHEMBL1535656 CHEMBL1524218 CHEMBL1542004 CHEMBL1300306 CHEMBL1364387
+456 . 1 21 23 0.78 N1-C(-C)=C(-C)-C(-c(:c):c:c:c)-C2-C=1-c1:c:c:c:c:c:1-C=2-O
+#   query=CHEMBL98996 num hits=10 minimum score=0.81 
+#  Using CHEMBL98996 CHEMBL98538 CHEMBL319789 CHEMBL319065 CHEMBL330621 CHEMBL98385 CHEMBL99832 CHEMBL98995 CHEMBL101464 CHEMBL329713
+457 . 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=10 minimum score=0.93 
+#  Using CHEMBL1454880 CHEMBL1514718 CHEMBL1533165 CHEMBL1396333 CHEMBL1314243 CHEMBL1875710 CHEMBL1396337 CHEMBL1354234 CHEMBL1336844 CHEMBL1414621
+458 . 1 32 36 4.48 s1:c2:n:c(-C-N3-C-C-N(-C(-N-c4:c:c:c:c:c:4)=O)-C-C-3):c:c(:n:2:n:c:1-c1:c:c:c:c:c:1)=O
+#   query=CHEMBL1335071 num hits=10 minimum score=0.56 
+#  Using CHEMBL1335071 CHEMBL1546296 CHEMBL609461 CHEMBL1433405 CHEMBL1423700 CHEMBL602580 CHEMBL455211 CHEMBL1258043 CHEMBL1094934 CHEMBL222823
+459 . 1 10 9 0.04 N(-C-C)-C-C-C(-C)-C-C-C
+#   query=CHEMBL365544 num hits=10 minimum score=0.92 
+#  Using CHEMBL365544 CHEMBL194642 CHEMBL371990 CHEMBL196145 CHEMBL194409 CHEMBL194679 CHEMBL424831 CHEMBL199255 CHEMBL382942 CHEMBL197522
+460 . 1 22 24 1.28 N(-C-C-C)-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=10 minimum score=0.87 
+#  Using CHEMBL119330 CHEMBL401425 CHEMBL115955 CHEMBL118458 CHEMBL234879 CHEMBL232787 CHEMBL119115 CHEMBL428372 CHEMBL333292 CHEMBL119451
+461 . 1 23 26 0.65 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=10 minimum score=0.94 
+#  Using CHEMBL510128 CHEMBL508718 CHEMBL475272 CHEMBL516396 CHEMBL456944 CHEMBL475473 CHEMBL500105 CHEMBL446830 CHEMBL502091 CHEMBL507045
+462 . 1 32 33 21.18 O1-C2(-C)-C(-O-C(-C=C(-C)-C)-C-1-2-C(-O)-C(-C(-C)-C)-C(-C)(-C(-O-C(-C)=O)-C)-C(-O-C(-C)=O)-C)=O
+#   query=CHEMBL88612 num hits=10 minimum score=0.68 
+#  Using CHEMBL88612 CHEMBL1877619 CHEMBL1892476 CHEMBL1711260 CHEMBL69631 CHEMBL1892078 CHEMBL1209588 CHEMBL1417522 CHEMBL1871679 CHEMBL1719775
+463 . 1 12 12 0.04 n1:c:c:c:c:c:1-C=C-c(:c):c:c
+#   query=CHEMBL161764 num hits=10 minimum score=0.83 
+#  Using CHEMBL161764 CHEMBL161814 CHEMBL161387 CHEMBL429 CHEMBL1237208 CHEMBL161836 CHEMBL1203711 CHEMBL161630 CHEMBL348767 CHEMBL158867
+464 . 1 17 17 0.08 N(-C-C(-O)-c1:c:c:c(-O):c(-C(-N)=O):c:1)-C(-C)-C
+#   query=CHEMBL1503746 num hits=10 minimum score=0.83 
+#  Using CHEMBL1503746 CHEMBL1319935 CHEMBL1548078 CHEMBL1538089 CHEMBL1482857 CHEMBL1460864 CHEMBL1371589 CHEMBL1571057 CHEMBL1543119 CHEMBL1702512
+465 . 1 24 25 0.25 S(-N(-C-C)-C-C)(-c1:c:c:c:c(-N-S(-c2:c:c:c:c:c:2)(=O)=O):c:1)(=O)=O
+#   query=CHEMBL153131 num hits=10 minimum score=0.39 
+#  Using CHEMBL153131 CHEMBL150429 CHEMBL356663 CHEMBL357731 CHEMBL358698 CHEMBL1391010 CHEMBL1521406 CHEMBL500986 CHEMBL48314 CHEMBL1400649
+466 . 1 7 6 0.01 n(:n):c(-C-C-C):n
+#   query=CHEMBL1415446 num hits=10 minimum score=0.91 
+#  Using CHEMBL1415446 CHEMBL1505101 CHEMBL1412149 CHEMBL1341437 CHEMBL1391726 CHEMBL1425991 CHEMBL1529923 CHEMBL1891346 CHEMBL1563247 CHEMBL1579623
+467 . 1 25 27 0.48 O=C(-N-C)-C-n1:c(:c2:n(-C-C):c:n:c:2:n(-C-c2:c:c:c:c:c:2):c:1=O)=O
+#   query=CHEMBL128519 num hits=10 minimum score=0.91 
+#  Using CHEMBL128519 CHEMBL132381 CHEMBL334977 CHEMBL131584 CHEMBL132327 CHEMBL131055 CHEMBL14827 CHEMBL131486 CHEMBL334343 CHEMBL14406
+468 . 1 15 16 0.12 S1(-C-C(-C)=C(-N2-C(-C-C-1-2)=O)-C(-C)=O)(=O)=O
+#   query=CHEMBL72135 num hits=10 minimum score=0.83 
+#  Using CHEMBL72135 CHEMBL1602966 CHEMBL70572 CHEMBL311908 CHEMBL72392 CHEMBL1492107 CHEMBL1560160 CHEMBL1532421 CHEMBL1326862 CHEMBL311814
+469 . 1 16 17 0.23 O=C(-N-c1:c:c:c:c:c:1)-c1:c:c:c:n:c:1-N
+#   query=CHEMBL1321856 num hits=10 minimum score=0.84 
+#  Using CHEMBL1321856 CHEMBL1391639 CHEMBL1725946 CHEMBL1479129 CHEMBL1594665 CHEMBL1392398 CHEMBL1540335 CHEMBL1482668 CHEMBL1831050 CHEMBL407287
+470 . 1 6 6 0.04 c1:c:c:c:c:c:1
+#   query=CHEMBL295556 num hits=10 minimum score=0.96 
+#  Using CHEMBL295556 CHEMBL298278 CHEMBL90725 CHEMBL45661 CHEMBL49276 CHEMBL54102 CHEMBL300925 CHEMBL50182 CHEMBL86976 CHEMBL301501
+471 . 1 31 33 3.95 Cl-c1:c:c2:n:c(-O):c(-c3:c:c:c:c(-C):c:3):c(-O-C-C-C(-N-C-C)-C-C):c:2:c:c:1-N(-O)=O
+#   query=CHEMBL1379720 num hits=10 minimum score=0.93 
+#  Using CHEMBL1379720 CHEMBL1869004 CHEMBL1876800 CHEMBL1557001 CHEMBL1410296 CHEMBL1545605 CHEMBL1310738 CHEMBL1472383 CHEMBL1323893 CHEMBL1360047
+472 . 1 21 23 0.38 o1:c(:c2:c:n:n(-C-C(-N-C-C)=O):c:2:c2:c:c(-C):c:c:c:1:2)=O
+#   query=CHEMBL1416452 num hits=10 minimum score=0.77 
+#  Using CHEMBL1416452 CHEMBL1524577 CHEMBL1741948 CHEMBL1558358 CHEMBL1358541 CHEMBL1525112 CHEMBL1435702 CHEMBL1515324 CHEMBL1473448 CHEMBL1591170
+473 . 1 12 11 0.06 N(-C)(-C-c(:c:c):c:c)-C-C-C-C
+#   query=CHEMBL395716 num hits=10 minimum score=0.98 
+#  Using CHEMBL395716 CHEMBL243469 CHEMBL394369 CHEMBL244715 CHEMBL244537 CHEMBL243656 CHEMBL395717 CHEMBL244535 CHEMBL244713 CHEMBL429466
+474 . 1 31 35 27.04 s1:c:c:c(-C):c:1-C=C1-O-c2:c:c:c(-O):c(-O-C):c:2-c2:c:c:c3-N-C(-C)(-C)-C=C(-C)-c:3:c-1:2
+#   query=CHEMBL1760616 num hits=10 minimum score=0.78 
+#  Using CHEMBL1760616 CHEMBL1760618 CHEMBL1760615 CHEMBL1760623 CHEMBL1760625 CHEMBL1760007 CHEMBL1760624 CHEMBL1760620 CHEMBL1760619 CHEMBL1760621
+475 . 1 26 28 0.36 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=10 minimum score=0.89 
+#  Using CHEMBL66794 CHEMBL1431187 CHEMBL68305 CHEMBL1342749 CHEMBL63166 CHEMBL440305 CHEMBL68231 CHEMBL66656 CHEMBL67841 CHEMBL67071
+476 . 1 16 16 0.06 n1(-C):c(-C):c(-C(-O-C-C)=O):c(-C):c:1-C(-O)=O
+#   query=CHEMBL430191 num hits=10 minimum score=0.89 
+#  Using CHEMBL430191 CHEMBL243854 CHEMBL390869 CHEMBL430189 CHEMBL179290 CHEMBL174108 CHEMBL457717 CHEMBL390919 CHEMBL243853 CHEMBL457716
+477 . 1 22 24 0.61 N1(-C-C-N(-C)-C)-C(-c2:c:c:c:c3:c:c(-N-C):c:c(-C-1=O):c:3:2)=O
+#   query=CHEMBL1800145 num hits=10 minimum score=0.99 
+#  Using CHEMBL1800145 CHEMBL1090000 CHEMBL1089990 CHEMBL1089991 CHEMBL1089663 CHEMBL1090004 CHEMBL1090002 CHEMBL1800703 CHEMBL1800469 CHEMBL1089997
+478 F -1 -1 -1 30.00 -
+#   query=CHEMBL1505635 num hits=10 minimum score=0.92 
+#  Using CHEMBL1505635 CHEMBL1877771 CHEMBL1302703 CHEMBL1315131 CHEMBL1412750 CHEMBL1439824 CHEMBL1566255 CHEMBL1399133 CHEMBL1518108 CHEMBL1421745
+479 . 1 24 26 0.28 S(-C-c1:n:c2:s:c(-C):c(-C):c:2:c(-O):n:1)-C-C(-N-c1:c:c:c:c:c:1)=O
+#   query=CHEMBL45664 num hits=10 minimum score=0.71 
+#  Using CHEMBL45664 CHEMBL47911 CHEMBL44683 CHEMBL47833 CHEMBL44632 CHEMBL45276 CHEMBL44333 CHEMBL44794 CHEMBL47995 CHEMBL44776
+480 . 1 14 14 0.06 N(-C-C-C)-C(-c1:c:c(-C):c:c:c:1-O)=O
+#   query=CHEMBL56073 num hits=10 minimum score=0.85 
+#  Using CHEMBL56073 CHEMBL55464 CHEMBL102185 CHEMBL317338 CHEMBL54537 CHEMBL321075 CHEMBL273286 CHEMBL100441 CHEMBL101230 CHEMBL123286
+481 . 1 17 16 0.04 N(-C-C-C-C)-C-C-C(-P(-O)(-O)=O)(-P(-O)(-O)=O)-O
+#   query=CHEMBL516778 num hits=10 minimum score=0.89 
+#  Using CHEMBL516778 CHEMBL1475165 CHEMBL1331051 CHEMBL529939 CHEMBL1519940 CHEMBL1309919 CHEMBL1552486 CHEMBL592319 CHEMBL1528529 CHEMBL1361135
+482 . 1 26 29 1.77 S(-N-C-C)(-c1:c:c:c:c(-c2:n:n:c3:n:2:n:c(-C):c2:c:c:c:c:c:2:3):c:1)(=O)=O
+#   query=CHEMBL210068 num hits=10 minimum score=0.93 
+#  Using CHEMBL210068 CHEMBL377879 CHEMBL1277753 CHEMBL378611 CHEMBL213108 CHEMBL568392 CHEMBL520225 CHEMBL487124 CHEMBL487123 CHEMBL584952
+483 . 1 25 27 0.62 F-c1:c:c:c(-n2:c(-C):c(-C-N(-C-C)-C-C):c:c:2-c2:c:c:c:c:c:2):c:c:1
+#   query=CHEMBL258134 num hits=10 minimum score=0.92 
+#  Using CHEMBL258134 CHEMBL256239 CHEMBL273183 CHEMBL402278 CHEMBL256237 CHEMBL404318 CHEMBL272965 CHEMBL258255 CHEMBL257002 CHEMBL272966
+484 . 1 34 36 1.25 Cl-c1:c:c:c:c(-Cl):c:1-C(-N-C(-C-c1:c:c:c(-c2:c(:n(-C):n:c:c:2-c(:c):c:c)=O):c:c:1)-C(-O)=O)=O
+#   query=CHEMBL395255 num hits=10 minimum score=0.90 
+#  Using CHEMBL395255 CHEMBL243234 CHEMBL243235 CHEMBL234954 CHEMBL233478 CHEMBL389800 CHEMBL233479 CHEMBL233690 CHEMBL233480 CHEMBL277753
+485 . 1 19 21 0.27 s1:c:c(-c2:c:c:c:c:c:2):c2:c(-O):c(-C#N):c(:n:c:1:2)=O
+#   query=CHEMBL302982 num hits=10 minimum score=0.87 
+#  Using CHEMBL302982 CHEMBL67579 CHEMBL70998 CHEMBL303956 CHEMBL71520 CHEMBL307122 CHEMBL69783 CHEMBL71130 CHEMBL69784 CHEMBL72824
+486 . 1 17 18 0.23 O-c1:c:c:c(-C):c2:n:c(-C-c(:c):c:c:c):n:c:2:1
+#   query=CHEMBL375134 num hits=10 minimum score=0.89 
+#  Using CHEMBL375134 CHEMBL144769 CHEMBL291860 CHEMBL78672 CHEMBL341779 CHEMBL81219 CHEMBL262310 CHEMBL1793835 CHEMBL315844 CHEMBL396738
+487 . 1 31 31 1.37 O=C(-N-C(-C-C)-C(-N-C-C(-N-C(-C)-C(-N)=O)=O)=O)-C(-N-C(-C-N)=O)-C-c1:c:c:c:c:c:1
+#   query=CHEMBL1437760 num hits=10 minimum score=0.88 
+#  Using CHEMBL1437760 CHEMBL1728650 CHEMBL1542202 CHEMBL1314296 CHEMBL1330395 CHEMBL1357357 CHEMBL1899335 CHEMBL1397872 CHEMBL1698448 CHEMBL1871750
+488 . 1 21 22 0.18 S(-c1:c:c2-O-C-C(-N-c:2:c:c:1-C)=O)(-C-C-C(-N-C)=O)(=O)=O
+#   query=CHEMBL1160431 num hits=10 minimum score=0.93 
+#  Using CHEMBL1160431 CHEMBL1160430 CHEMBL1160448 CHEMBL1160447 CHEMBL1160439 CHEMBL1160444 CHEMBL1160442 CHEMBL1160432 CHEMBL1160436 CHEMBL1160446
+489 . 1 33 35 0.36 P(-O-c1:c:c:c:c:c:1)(-O-c1:c:c:c:c:c:1)(-C(-N-C(-C(-N-C=O)-C)=O)-c1:c:c:c(-C-N):c:c:1)=O
+#   query=CHEMBL87939 num hits=10 minimum score=0.84 
+#  Using CHEMBL87939 CHEMBL314803 CHEMBL85636 CHEMBL82806 CHEMBL83144 CHEMBL87413 CHEMBL540554 CHEMBL85925 CHEMBL315921 CHEMBL87740
+490 . 1 13 14 0.07 N-S(-c1:s:c2:c:c:c:c:c:2:c:1)(=O)=O
+#   query=CHEMBL175818 num hits=10 minimum score=0.95 
+#  Using CHEMBL175818 CHEMBL175298 CHEMBL359641 CHEMBL175645 CHEMBL177609 CHEMBL368827 CHEMBL426782 CHEMBL360840 CHEMBL368620 CHEMBL435099
+491 . 1 28 31 2.04 o1:c:c:c:c:1-c1:n:c2:n:c(-N-C-C3-N(-C-c(:c:c):c:c)-C-C-C-3):n:c(-N):n:2:n:1
+#   query=CHEMBL118731 num hits=10 minimum score=0.78 
+#  Using CHEMBL118731 CHEMBL119994 CHEMBL118683 CHEMBL339653 CHEMBL120374 CHEMBL118129 CHEMBL334190 CHEMBL117161 CHEMBL119573 CHEMBL121362
+492 . 1 21 23 0.30 s1:c:c(-c2:c:c:c:c:c:2):n:c:1-c1:c:c:c(-O-C):c(-O-C):c:1
+#   query=CHEMBL1393050 num hits=10 minimum score=0.82 
+#  Using CHEMBL1393050 CHEMBL383200 CHEMBL1311177 CHEMBL1497503 CHEMBL425775 CHEMBL379923 CHEMBL1086706 CHEMBL1501680 CHEMBL1464748 CHEMBL1363112
+493 . 1 21 23 0.25 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=10 minimum score=0.93 
+#  Using CHEMBL303467 CHEMBL73756 CHEMBL73383 CHEMBL439942 CHEMBL73777 CHEMBL71031 CHEMBL303667 CHEMBL71080 CHEMBL70823 CHEMBL419084
+494 . 1 27 30 0.85 F-c1:c:c:c(-c2:n:c(-O):o:c:2-C-C-N2-C-C-N(-c3:c:c:c:c:c:3)-C-C-2):c:c:1
+#   query=CHEMBL589978 num hits=10 minimum score=0.98 
+#  Using CHEMBL589978 CHEMBL599651 CHEMBL599650 CHEMBL597192 CHEMBL589384 CHEMBL589495 CHEMBL589352 CHEMBL589405 CHEMBL589496 CHEMBL589409
+495 . 1 18 20 0.30 N(-c1:c2:c:c:c:c:c:2:n:c2-C-C-C-C-c:2:1)-C-C-C
+#   query=CHEMBL347155 num hits=10 minimum score=0.59 
+#  Using CHEMBL347155 CHEMBL154482 CHEMBL185436 CHEMBL87260 CHEMBL177553 CHEMBL1809190 CHEMBL138738 CHEMBL1668699 CHEMBL175972 CHEMBL335278
+496 . 1 9 8 0.05 n(:c:c):c(-c(:c):c):n:c
+#   query=CHEMBL1585255 num hits=10 minimum score=0.91 
+#  Using CHEMBL1585255 CHEMBL1527404 CHEMBL1568592 CHEMBL1519653 CHEMBL1323516 CHEMBL1405663 CHEMBL1412979 CHEMBL1560889 CHEMBL1578014 CHEMBL1330130
+497 . 1 22 23 0.23 N(-C)-C(-C-n1:c2:c:c:c:c:c:2:c(:n(-C-c:c:c:c):c:1=O)=O)=O
+#   query=CHEMBL1729924 num hits=10 minimum score=0.74 
+#  Using CHEMBL1729924 CHEMBL1454152 CHEMBL1452100 CHEMBL1888159 CHEMBL1717320 CHEMBL1352662 CHEMBL1361723 CHEMBL1719116 CHEMBL1603082 CHEMBL1901056
+498 . 1 13 13 0.06 N(-C-C-N-C-C)-C(-c1:o:c:c:c:1)=O
+#   query=CHEMBL1570831 num hits=10 minimum score=0.89 
+#  Using CHEMBL1570831 CHEMBL1609063 CHEMBL1506888 CHEMBL1578704 CHEMBL1390548 CHEMBL1548129 CHEMBL1303104 CHEMBL1430880 CHEMBL1307893 CHEMBL1889894
+499 . 1 22 23 0.13 s1:c(-C(-N(-C)-C)=O):c(-C):c(-C#N):c:1-N-C(-c1:c:c:c:c:c:1)=O
+#   query=CHEMBL1532665 num hits=10 minimum score=0.87 
+#  Using CHEMBL1532665 CHEMBL1374085 CHEMBL1414604 CHEMBL1457297 CHEMBL1595698 CHEMBL1523427 CHEMBL259094 CHEMBL555787 CHEMBL259095 CHEMBL1570477
+500 . 1 15 16 0.16 N1(-C)-C-c2:c:c(-O-C):c(-O-C):c:c:2-C-C-1
+#   query=CHEMBL1087754 num hits=10 minimum score=0.79 
+#  Using CHEMBL1087754 CHEMBL1088431 CHEMBL1081373 CHEMBL90593 CHEMBL1703081 CHEMBL1865953 CHEMBL1076481 CHEMBL389341 CHEMBL1082098 CHEMBL253363
+501 . 1 21 21 2.25 O-C1-C-C-C(-C)-C(-C-1)=C-C-C(-C-C-C)-C-C-C-C(-C)-C=O
+#   query=CHEMBL1500667 num hits=10 minimum score=0.69 
+#  Using CHEMBL1500667 CHEMBL1527681 CHEMBL1321629 CHEMBL1328781 CHEMBL1519497 CHEMBL1214522 CHEMBL1432828 CHEMBL1214572 CHEMBL1508143 CHEMBL1214465
+502 . 1 14 14 0.06 O=C(-N-c(:c:c):c:c)-c1:c:c:c:c:c:1
+#   query=CHEMBL452934 num hits=10 minimum score=0.97 
+#  Using CHEMBL452934 CHEMBL507664 CHEMBL505867 CHEMBL500443 CHEMBL525750 CHEMBL499957 CHEMBL525398 CHEMBL230108 CHEMBL399048 CHEMBL409556
+503 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
+504 . 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=10 minimum score=0.83 
+#  Using CHEMBL1569003 CHEMBL1380089 CHEMBL1711253 CHEMBL1399509 CHEMBL1573851 CHEMBL1344831 CHEMBL1545459 CHEMBL1576585 CHEMBL1568595 CHEMBL1493909
+505 . 1 22 24 0.38 O=C(-N-c1:c:c:c:c:c:1-N1-C-C-N(-C)-C-C-1)-c1:c:c:c:c:c:1
+#   query=CHEMBL1490618 num hits=10 minimum score=0.79 
+#  Using CHEMBL1490618 CHEMBL1543679 CHEMBL1580444 CHEMBL1576368 CHEMBL1479238 CHEMBL1305443 CHEMBL1306632 CHEMBL1477150 CHEMBL1893787 CHEMBL331714
+506 . 1 6 6 0.04 c1:c:c:c:c:c:1
+#   query=CHEMBL1585035 num hits=10 minimum score=0.77 
+#  Using CHEMBL1585035 CHEMBL1440841 CHEMBL1574184 CHEMBL1486905 CHEMBL1364258 CHEMBL1605761 CHEMBL1450891 CHEMBL1902659 CHEMBL1520660 CHEMBL1369274
+507 . 1 20 21 0.10 S(-N-c1:n:c:c:c:n:1)(-c1:c:c:c(-N-C(-C)=O):c:c:1)(=O)=O
+#   query=CHEMBL588571 num hits=10 minimum score=0.93 
+#  Using CHEMBL588571 CHEMBL598684 CHEMBL578897 CHEMBL585398 CHEMBL585618 CHEMBL581695 CHEMBL603000 CHEMBL600522 CHEMBL585781 CHEMBL532481
+508 . 1 26 28 0.71 O=C(-N(-C-C-C)-C(-C)-c1:n:c2:c:c:c:c:c:2:c(:n:1-c1:c:c:c:c:c:1)=O)-C
+#   query=CHEMBL1213899 num hits=10 minimum score=0.94 
+#  Using CHEMBL1213899 CHEMBL1213893 CHEMBL1213897 CHEMBL1213895 CHEMBL1213898 CHEMBL1213894 CHEMBL1213892 CHEMBL1213896 CHEMBL365159 CHEMBL1213891
+509 . 1 25 28 1.24 Br-c1:c:c2-O-C-O-c:2:c:c:1-S-c1:n:c2:c(-N):n:c:n:c:2:n:1-C-C-C-C
+#   query=CHEMBL1540936 num hits=10 minimum score=0.87 
+#  Using CHEMBL1540936 CHEMBL1460179 CHEMBL170399 CHEMBL367962 CHEMBL1310008 CHEMBL172529 CHEMBL609744 CHEMBL173874 CHEMBL368600 CHEMBL1868687
+510 . 1 7 7 0.04 n1:c:c:c(-C):c:1-C
+#   query=CHEMBL1080781 num hits=10 minimum score=0.73 
+#  Using CHEMBL1080781 CHEMBL1079352 CHEMBL1080605 CHEMBL1080606 CHEMBL1080785 CHEMBL1080780 CHEMBL1080607 CHEMBL1080602 CHEMBL1081694 CHEMBL1078120
+511 . 1 14 14 0.03 s1:c:c:c:c:1-C-C(-N)-C(-N-C-C#N)=O
+#   query=CHEMBL427795 num hits=10 minimum score=0.87 
+#  Using CHEMBL427795 CHEMBL389469 CHEMBL430079 CHEMBL228284 CHEMBL431801 CHEMBL384720 CHEMBL502093 CHEMBL312998 CHEMBL316038 CHEMBL88537
+512 . 1 46 48 2.31 O=C(-N-C(-C-c1:c2:c:c:c:c:c:2:n:c:1)-C(-N)=O)-C(-N-C(-C(-N-C(-C(-N-C(-C)=O)-C-C)=O)-C-c1:c:c:c:c:c:1)=O)-C-C-C-N-C(-N)=N
+#   query=CHEMBL1893097 num hits=10 minimum score=0.96 
+#  Using CHEMBL1893097 CHEMBL1541659 CHEMBL1702272 CHEMBL1870488 CHEMBL1602082 CHEMBL1503011 CHEMBL1351504 CHEMBL1427562 CHEMBL1562492 CHEMBL1361405
+513 . 1 26 28 0.83 O1-N=C(-c2:c:c:c:c(-N-C(-C)=O):c:2)-C-C2-1-C-C(-N(-C(-C-C)=O)-C-2)-C(-N)=O
+#   query=CHEMBL491062 num hits=10 minimum score=0.94 
+#  Using CHEMBL491062 CHEMBL489434 CHEMBL490432 CHEMBL197752 CHEMBL490050 CHEMBL370227 CHEMBL197965 CHEMBL199150 CHEMBL524147 CHEMBL197751
+514 . 1 27 28 0.22 Cl-c1:c:c(-C(-O-C-C-N2-C-C-C(-N-C(-C-C-C)=O)-C-C-2)=O):c(-O-C):c:c:1-N
+#   query=CHEMBL556791 num hits=10 minimum score=0.62 
+#  Using CHEMBL556791 CHEMBL1627471 CHEMBL1627892 CHEMBL1627894 CHEMBL1627876 CHEMBL1627887 CHEMBL1628089 CHEMBL1627473 CHEMBL1627883 CHEMBL98505
+515 . 1 12 12 0.13 O-C(-C-C)-C(-C)-c1:c:c:c:c:c:1
+#   query=CHEMBL1214682 num hits=10 minimum score=0.75 
+#  Using CHEMBL1214682 CHEMBL1214751 CHEMBL1214964 CHEMBL1214899 CHEMBL1214965 CHEMBL1214898 CHEMBL1214752 CHEMBL1214753 CHEMBL1214963 CHEMBL1214835
+516 . 1 28 30 0.28 N1(-C-C-C-C-C-C-C-C-C-C-O-c2:c:c:c:c:c:2)-C(-c2:c:c:c:c:c:2-C-1=O)=O
+#   query=CHEMBL63405 num hits=10 minimum score=0.85 
+#  Using CHEMBL63405 CHEMBL1790492 CHEMBL519386 CHEMBL374065 CHEMBL488628 CHEMBL1161978 CHEMBL268814 CHEMBL409046 CHEMBL413230 CHEMBL385985
+517 . 1 8 7 0.07 N(-C)-C(-C)-C-C-C-C
+#   query=CHEMBL384668 num hits=10 minimum score=0.45 
+#  Using CHEMBL384668 CHEMBL223251 CHEMBL225517 CHEMBL223526 CHEMBL1604894 CHEMBL222929 CHEMBL224827 CHEMBL1605613 CHEMBL353312 CHEMBL367395
+518 . 1 9 8 0.02 s(:c(-C):c):c(-N-C-C):c
+#   query=CHEMBL1861993 num hits=10 minimum score=0.93 
+#  Using CHEMBL1861993 CHEMBL1862206 CHEMBL1862494 CHEMBL1859888 CHEMBL1861373 CHEMBL1862642 CHEMBL1862688 CHEMBL1862074 CHEMBL1859000 CHEMBL1857891
+519 . 1 20 21 0.19 F-c1:c:c:c:c:c:1-O-c1:n:c:c:c:c:1-C(-N-C-C)=N-O
+#   query=CHEMBL92052 num hits=10 minimum score=0.66 
+#  Using CHEMBL92052 CHEMBL1731042 CHEMBL1299465 CHEMBL552469 CHEMBL1865556 CHEMBL454959 CHEMBL456633 CHEMBL1873149 CHEMBL1500983 CHEMBL456632
+520 . 1 11 11 0.04 N(-C=O)-c1:c:c:c:c(-O-C):c:1
+#   query=CHEMBL582244 num hits=10 minimum score=0.81 
+#  Using CHEMBL582244 CHEMBL565919 CHEMBL560295 CHEMBL559762 CHEMBL573226 CHEMBL576823 CHEMBL567203 CHEMBL576200 CHEMBL565486 CHEMBL577709
+521 . 1 17 18 0.14 s1:c:c(-c(:c:c):c:c):n:c:1-N-c1:c:c:c:c:c:1
+#   query=CHEMBL1448464 num hits=10 minimum score=0.95 
+#  Using CHEMBL1448464 CHEMBL1396311 CHEMBL1356955 CHEMBL1371142 CHEMBL1399961 CHEMBL1404326 CHEMBL1596239 CHEMBL1481590 CHEMBL1533309 CHEMBL1506689
+522 . 1 25 27 0.36 O(-c1:c:c:c:c:c:1)-C-C(-O)-C-n1:c2:c(:n(-C):c(:n(-C):c:2:n:c:1-N)=O)=O
+#   query=CHEMBL592032 num hits=10 minimum score=0.85 
+#  Using CHEMBL592032 CHEMBL601083 CHEMBL589152 CHEMBL594460 CHEMBL583398 CHEMBL593767 CHEMBL592279 CHEMBL592039 CHEMBL601517 CHEMBL592040
+523 . 1 18 18 0.14 O=C-C(-c1:c:c:c(-C#N):c:c:1-C#N)=C(-N-C)-N-C
+#   query=CHEMBL404273 num hits=10 minimum score=0.62 
+#  Using CHEMBL404273 CHEMBL1304786 CHEMBL1834385 CHEMBL1077458 CHEMBL504667 CHEMBL273008 CHEMBL272978 CHEMBL1078166 CHEMBL1209595 CHEMBL1241933
+524 . 1 12 13 0.06 n1:c:n:c:c:c:1-c1:c:c:c:c:c:1
+#   query=CHEMBL131225 num hits=10 minimum score=0.93 
+#  Using CHEMBL131225 CHEMBL131123 CHEMBL132286 CHEMBL339814 CHEMBL130917 CHEMBL130709 CHEMBL130618 CHEMBL130619 CHEMBL130566 CHEMBL132050
+525 . 1 23 25 0.56 O=c1:n(-C-C-n2:c:c:n:c:2):n:c(-c(:c:c):c:c):c2:c:c:c:c:c:2:1
+#   query=CHEMBL1333150 num hits=10 minimum score=0.82 
+#  Using CHEMBL1333150 CHEMBL1386001 CHEMBL138145 CHEMBL141465 CHEMBL138405 CHEMBL1327779 CHEMBL335150 CHEMBL1905190 CHEMBL1412808 CHEMBL1318602
+526 . 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=10 minimum score=0.93 
+#  Using CHEMBL572707 CHEMBL572941 CHEMBL260805 CHEMBL447014 CHEMBL451435 CHEMBL1689265 CHEMBL446592 CHEMBL1689264 CHEMBL1159501 CHEMBL454341
+527 . 1 25 27 0.51 O(-c1:c:c2:o:c(-c3:c:c:c(-O):c:c:3):c(-O-C):c(:c:2:c(-O):c:1)=O)-C-C-O
+#   query=CHEMBL270490 num hits=10 minimum score=0.93 
+#  Using CHEMBL270490 CHEMBL272233 CHEMBL271990 CHEMBL272454 CHEMBL394765 CHEMBL403989 CHEMBL400402 CHEMBL403990 CHEMBL268825 CHEMBL271143
+528 . 1 33 37 7.87 Cl-c1:c:c:c:c:c:1-c1:c:c2:n:n:c(-N-c3:c:c:c(-O-C-C-N4-C-C-C-C-4):c:c:3):n:c:2:c(-C):c:1
+#   query=CHEMBL1652182 num hits=10 minimum score=0.77 
+#  Using CHEMBL1652182 CHEMBL512402 CHEMBL1652181 CHEMBL462842 CHEMBL463625 CHEMBL463426 CHEMBL450408 CHEMBL1652180 CHEMBL446499 CHEMBL1516217
+529 . 1 18 20 0.26 O=C(-n1:n:c:c2:c:c:c:c:c:1:2)-N-c1:c:c:c:c:c:1
+#   query=CHEMBL559308 num hits=10 minimum score=0.84 
+#  Using CHEMBL559308 CHEMBL549987 CHEMBL1645442 CHEMBL550524 CHEMBL561271 CHEMBL559800 CHEMBL540433 CHEMBL1645450 CHEMBL488856 CHEMBL1758
+530 . 1 21 22 0.23 O(-C)-c1:c:c2:c:c:c:n:c:2:c(-N-C(-C)-C-C-C-N-C=O):c:1
+#   query=CHEMBL499036 num hits=10 minimum score=0.96 
+#  Using CHEMBL62745 CHEMBL499036 CHEMBL497718 CHEMBL497450 CHEMBL65290 CHEMBL456643 CHEMBL302595 CHEMBL66311 CHEMBL449162 CHEMBL448187
+531 . 1 27 29 1.54 N(-C(-C(-O)-C1(-O-C)-O-C(-C)-C-C(-C-1)=C)=O)-C1-O-C-O-C2-C(-O)-C-C(-O-C-2-1)-C
+#   query=CHEMBL209253 num hits=10 minimum score=0.94 
+#  Using CHEMBL209253 CHEMBL379817 CHEMBL210204 CHEMBL592933 CHEMBL592966 CHEMBL593182 CHEMBL596200 CHEMBL1796863 CHEMBL596189 CHEMBL426326
+532 F -1 -1 -1 30.00 -
+#   query=CHEMBL1581160 num hits=10 minimum score=0.73 
+#  Using CHEMBL1581160 CHEMBL1413211 CHEMBL1543633 CHEMBL1530734 CHEMBL1377612 CHEMBL1566043 CHEMBL1596833 CHEMBL1334814 CHEMBL1499461 CHEMBL1318761
+533 . 1 14 15 0.09 O=C-N1-C-C-N(-c2:c:c:c:c:c:2)-C-C-1
+#   query=CHEMBL530285 num hits=10 minimum score=0.98 
+#  Using CHEMBL530285 CHEMBL548518 CHEMBL1783656 CHEMBL534830 CHEMBL1782492 CHEMBL1783660 CHEMBL1783662 CHEMBL1783664 CHEMBL1783665 CHEMBL1783661
+534 . 1 30 33 16.15 N(-C)(-C)-C1-C2-C-C3-C-c4:c:c:c:c(-O):c:4-C(-C-3=C(-O)-C-2(-O)-C(-C(-C(-N)=O)=C-1-O)=O)=O
+#   query=CHEMBL442857 num hits=10 minimum score=0.48 
+#  Using CHEMBL442857 CHEMBL1651882 CHEMBL155413 CHEMBL11722 CHEMBL296778 CHEMBL29757 CHEMBL1231652 CHEMBL495224 CHEMBL1229080 CHEMBL55612
+535 . 1 7 6 0.01 N-C(-C-C)-C(-O)=O
+#   query=CHEMBL570696 num hits=10 minimum score=0.88 
+#  Using CHEMBL570696 CHEMBL572040 CHEMBL571566 CHEMBL572227 CHEMBL571798 CHEMBL572250 CHEMBL571351 CHEMBL572226 CHEMBL576481 CHEMBL572039
+536 . 1 33 36 7.65 F-c1:c:c(-F):c(-O-c2:c:c:c:c(-c3:c:c:c:c(-C-N):c:3):c:2):n:c:1-O-c1:c:c:c:c:c:1-C(-O)=O
+#   query=CHEMBL1887382 num hits=10 minimum score=0.83 
+#  Using CHEMBL1887382 CHEMBL1412608 CHEMBL1483174 CHEMBL1877740 CHEMBL1489537 CHEMBL1309133 CHEMBL1467502 CHEMBL1557992 CHEMBL1447056 CHEMBL1428356
+537 . 1 20 21 0.26 N1(-C-C-N-C(-C-1-C-C(-O-C)=O)=O)-C(-c1:c:c:c:c:c:1)=O
+#   query=CHEMBL1834725 num hits=10 minimum score=0.96 
+#  Using CHEMBL1834725 CHEMBL1834729 CHEMBL1834664 CHEMBL1834727 CHEMBL1834726 CHEMBL1834722 CHEMBL1834728 CHEMBL1834724 CHEMBL1834730 CHEMBL1834723
+538 . 1 25 28 0.88 [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=10 minimum score=0.75 
+#  Using CHEMBL282327 CHEMBL282998 CHEMBL287273 CHEMBL444036 CHEMBL29703 CHEMBL302333 CHEMBL286564 CHEMBL121856 CHEMBL162275 CHEMBL416217
+539 . 1 23 24 0.30 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=10 minimum score=0.85 
+#  Using CHEMBL531245 CHEMBL530009 CHEMBL534615 CHEMBL548344 CHEMBL536828 CHEMBL530232 CHEMBL546645 CHEMBL580889 CHEMBL526404 CHEMBL529497
+540 . 1 33 35 1.54 O=C(-N-C1-C-C-C(-C-C-N2-C-C-c3:c:c:c(-C#N):c:c:3-C-C-2)-C-C-1)-C=C-c(:c):c:c:c:c:c
+#   query=CHEMBL417820 num hits=10 minimum score=0.93 
+#  Using CHEMBL417820 CHEMBL18093 CHEMBL17528 CHEMBL17778 CHEMBL418552 CHEMBL18000 CHEMBL277826 CHEMBL18141 CHEMBL17392 CHEMBL17719
+541 . 1 23 25 0.56 n1(-C-c2:c:c:c:c:c:2):c2:c:c:c:c:c:2:n:c:1-C-C(-C)-C-C(-O)=O
+#   query=CHEMBL1271155 num hits=10 minimum score=0.93 
+#  Using CHEMBL1271155 CHEMBL182517 CHEMBL561048 CHEMBL479131 CHEMBL455102 CHEMBL564362 CHEMBL556682 CHEMBL220418 CHEMBL562301 CHEMBL458480
+542 . 1 19 21 0.41 O1-c2:c:c(-O):c:c:c:2-C(-C(-O)-C-1-c1:c:c:c:c:c:1)=O
+#   query=CHEMBL1836893 num hits=10 minimum score=0.97 
+#  Using CHEMBL1836893 CHEMBL1836885 CHEMBL1836883 CHEMBL1836890 CHEMBL1836891 CHEMBL1836892 CHEMBL1836886 CHEMBL1836887 CHEMBL1836879 CHEMBL1836889
+543 . 1 28 30 1.30 O=c1:n:c2:c(-N):n:c(-C(-F)(-F)-F):c:c:2:n:1-C-c1:c:c:c(-N-C-C-N(-C)-C):n:c:1
+#   query=CHEMBL589940 num hits=10 minimum score=0.71 
+#  Using CHEMBL589940 CHEMBL1442742 CHEMBL530900 CHEMBL1363275 CHEMBL546341 CHEMBL530309 CHEMBL591153 CHEMBL421903 CHEMBL580546 CHEMBL1503387
+544 . 1 21 20 0.11 S=C(-N-c(:c):c:c:c)-N-C(-N-C(-c:c:c:c)=O)-C(-Cl)(-Cl)-Cl
+#   query=CHEMBL222006 num hits=10 minimum score=0.87 
+#  Using CHEMBL222006 CHEMBL221287 CHEMBL218171 CHEMBL415656 CHEMBL221735 CHEMBL220902 CHEMBL221863 CHEMBL374662 CHEMBL221448 CHEMBL221862
+545 . 1 27 31 4.77 O=c1:n:c2:c:c:c:c:c:2:c:c:1-c1:n:c2:c:c:c(-C-N3-C-C-C-C-C-3):c:c:2:c:1
+#   query=CHEMBL1332380 num hits=10 minimum score=0.76 
+#  Using CHEMBL1332380 CHEMBL1897845 CHEMBL1322825 CHEMBL1387621 CHEMBL1379811 CHEMBL1300321 CHEMBL1442336 CHEMBL1503196 CHEMBL1709061 CHEMBL1722146
+546 . 1 16 18 0.27 O-C1(-c2:c:c:c:n:c:2)-C-C2-N(-C)-C(-C-C-2)-C-1
+#   query=CHEMBL1881076 num hits=10 minimum score=0.94 
+#  Using CHEMBL1881076 CHEMBL1349754 CHEMBL1327372 CHEMBL1890945 CHEMBL1340903 CHEMBL1348286 CHEMBL1367561 CHEMBL1488224 CHEMBL1468033 CHEMBL1472650
+547 . 1 31 34 3.67 O=C(-N(-c1:c:c:c:c:c:1)-C(-c1:c:c:c:c:c:1)-C(-N-C-C)=O)-C-n1:n:n:c2:c:c:c:c:c:1:2
+#   query=CHEMBL269539 num hits=10 minimum score=0.90 
+#  Using CHEMBL269539 CHEMBL268226 CHEMBL8308 CHEMBL266959 CHEMBL8509 CHEMBL8437 CHEMBL7947 CHEMBL268655 CHEMBL262447 CHEMBL269611
+548 . 1 23 24 0.32 S(-N-C1-C-C-N(-C-c2:n:c(-c:c:2):c)-C-1=O)(-c(:s:c:c:c):c)(=O)=O
+#   query=CHEMBL537627 num hits=10 minimum score=0.91 
+#  Using CHEMBL537627 CHEMBL536720 CHEMBL558809 CHEMBL556602 CHEMBL556776 CHEMBL541889 CHEMBL161868 CHEMBL351012 CHEMBL558377 CHEMBL539844
+549 . 1 19 21 0.21 s1:n(-c2:c:c:c:c:c:2):c(-c2:c:c:c:c:c:2):n:c:1=N-C
+#   query=CHEMBL1429147 num hits=10 minimum score=0.80 
+#  Using CHEMBL1429147 CHEMBL1894121 CHEMBL1718214 CHEMBL1441590 CHEMBL1320886 CHEMBL1478249 CHEMBL1585409 CHEMBL1506511 CHEMBL1321582 CHEMBL1711684
+550 . 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=10 minimum score=0.86 
+#  Using CHEMBL249944 CHEMBL401111 CHEMBL399287 CHEMBL249140 CHEMBL442802 CHEMBL400471 CHEMBL248744 CHEMBL401112 CHEMBL249530 CHEMBL400765
+551 . 1 21 23 0.35 N(-c1:n2:n:c:c:c:2:n:c(-c2:c:c:c:c:c:2):c:1)-C-c(:c):c:c
+#   query=CHEMBL606731 num hits=10 minimum score=0.93 
+#  Using CHEMBL606731 CHEMBL606786 CHEMBL606787 CHEMBL606945 CHEMBL607007 CHEMBL606839 CHEMBL606729 CHEMBL606788 CHEMBL606789 CHEMBL606894
+552 . 1 21 24 1.48 N1(-C)-C(-C)-C2-c3:c:c(-O):c:c:c:3-C-C-1-C1-C-C=C(-O)-C=C-2-1
+#   query=CHEMBL1307747 num hits=10 minimum score=0.73 
+#  Using CHEMBL1307747 CHEMBL1338628 CHEMBL1505765 CHEMBL1707815 CHEMBL1333955 CHEMBL1721070 CHEMBL1724103 CHEMBL1741650 CHEMBL1519743 CHEMBL1493158
+553 . 1 11 11 0.03 n1:c:c:c:c:c:1-C(-O-C-C)=O
+#   query=CHEMBL78865 num hits=10 minimum score=0.61 
+#  Using CHEMBL78865 CHEMBL1269625 CHEMBL44966 CHEMBL351791 CHEMBL1724177 CHEMBL47749 CHEMBL156591 CHEMBL250595 CHEMBL276649 CHEMBL465383
+554 . 1 8 7 0.03 O(-C(-C)=O)-C(-C)-C-C
+#   query=CHEMBL1458545 num hits=10 minimum score=0.93 
+#  Using CHEMBL1458545 CHEMBL1580074 CHEMBL1429174 CHEMBL1700514 CHEMBL1492112 CHEMBL1475528 CHEMBL1426515 CHEMBL1313131 CHEMBL1439898 CHEMBL1419665
+555 . 1 17 19 0.26 s1:c2:n:c:n:c(-N-C):c:2:c:c:1-c1:c:c:c:c:c:1
+#   query=CHEMBL1094781 num hits=10 minimum score=0.74 
+#  Using CHEMBL1094781 CHEMBL1096069 CHEMBL1094780 CHEMBL1097008 CHEMBL1094779 CHEMBL1096067 CHEMBL1097712 CHEMBL1095751 CHEMBL1096695 CHEMBL1096021
+556 . 1 16 15 0.02 O(-C=C-C(-O-C)=O)-C(-C#C-C(-O)=O)-C-C-C
+#   query=CHEMBL326858 num hits=10 minimum score=0.73 
+#  Using CHEMBL326858 CHEMBL322729 CHEMBL324431 CHEMBL108933 CHEMBL323270 CHEMBL432779 CHEMBL109168 CHEMBL321215 CHEMBL1169523 CHEMBL164361
+557 . 1 12 12 0.06 O=C(-N-C-C)-C1-N(-C=N)-C-C-C-1
+#   query=CHEMBL1277506 num hits=10 minimum score=0.89 
+#  Using CHEMBL1277506 CHEMBL1277504 CHEMBL1277413 CHEMBL1277321 CHEMBL1277414 CHEMBL1277322 CHEMBL1277599 CHEMBL1277600 CHEMBL1277598 CHEMBL1277505
+558 . 1 22 22 0.17 S=C(-N-C1-O-C(-C-C)-C(-O)-C(-O)-C-1-O)-N-N=C-c(:c:c):c:c
+#   query=CHEMBL1335683 num hits=10 minimum score=0.70 
+#  Using CHEMBL1335683 CHEMBL1339764 CHEMBL1595915 CHEMBL1468303 CHEMBL206256 CHEMBL206416 CHEMBL207266 CHEMBL206842 CHEMBL207265 CHEMBL377027
+559 . 1 13 14 0.08 O-c1:n:c2:c:c:c:c:c:2:n:c:1-C-N
+#   query=CHEMBL1257467 num hits=10 minimum score=0.98 
+#  Using CHEMBL1257467 CHEMBL1258404 CHEMBL1258508 CHEMBL1258860 CHEMBL1257243 CHEMBL1258510 CHEMBL1257468 CHEMBL1258631 CHEMBL1257363 CHEMBL1587398
+560 . 1 26 29 1.79 S(-C)-c1:n:c2-O-C(-N(-C(-C)=O)-c3:c:c:c:c:c:3-c:2:n:n:1)-c1:c:c:c:c:c:1
+#   query=CHEMBL450208 num hits=10 minimum score=0.94 
+#  Using CHEMBL450208 CHEMBL355505 CHEMBL519779 CHEMBL481995 CHEMBL517530 CHEMBL517544 CHEMBL479636 CHEMBL479267 CHEMBL480057 CHEMBL480630
+561 . 1 24 26 0.41 N(-c1:c:c:c:c:c:1)-c1:c2:c:c(-O-C):c(-O-C):c:c:2:n:c:c:1-C(-N)=O
+#   query=CHEMBL322008 num hits=10 minimum score=0.92 
+#  Using CHEMBL322008 CHEMBL1183872 CHEMBL316548 CHEMBL409886 CHEMBL1185366 CHEMBL105003 CHEMBL104672 CHEMBL104855 CHEMBL104619 CHEMBL538349
+562 . 1 19 21 0.25 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=10 minimum score=0.95 
+#  Using CHEMBL479058 CHEMBL477817 CHEMBL476149 CHEMBL475918 CHEMBL477404 CHEMBL477405 CHEMBL477173 CHEMBL513913 CHEMBL517677 CHEMBL477818
+563 . 1 27 30 0.87 s1:c2:n:c:c(-C#N):c(-N-c3:c:c:c4:n:c:c:c:4:c:3):c:2:c:c:1-C=C-C-N(-C)-C
+#   query=CHEMBL264911 num hits=10 minimum score=0.90 
+#  Using CHEMBL264911 CHEMBL504125 CHEMBL1802363 CHEMBL1802362 CHEMBL225583 CHEMBL450165 CHEMBL503792 CHEMBL507125 CHEMBL375273 CHEMBL447123
+564 . 1 37 36 0.65 O=C(-N-C(-C-C)-C(-N-C(-C-C)-C(-N-C(-C-C-C)-C(-N-C-C=O)=O)=O)=O)-C(-N-C(-C(-N)-C-C-C)=O)-C-C-C
+#   query=CHEMBL1791382 num hits=10 minimum score=0.93 
+#  Using CHEMBL1791382 CHEMBL1791381 CHEMBL434556 CHEMBL1791379 CHEMBL219860 CHEMBL1791380 CHEMBL427239 CHEMBL399971 CHEMBL429839 CHEMBL413478
+565 F -1 -1 -1 30.00 -
+#   query=CHEMBL1178375 num hits=10 minimum score=0.59 
+#  Using CHEMBL1178375 CHEMBL24277 CHEMBL278133 CHEMBL1178357 CHEMBL23131 CHEMBL109700 CHEMBL23070 CHEMBL23268 CHEMBL22761 CHEMBL281399
+566 . 1 15 15 0.03 N(-C-C(-O)-C-O-c1:c:c:c:c:c:1)-C-C-N
+#   query=CHEMBL1538704 num hits=10 minimum score=0.79 
+#  Using CHEMBL1538704 CHEMBL1864193 CHEMBL1590074 CHEMBL1884933 CHEMBL1870523 CHEMBL1883994 CHEMBL1483397 CHEMBL1553650 CHEMBL1727545 CHEMBL1330433
+567 . 1 19 19 0.06 S(-N(-C)-C)(-N(-c1:c:c:c:c:c:1)-C-C(-N-C-C)=O)(=O)=O
+#   query=CHEMBL1762143 num hits=10 minimum score=0.89 
+#  Using CHEMBL1762143 CHEMBL1762304 CHEMBL1762305 CHEMBL1762144 CHEMBL1762303 CHEMBL1762306 CHEMBL78535 CHEMBL106098 CHEMBL343826 CHEMBL107999
+568 . 1 18 19 0.19 O(-N=C(-c1:c:c:c:c:c:1)-C1-C-C-N(-C-C)-C-C-1)-C
+#   query=CHEMBL168721 num hits=10 minimum score=0.89 
+#  Using CHEMBL168721 CHEMBL1790532 CHEMBL45769 CHEMBL611905 CHEMBL222542 CHEMBL42814 CHEMBL1791040 CHEMBL538639 CHEMBL40252 CHEMBL383380
+569 . 1 16 18 0.26 O1-C-C-C(-O)-C-1-n1:c:n:c2:c(-N):n:c:n:c:1:2
+#   query=CHEMBL46102 num hits=10 minimum score=0.77 
+#  Using CHEMBL46102 CHEMBL145637 CHEMBL81506 CHEMBL353792 CHEMBL82599 CHEMBL311206 CHEMBL78519 CHEMBL79974 CHEMBL82654 CHEMBL348895
+570 . 1 18 19 0.07 O(-c1:c:c:c:c(-C-N2-C-C-C-C-C-2):c:1)-C-C-C-N
+#   query=CHEMBL597304 num hits=10 minimum score=1.00 
+#  Using CHEMBL597914 CHEMBL597304 CHEMBL592153 CHEMBL597708 CHEMBL598520 CHEMBL600381 CHEMBL601625 CHEMBL605337 CHEMBL597303 CHEMBL611681
+571 . 1 29 31 0.39 N(-C-C-C-C-C-C)-C(-C-O-c1:c:c2:o:c(-c3:c:c:c:c:c:3):c:c(:c:2:c(-O):c:1)=O)=O
+#   query=CHEMBL44186 num hits=10 minimum score=0.94 
+#  Using CHEMBL44186 CHEMBL42249 CHEMBL287728 CHEMBL42243 CHEMBL42733 CHEMBL41316 CHEMBL295386 CHEMBL296863 CHEMBL42645 CHEMBL289492
+572 . 1 24 26 0.70 Cl-c1:c:c:c:c:c:1-C(-c1:c2-C-C-N(-C-C)-C-c:2:s:c:1-N-C-C-C)=O
+#   query=CHEMBL22189 num hits=10 minimum score=0.77 
+#  Using CHEMBL22189 CHEMBL279896 CHEMBL22898 CHEMBL165158 CHEMBL21839 CHEMBL21305 CHEMBL422219 CHEMBL162663 CHEMBL161991 CHEMBL351065
+573 . 1 22 23 0.25 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=10 minimum score=0.64 
+#  Using CHEMBL1484659 CHEMBL1439311 CHEMBL1383071 CHEMBL1573749 CHEMBL1548707 CHEMBL1377413 CHEMBL105616 CHEMBL1430374 CHEMBL1404674 CHEMBL1172261
+574 . 1 11 11 0.03 O-c1:c:c:c:c:c:1-C=N-N-C
+#   query=CHEMBL488057 num hits=10 minimum score=0.91 
+#  Using CHEMBL488057 CHEMBL500279 CHEMBL510671 CHEMBL470120 CHEMBL470297 CHEMBL471168 CHEMBL470296 CHEMBL470121 CHEMBL451515 CHEMBL467048
+575 . 1 19 21 0.25 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=10 minimum score=0.98 
+#  Using CHEMBL1173061 CHEMBL1170276 CHEMBL1473253 CHEMBL1173570 CHEMBL1597945 CHEMBL1173431 CHEMBL1363918 CHEMBL1515146 CHEMBL1170890 CHEMBL1173004
+576 . 1 30 34 4.87 S(-c1:c:c:c:c:c:1)(-c1:n:n:n2:c3:c:c:s:c:3:c(-N-C-C-c3:c:c:c:c:c:3):n:c:2:1)(=O)=O
+#   query=CHEMBL1092997 num hits=10 minimum score=0.90 
+#  Using CHEMBL1092997 CHEMBL1091839 CHEMBL1092998 CHEMBL1091113 CHEMBL1090766 CHEMBL1091114 CHEMBL1093415 CHEMBL1090091 CHEMBL1091511 CHEMBL1093414
+577 . 1 22 23 0.18 S1-C(-C(-N(-N-C(-c2:c:c:c:c:c:2)=O)-C-1=S)=O)=C-c(:c):c:c:c
+#   query=CHEMBL283777 num hits=10 minimum score=0.94 
+#  Using CHEMBL283777 CHEMBL21660 CHEMBL21187 CHEMBL21113 CHEMBL279004 CHEMBL21559 CHEMBL20882 CHEMBL21948 CHEMBL283538 CHEMBL20406
+578 . 1 30 32 0.41 S(-N(-C-c1:c:c:c:c:c:1)-C(-C-c1:s:c:c:c:1)-C(-N-O)=O)(-c1:c:c:c(-O-C):c:c:1)(=O)=O
+#   query=CHEMBL1355639 num hits=10 minimum score=0.87 
+#  Using CHEMBL1355639 CHEMBL1336653 CHEMBL1512829 CHEMBL1344037 CHEMBL1736853 CHEMBL1611757 CHEMBL1709863 CHEMBL1875648 CHEMBL1721001 CHEMBL1613423
+579 . 1 22 23 0.28 N1(-C-C(-N-c2:c:c:c:c:c:2-O-C)=O)-C(-C(-N-C-1=O)-C-C-C)=O
+#   query=CHEMBL120895 num hits=10 minimum score=0.85 
+#  Using CHEMBL120895 CHEMBL123441 CHEMBL121215 CHEMBL421427 CHEMBL331104 CHEMBL123467 CHEMBL122608 CHEMBL262414 CHEMBL123220 CHEMBL121431
+580 . 1 17 19 0.29 O=c1:n2:c3:c:c:c:c:c:3:n(-C):c(:c:2:n:n:1-C)=O
+#   query=CHEMBL1340176 num hits=10 minimum score=0.66 
+#  Using CHEMBL1340176 CHEMBL1362757 CHEMBL1328909 CHEMBL1401169 CHEMBL1602629 CHEMBL1870808 CHEMBL1403331 CHEMBL211745 CHEMBL1389545 CHEMBL1412645
+581 . 1 12 13 0.06 n1(-c2:c:c:c:c:c:2):c:c:c:n:c:1
+#   query=CHEMBL1086136 num hits=10 minimum score=0.98 
+#  Using CHEMBL1086134 CHEMBL1086136 CHEMBL1086137 CHEMBL1086135 CHEMBL1086138 CHEMBL1086132 CHEMBL1086131 CHEMBL1086129 CHEMBL1086130 CHEMBL1086133
+582 F -1 -1 -1 30.00 -
+#   query=CHEMBL1887298 num hits=10 minimum score=0.91 
+#  Using CHEMBL1887298 CHEMBL1706790 CHEMBL1701187 CHEMBL1877376 CHEMBL1893176 CHEMBL1885681 CHEMBL1896659 CHEMBL1868814 CHEMBL1723096 CHEMBL1711956
+583 . 1 28 32 5.68 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=10 minimum score=0.93 
+#  Using CHEMBL1488971 CHEMBL1433667 CHEMBL1512402 CHEMBL1442437 CHEMBL1358366 CHEMBL1398920 CHEMBL1557013 CHEMBL1365916 CHEMBL1357881 CHEMBL1552440
+584 . 1 26 29 2.02 O=C(-N-C-C-C)-C-n1:n:c(-c2:c:c:c:c:c:2):c2:c:n:c3:c:c:c:c:c:3:c:1:2
+#   query=CHEMBL249108 num hits=10 minimum score=0.86 
+#  Using CHEMBL249108 CHEMBL249728 CHEMBL249080 CHEMBL399384 CHEMBL249934 CHEMBL401346 CHEMBL251714 CHEMBL250136 CHEMBL249428 CHEMBL249287
+585 . 1 17 18 0.20 Cl-c1:c:c:c2:c(-N-C(-N-C-C)=S):c:c:n:c:2:c:1
+#   query=CHEMBL370291 num hits=10 minimum score=0.93 
+#  Using CHEMBL370291 CHEMBL366200 CHEMBL372489 CHEMBL176160 CHEMBL190630 CHEMBL367321 CHEMBL427361 CHEMBL192735 CHEMBL195376 CHEMBL365755