1. Andrew Dalke
  2. fmcs

Source

fmcs / benchmark / chembl13_threshold_95.moss.mcsb_out

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#MCS-Benchmark-Output/1
#software Blah
#options  timeout=30.00
#timestamp 2013-07-14T11:39:42.659628
#File chembl13_threshold_95.smi
##   Loaded 9677 structures.
#   Test cases found using 100-nearest Tanimoto search with threshold 0.950. Seed=2486356142
#   query=CHEMBL526291 num hits=5 minimum score=0.95 
#  Using CHEMBL526291 CHEMBL498211 CHEMBL510063 CHEMBL498414 CHEMBL207971
1 . 1 25 28 1.15 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=CHEMBL283052 num hits=11 minimum score=0.97 
#  Using CHEMBL283052 CHEMBL26288 CHEMBL24711 CHEMBL24399 CHEMBL26344 CHEMBL26121 CHEMBL281221 CHEMBL22649 CHEMBL24611 CHEMBL25986 CHEMBL24612
2 . 1 27 30 0.99 O(-c1:c:c:c(-n2:c(-C):c3:c(-C):n:n:c(-c4:c:c:c:c:c:4):c:3:c:2-C):c:c:1)-C-C
#   query=CHEMBL357551 num hits=6 minimum score=1.00 
#  Using CHEMBL153934 CHEMBL152361 CHEMBL157336 CHEMBL157429 CHEMBL357551 CHEMBL421974
3 . 1 20 20 0.12 O=C(-N-C-C-C-C-C-C-C)-C-c1:c:c:c(-N(-C)-C):c:c:1
#   query=CHEMBL485450 num hits=5 minimum score=0.95 
#  Using CHEMBL485450 CHEMBL498061 CHEMBL485449 CHEMBL525178 CHEMBL482856
4 . 1 26 29 0.54 N(-c1:c:c:c:c(-c2:c:c:c:c:c:2):c:1)-C-c1:n(-C-c2:c:c:c:c:c:2):c:n:c:1
#   query=CHEMBL57240 num hits=9 minimum score=0.96 
#  Using CHEMBL57240 CHEMBL57287 CHEMBL57258 CHEMBL58635 CHEMBL243331 CHEMBL57303 CHEMBL294444 CHEMBL56984 CHEMBL436166
5 . 1 39 41 1.04 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=3 minimum score=0.98 
#  Using CHEMBL1385688 CHEMBL1447662 CHEMBL1442719
6 . 1 21 21 0.03 S(-N-C(-C)=O)(-c1:c:c:c(-N-C(-N-C(-C-C)=O)=S):c:c:1)(=O)=O
#   query=CHEMBL118111 num hits=11 minimum score=0.96 
#  Using CHEMBL118111 CHEMBL450591 CHEMBL496492 CHEMBL496493 CHEMBL496598 CHEMBL498715 CHEMBL499487 CHEMBL471797 CHEMBL524294 CHEMBL496662 CHEMBL29489
7 . 1 17 17 0.05 O(-C-C-C-C)-C(-C=C-c1:c:c:c(-O):c(-O):c:1)=O
#   query=CHEMBL1765397 num hits=17 minimum score=0.95 
#  Using CHEMBL1765397 CHEMBL359935 CHEMBL1222575 CHEMBL1165575 CHEMBL1165576 CHEMBL1765405 CHEMBL1765403 CHEMBL1765400 CHEMBL1222577 CHEMBL1765402 CHEMBL1765401 CHEMBL1222578 CHEMBL1765398 CHEMBL1222581 CHEMBL1165602 CHEMBL452984 CHEMBL1222579
8 . 1 38 40 4.82 Br-c1:n:c2:c:c:c:c:c:2:c:1-C-C(-N-C(-C-N-C(-C-C-C(-C)=C)=O)=O)-C(-N-C(-c1:c:c:c:c:c:1)-C-C(-O)=O)=O
#   query=CHEMBL173535 num hits=5 minimum score=0.95 
#  Using CHEMBL173535 CHEMBL368519 CHEMBL368550 CHEMBL173613 CHEMBL173845
9 . 1 16 18 0.28 N1(-c2:n3:n:c:n:c:3:n:c(-C):c:2-C-C-1-C)-C-C
#   query=CHEMBL294229 num hits=5 minimum score=0.96 
#  Using CHEMBL294229 CHEMBL59869 CHEMBL299688 CHEMBL64846 CHEMBL303575
10 . 1 24 26 0.46 Cl-c1:c:c:c2-N(-C-C)-C(-C(-N=C(-c3:c:c:c:c:c:3)-c:2:c:1)-O-C-C)=O
#   query=CHEMBL1398388 num hits=2 minimum score=0.95 
#  Using CHEMBL1398388 CHEMBL1707239
11 . 1 24 27 0.61 Cl-c1:c:c:c(-n2:n:c:n:c:2):c(-N-C(-c2:n:c3:n(:c:c:c:c:3):c:2)=O):c:1
#   query=CHEMBL557548 num hits=13 minimum score=0.95 
#  Using CHEMBL557548 CHEMBL539650 CHEMBL557052 CHEMBL553403 CHEMBL552545 CHEMBL553686 CHEMBL541967 CHEMBL538632 CHEMBL555209 CHEMBL553175 CHEMBL553174 CHEMBL557527 CHEMBL552567
12 . 1 37 40 19.68 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=4 minimum score=0.97 
#  Using CHEMBL605902 CHEMBL606276 CHEMBL376421 CHEMBL608468
13 . 1 20 22 0.27 O-N=C-C1-O-C(-n2:c:n:c3:c(-N):n:c:n:c:2:3)-C(-O)-C-1-O
#   query=CHEMBL1326573 num hits=3 minimum score=0.97 
#  Using CHEMBL1326573 CHEMBL1534275 CHEMBL1428178
14 . 1 18 19 0.15 O=c1:n(-c2:c:c:c:c(-Cl):c:2):c(-C):c:c(-C):c:1-C#N
#   query=CHEMBL191866 num hits=4 minimum score=0.97 
#  Using CHEMBL191866 CHEMBL373148 CHEMBL193202 CHEMBL192116
15 . 1 27 29 0.83 O=C(-N1-C-C-C-C-1-C#N)-C(-N)-C-C(-N1-C-C-c2:c:c:c:c:c:2-C-1-C(-C)-C)=O
#   query=CHEMBL1365757 num hits=12 minimum score=0.96 
#  Using CHEMBL1365757 CHEMBL1336263 CHEMBL1087588 CHEMBL1087589 CHEMBL1087831 CHEMBL1087583 CHEMBL1087830 CHEMBL1098027 CHEMBL1087715 CHEMBL1088096 CHEMBL1519974 CHEMBL1087584
16 . 1 23 25 0.35 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=2 minimum score=0.99 
#  Using CHEMBL1541444 CHEMBL1471382
17 . 1 29 31 0.37 S(-N1-C-C-C-C-C-1)(-N1-C-C-C-C(-C(-N-C-c2:c:c(-O-C):c:c:c:2-O-C)=O)-C-1)(=O)=O
#   query=CHEMBL1515359 num hits=3 minimum score=0.97 
#  Using CHEMBL1515359 CHEMBL1590658 CHEMBL1447567
18 . 1 32 35 0.65 S(-N1-C-C-O-C-C-1)(-c1:c:c:c(-N2-C-C-O-C-C-2):c(-N-C(-C=C-c2:c:c:c:c:c:2)=O):c:1)(=O)=O
#   query=CHEMBL57249 num hits=28 minimum score=0.95 
#  Using CHEMBL57249 CHEMBL56975 CHEMBL57605 CHEMBL57346 CHEMBL292007 CHEMBL57155 CHEMBL294448 CHEMBL298618 CHEMBL57321 CHEMBL58633 CHEMBL293350 CHEMBL293966 CHEMBL291503 CHEMBL61071 CHEMBL57031 CHEMBL57365 CHEMBL61019 CHEMBL432710 CHEMBL61201 CHEMBL301659 CHEMBL57941 CHEMBL57861 CHEMBL57091 CHEMBL60929 CHEMBL58599 CHEMBL56972 CHEMBL294397 CHEMBL57450
19 . 1 31 33 1.80 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=4 minimum score=0.96 
#  Using CHEMBL1435859 CHEMBL1520489 CHEMBL1336826 CHEMBL1535074
20 . 1 22 23 0.25 N1(-C-C=C-C-1(-C-C(-C)-C)-C(-N-C-C)=O)-C(-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1415078 num hits=2 minimum score=0.96 
#  Using CHEMBL1415078 CHEMBL1868349
21 . 1 24 27 0.40 O1-C-C-N(-C-c2:o:n:c(-C3(-c4:c:c:c(-C):c:c:4)-C-C-C-C-3):n:2)-C-C-1
#   query=CHEMBL1564645 num hits=2 minimum score=0.96 
#  Using CHEMBL1564645 CHEMBL1433675
22 . 1 25 27 0.16 Cl-c1:c:c:c(-O-C-c2:n:n:c(-S-C-C(-N-c3:c:c:c:c:c:3)=O):o:2):c:c:1
#   query=CHEMBL312185 num hits=18 minimum score=0.96 
#  Using CHEMBL312185 CHEMBL314782 CHEMBL81991 CHEMBL314431 CHEMBL86158 CHEMBL82637 CHEMBL430831 CHEMBL315453 CHEMBL315042 CHEMBL86208 CHEMBL310143 CHEMBL84689 CHEMBL84614 CHEMBL420408 CHEMBL83398 CHEMBL86112 CHEMBL84657 CHEMBL263811
23 . 1 23 25 1.21 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
#   query=CHEMBL1365088 num hits=2 minimum score=0.95 
#  Using CHEMBL1365088 CHEMBL1489011
24 . 1 29 32 0.45 o1:c:c:c:c:1-C(-N1-C-C-N(-C(-C-S-c2:s:c(:n(-c3:c:c:c:c:c:3):n:2)=S)=O)-C-C-1)=O
#   query=CHEMBL1862634 num hits=2 minimum score=0.98 
#  Using CHEMBL1862634 CHEMBL1858421
25 . 1 20 22 0.15 O(-C)-c1:c:c:c(-c2:o:c:c(-C-n3:c:c:n:c:3-C):n:2):c:c:1
## Total: 25/36.8s (0.7/s) Complete: 25/36.8s (0.7/s) Incomplete: 0/0.0s Fail: 0 Kill: 0
#   query=CHEMBL563796 num hits=100 minimum score=0.99 
#  Using CHEMBL551656 CHEMBL563796 CHEMBL561978 CHEMBL559467 CHEMBL550503 CHEMBL562866 CHEMBL552190 CHEMBL181547 CHEMBL359567 CHEMBL373316 CHEMBL837 CHEMBL193383 CHEMBL1169954 CHEMBL1200137 CHEMBL1169782 CHEMBL1169966 CHEMBL436282 CHEMBL1169955 CHEMBL1171177 CHEMBL1171922 CHEMBL192021 CHEMBL1172110 CHEMBL1171176 CHEMBL365602 CHEMBL563734 CHEMBL560975 CHEMBL564913 CHEMBL563695 CHEMBL195122 CHEMBL559722 CHEMBL1172259 CHEMBL183350 CHEMBL1172254 CHEMBL128807 CHEMBL75025 CHEMBL340864 CHEMBL304164 CHEMBL128909 CHEMBL193278 CHEMBL103901 CHEMBL184100 CHEMBL108027 CHEMBL108508 CHEMBL420670 CHEMBL322998 CHEMBL1179999 CHEMBL1179994 CHEMBL75314 CHEMBL364827 CHEMBL190617 CHEMBL101344 CHEMBL111658 CHEMBL550707 CHEMBL331012 CHEMBL186541 CHEMBL600665 CHEMBL74853 CHEMBL189108 CHEMBL1172060 CHEMBL1172255 CHEMBL77937 CHEMBL341113 CHEMBL340828 CHEMBL129625 CHEMBL129619 CHEMBL565077 CHEMBL10456 CHEMBL107773 CHEMBL109029 CHEMBL109103 CHEMBL321011 CHEMBL419007 CHEMBL1179995 CHEMBL109359 CHEMBL75308 CHEMBL128413 CHEMBL73920 CHEMBL320185 CHEMBL363863 CHEMBL441645 CHEMBL1172260 CHEMBL1185783 CHEMBL143695 CHEMBL319631 CHEMBL307516 CHEMBL50835 CHEMBL170937 CHEMBL275019 CHEMBL338112 CHEMBL355582 CHEMBL353435 CHEMBL289665 CHEMBL306356 CHEMBL317416 CHEMBL162904 CHEMBL422886 CHEMBL352557 CHEMBL51495 CHEMBL355166 CHEMBL355569
26 F -1 -1 -1 30.00 -
#   query=CHEMBL1170490 num hits=5 minimum score=0.96 
#  Using CHEMBL1170490 CHEMBL1683773 CHEMBL1170492 CHEMBL1170494 CHEMBL1170493
27 F -1 -1 -1 30.00 -
#   query=CHEMBL1717387 num hits=3 minimum score=0.95 
#  Using CHEMBL1717387 CHEMBL1347515 CHEMBL1385174
28 . 1 22 24 0.26 N(-C-C1(-c2:c:c:c:c:c:2)-C-C-O-C-C-1)-C(-c1:c:c:c:c:c:1)=O
#   query=CHEMBL157509 num hits=2 minimum score=0.98 
#  Using CHEMBL157509 CHEMBL182170
29 . 1 38 41 0.69 O(-C)-c1:c:c:c(-C-N-c2:n:c(-N-C-C-O):n:c3:c(-N-C-c4:c:c:c(-O-C):c:c:4):n:c(-N-C-C-O):n:c:3:2):c:c:1
#   query=CHEMBL1716431 num hits=3 minimum score=0.96 
#  Using CHEMBL1716431 CHEMBL1720610 CHEMBL1555155
30 . 1 36 39 1.04 S(-N1-C-C-N(-c2:c:c:c:c:c:2)-C-C-1)(-c1:c:c:c:c(-C(-N(-C)-C-C(-N-c2:c:c:c:c:c:2-C)=O)=O):c:1)(=O)=O
#   query=CHEMBL1254142 num hits=6 minimum score=0.95 
#  Using CHEMBL1254142 CHEMBL1254396 CHEMBL1254236 CHEMBL1254237 CHEMBL1254397 CHEMBL1254323
31 . 1 26 28 0.83 N1(-N-C2-C(-O-C(-O-C)-C-C=2)(-c2:c:c:c:c:c:2)-C-C-C-1=O)-c(:c):c:c:c:c
#   query=CHEMBL455651 num hits=6 minimum score=0.95 
#  Using CHEMBL455651 CHEMBL454648 CHEMBL455429 CHEMBL462385 CHEMBL509406 CHEMBL453655
32 . 1 26 28 0.34 O=C(-N)-c1:c:c:c(-N-c2:n:c:c(-F):c(-c3:n(-C(-C)-C):c(-C):n:c:3):n:2):c:c:1
#   query=CHEMBL251545 num hits=2 minimum score=0.99 
#  Using CHEMBL251545 CHEMBL251544
33 . 1 36 39 1.86 O=C(-N(-C)-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=CHEMBL1705567 num hits=2 minimum score=0.99 
#  Using CHEMBL1705567 CHEMBL1543230
34 . 1 32 35 0.59 O(-c1:c:c:c(-C-N2-C-C-C(-n3:n:c:c:c:3-N-C(-C-C-c3:c:c:c:c:c:3)=O)-C-C-2):c:c:1)-C-C
#   query=CHEMBL129470 num hits=2 minimum score=0.95 
#  Using CHEMBL129470 CHEMBL130352
35 . 1 19 20 0.09 O-c1:n:n:c(-C(-F)(-F)-F):c:1-C-c1:c:c:c(-C-C):c:c:1
#   query=CHEMBL1879423 num hits=12 minimum score=0.95 
#  Using CHEMBL1879423 CHEMBL1892495 CHEMBL1870495 CHEMBL1704794 CHEMBL1869191 CHEMBL1899700 CHEMBL1869087 CHEMBL1870714 CHEMBL1873903 CHEMBL1882030 CHEMBL1865244 CHEMBL1881102
36 . 1 32 34 1.99 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=CHEMBL360642 num hits=2 minimum score=0.99 
#  Using CHEMBL360642 CHEMBL186585
37 . 1 22 24 0.22 F-c1:c:c:c2:n(-C-C-N):c:c(-S(-c3:c:c:c:c:c:3)(=O)=O):c:2:c:1
#   query=CHEMBL1209628 num hits=5 minimum score=0.96 
#  Using CHEMBL1209628 CHEMBL1209625 CHEMBL1208801 CHEMBL1209627 CHEMBL1209693
38 . 1 24 26 0.42 Cl-c1:c:c:c(-C(-N2-S(-C(-n3:c:n:c:c:3-C-2)-C-C(-C)-C)(=O)=O)-C):c:c:1
#   query=CHEMBL1863000 num hits=2 minimum score=0.97 
#  Using CHEMBL1863000 CHEMBL1863213
39 . 1 32 35 3.10 Cl-c1:c:c:c(-C(-N-C2-C-C-N(-c3:c:c:c:c:c:3-C(-F)(-F)-F)-C-C-2)-c2:c:c:c:n:c:2):c(-F):c:1
#   query=CHEMBL230154 num hits=6 minimum score=0.95 
#  Using CHEMBL218010 CHEMBL230154 CHEMBL230512 CHEMBL389084 CHEMBL231229 CHEMBL230513
40 . 1 36 39 21.92 Cl-c1:c:c:c(-C(-N-c2:c:c:c(-N-c3:n:c(-N(-C)-C-C):n:c(-N4-C-C(-N)-C-C(-N)-C-4):n:3):c:c:2-O)=O):c:c:1
#   query=CHEMBL93151 num hits=2 minimum score=0.96 
#  Using CHEMBL93151 CHEMBL92530
41 . 1 30 33 0.88 S(-N-C1-C-C-N(-C-c2:c:c(-C(-N)=N):c:c:c:2-O)-C-1=O)(-c1:s:c2:c:n:c:c:c:2:c:1)(=O)=O
#   query=CHEMBL1684754 num hits=2 minimum score=0.96 
#  Using CHEMBL1684754 CHEMBL1684751
42 . 1 24 27 0.65 O=C(-N1-N=C(-c2:c:c:c:c3:c:c:c:c:c:3:2)-C-C-1-c1:c:c:c:c:c:1)-C
#   query=CHEMBL1303660 num hits=4 minimum score=0.96 
#  Using CHEMBL1303660 CHEMBL1531488 CHEMBL1717011 CHEMBL1486504
43 . 1 21 23 0.46 N(-C-C)(-C-C)-C(-c1:c:c:c:c2-C(-c3:c:c:c:c:c:3-c:2:1)=O)=O
#   query=CHEMBL56853 num hits=3 minimum score=0.95 
#  Using CHEMBL56853 CHEMBL236609 CHEMBL59111
44 . 1 27 30 0.58 N1(-C-C-C-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=CHEMBL1626337 num hits=2 minimum score=0.96 
#  Using CHEMBL1626337 CHEMBL1443519
45 . 1 27 29 0.48 S(-C-C(-O)=O)-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=2 minimum score=0.98 
#  Using CHEMBL1426980 CHEMBL1367779
46 . 1 22 24 0.48 s1:c:c:c:c:1-c1:n:n:c(-N(-C-C)-C-C-C-C):c2:c:c:c:c:c:2:1
#   query=CHEMBL186264 num hits=7 minimum score=0.95 
#  Using CHEMBL186264 CHEMBL189774 CHEMBL188753 CHEMBL187330 CHEMBL189122 CHEMBL366114 CHEMBL189517
47 . 1 24 26 0.28 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=CHEMBL1346702 num hits=3 minimum score=0.96 
#  Using CHEMBL1346702 CHEMBL1401072 CHEMBL1875494
48 . 1 27 30 0.67 O1-C-C-N(-C-C-N2-C-N=C(-N-c3:n:c4:c:c:c(-C):c:c:4:c(-C):n:3)-N-C-2)-C-C-1
#   query=CHEMBL1877604 num hits=2 minimum score=0.95 
#  Using CHEMBL1877604 CHEMBL1883026
49 . 1 25 27 0.25 S(-C)-c1:n:c:n:c2:n(-C-C-C-N(-C)-C-c3:c:c:c:c(-O-C):c:3):c:n:c:2:1
#   query=CHEMBL297333 num hits=3 minimum score=0.96 
#  Using CHEMBL297333 CHEMBL1335686 CHEMBL451369
50 . 1 19 20 0.12 N(-c1:c:c:c:c:c:1-F)-C(-c1:c:c:c(-O-C):c(-O):c:1)=O
## Total: 50/135.0s (0.4/s) Complete: 48/75.0s (0.6/s) Incomplete: 0/0.0s Fail: 2 Kill: 0
#   query=CHEMBL1834460 num hits=23 minimum score=0.95 
#  Using CHEMBL1834460 CHEMBL1834459 CHEMBL1834268 CHEMBL1834269 CHEMBL1834267 CHEMBL1834264 CHEMBL1834265 CHEMBL1834270 CHEMBL1834273 CHEMBL1834271 CHEMBL1834263 CHEMBL1834266 CHEMBL1834458 CHEMBL1834272 CHEMBL36506 CHEMBL1200730 CHEMBL1394425 CHEMBL1097292 CHEMBL1097291 CHEMBL1097289 CHEMBL1097290 CHEMBL1097288 CHEMBL1097287
51 F -1 -1 -1 30.00 -
#   query=CHEMBL1552152 num hits=5 minimum score=0.96 
#  Using CHEMBL1552152 CHEMBL1455215 CHEMBL1475531 CHEMBL1513432 CHEMBL1513527
52 . 1 24 26 0.38 O=C(-N-C-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=13 minimum score=0.96 
#  Using CHEMBL1560249 CHEMBL1325820 CHEMBL1433807 CHEMBL1552215 CHEMBL1555288 CHEMBL1436461 CHEMBL1356401 CHEMBL1447168 CHEMBL1331963 CHEMBL1371425 CHEMBL1482619 CHEMBL1317469 CHEMBL1444994
53 . 1 33 36 7.17 S(-c1:c:c:c:c:c:1)(-c1:c(:c2:c:c(-O-C):c(-O):c:c:2:n(-C-C(-N-c2:c:c:c:c:c:2)=O):c:1)=O)(=O)=O
#   query=CHEMBL1412891 num hits=13 minimum score=0.95 
#  Using CHEMBL1412891 CHEMBL1436349 CHEMBL1515378 CHEMBL1559919 CHEMBL1734792 CHEMBL1583974 CHEMBL1562374 CHEMBL1382859 CHEMBL1401409 CHEMBL1476141 CHEMBL1493431 CHEMBL1407036 CHEMBL1410803
54 . 1 21 23 0.43 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=CHEMBL1456124 num hits=2 minimum score=0.95 
#  Using CHEMBL1456124 CHEMBL60169
55 . 1 24 26 0.23 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=3 minimum score=0.96 
#  Using CHEMBL1494629 CHEMBL1584098 CHEMBL1490120
56 . 1 20 21 0.04 S1-C(-c2:c:c:c(-C):c:c:2)=N-N-C-1-C(-O)-C(-O)-C(-O)-C-O
#   query=CHEMBL211403 num hits=2 minimum score=1.00 
#  Using CHEMBL211403 CHEMBL1615485
57 . 1 15 15 0.01 O-N(-N1-C-C-N(-C(-O-C-C)=O)-C-C-1)=N-O
#   query=CHEMBL1578524 num hits=2 minimum score=0.95 
#  Using CHEMBL1578524 CHEMBL1416774
58 . 1 23 24 0.25 O=C(-N-C-C-N(-C)-C-C)-C-n1:c2:c:c:c:c:c:2:n:c:1-C(-F)(-F)-F
#   query=CHEMBL1408591 num hits=2 minimum score=0.96 
#  Using CHEMBL1408591 CHEMBL1902218
59 . 1 23 24 0.09 F-c1:c:c:c:c:c:1-O-C-C(-N-c1:c:n:n(-C-C-C-C(-O)=O):c:1)=O
#   query=CHEMBL132029 num hits=36 minimum score=0.95 
#  Using CHEMBL132029 CHEMBL424455 CHEMBL334504 CHEMBL134518 CHEMBL319468 CHEMBL336998 CHEMBL133985 CHEMBL102213 CHEMBL132716 CHEMBL16727 CHEMBL317640 CHEMBL131907 CHEMBL105611 CHEMBL133948 CHEMBL105127 CHEMBL278417 CHEMBL275425 CHEMBL319240 CHEMBL105145 CHEMBL106221 CHEMBL105186 CHEMBL104979 CHEMBL104920 CHEMBL58039 CHEMBL336843 CHEMBL16739 CHEMBL279145 CHEMBL16998 CHEMBL418175 CHEMBL135090 CHEMBL1256651 CHEMBL59568 CHEMBL107237 CHEMBL104819 CHEMBL61546 CHEMBL132145
60 . 1 23 24 1.24 F-c1:c:n2:c(:c(-C(-O)=O):c:c(-C-C):c:2:c(-C):c:1-N(-C)-C-C-N)=O
#   query=CHEMBL1087235 num hits=3 minimum score=0.95 
#  Using CHEMBL1087235 CHEMBL1088424 CHEMBL1080322
61 . 1 25 29 1.83 O1-C-C-C(-n2:c(:n:c3:c:n:c(-n4:c5:c:c:c:c:c:5:n:c:4):n:c:2:3)=O)-C-C-1
#   query=CHEMBL1631985 num hits=7 minimum score=0.95 
#  Using CHEMBL1631985 CHEMBL1631992 CHEMBL1631988 CHEMBL1631982 CHEMBL1631991 CHEMBL1631986 CHEMBL1631987
62 . 1 25 27 0.39 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=4 minimum score=0.97 
#  Using CHEMBL1360358 CHEMBL1882457 CHEMBL1475545 CHEMBL1406085
63 . 1 18 20 0.28 O=C1-N-c2:c:c:c:c:c:2-C-1=N-c1:c:c:c:c:c:1-C
#   query=CHEMBL1650166 num hits=3 minimum score=0.96 
#  Using CHEMBL1650166 CHEMBL1650167 CHEMBL1650168
64 . 1 26 28 0.28 N(-c1:n:c(-c2:c:c:c:c:c:2-O-C):c:c(-c2:c:c:c:c:c:2-O-C):n:1)-C(-C)=O
#   query=CHEMBL446402 num hits=42 minimum score=0.95 
#  Using CHEMBL446402 CHEMBL55548 CHEMBL56850 CHEMBL56245 CHEMBL57416 CHEMBL416672 CHEMBL53734 CHEMBL56930 CHEMBL59202 CHEMBL293289 CHEMBL58831 CHEMBL56212 CHEMBL294400 CHEMBL56765 CHEMBL55700 CHEMBL300113 CHEMBL57289 CHEMBL54359 CHEMBL54431 CHEMBL300761 CHEMBL56215 CHEMBL55717 CHEMBL291465 CHEMBL449039 CHEMBL55896 CHEMBL417773 CHEMBL55066 CHEMBL300758 CHEMBL55995 CHEMBL275102 CHEMBL300591 CHEMBL56071 CHEMBL58939 CHEMBL56220 CHEMBL441979 CHEMBL57025 CHEMBL301021 CHEMBL294489 CHEMBL417928 CHEMBL56796 CHEMBL443263 CHEMBL55381
65 . 1 28 31 12.34 O-C(-c1:c:c:c: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=CHEMBL1179879 num hits=4 minimum score=0.97 
#  Using CHEMBL1179879 CHEMBL103361 CHEMBL1184042 CHEMBL329756
66 . 1 31 33 0.33 S(-N)(-c1:c:c:c(-N-C(-C-n2:c(-C-C):c:c(-c3:c:c:c:c:c:3):c:c:2-C-C)=O):c(-Br):c:1)(=O)=O
#   query=CHEMBL1364465 num hits=7 minimum score=0.96 
#  Using CHEMBL1364465 CHEMBL1512149 CHEMBL1700824 CHEMBL1591769 CHEMBL1598006 CHEMBL1472793 CHEMBL1476393
67 F -1 -1 -1 30.00 -
#   query=CHEMBL461747 num hits=12 minimum score=0.95 
#  Using CHEMBL461747 CHEMBL459873 CHEMBL461558 CHEMBL462196 CHEMBL518819 CHEMBL451793 CHEMBL451798 CHEMBL451794 CHEMBL507711 CHEMBL461934 CHEMBL508869 CHEMBL461933
68 . 1 30 33 1.22 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=3 minimum score=0.96 
#  Using CHEMBL1336167 CHEMBL1557360 CHEMBL1517671
69 . 1 23 25 0.27 o1:c:c:c(-c2:n:n:c(-S-C-C(-N-c3:s:c:c:n:3)=O):n:2-C-C):c:1-C
#   query=CHEMBL1346488 num hits=2 minimum score=0.95 
#  Using CHEMBL1346488 CHEMBL1507603
70 . 1 27 29 0.37 N1(-C-C-C-C-C-1-C-O-C)-C(-c1:c:c:c(-O-C2-C-C-N(-C(-C)=O)-C-C-2):c:c:1)=O
#   query=CHEMBL497810 num hits=8 minimum score=0.95 
#  Using CHEMBL497810 CHEMBL410462 CHEMBL495538 CHEMBL495747 CHEMBL523892 CHEMBL496357 CHEMBL495537 CHEMBL523930
71 . 1 31 34 2.19 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=3 minimum score=0.96 
#  Using CHEMBL240571 CHEMBL240568 CHEMBL391056
72 . 1 33 35 0.49 F-c1:c:c(-Cl):c:c:c:1-C-C(-C)-C(-N1-C-C-N(-c2:c:c:c(-C):c:c:2-C(-N-C-C)-C(-C)-C)-C-C-1)=O
#   query=CHEMBL1396278 num hits=3 minimum score=0.95 
#  Using CHEMBL1396278 CHEMBL1513574 CHEMBL1398337
73 . 1 33 35 1.06 N1(-C-C(-N-C(-C)-C-C-C-C)=O)-C(-C(-N-C-1=O)(-c1:c:c:c(-O-C):c:c:1)-c1:c:c:c(-O-C):c:c:1)=O
#   query=CHEMBL1323993 num hits=8 minimum score=0.95 
#  Using CHEMBL1323993 CHEMBL1893615 CHEMBL1506293 CHEMBL1371668 CHEMBL1506372 CHEMBL1418878 CHEMBL1501493 CHEMBL1370248
74 . 1 27 29 0.59 S(-N1-C-C-C-C(-C(-N-C-C-N(-C)-C-C)=O)-C-1)(-c1:c:c:c:c2:n:s:n:c:2:1)(=O)=O
#   query=CHEMBL463629 num hits=8 minimum score=0.99 
#  Using CHEMBL463629 CHEMBL459694 CHEMBL463630 CHEMBL459693 CHEMBL463685 CHEMBL517616 CHEMBL463434 CHEMBL463886
75 F -1 -1 -1 30.00 -
## Total: 75/256.5s (0.3/s) Complete: 70/106.5s (0.7/s) Incomplete: 0/0.0s Fail: 5 Kill: 0
#   query=CHEMBL592286 num hits=9 minimum score=0.95 
#  Using CHEMBL592286 CHEMBL602948 CHEMBL591577 CHEMBL600482 CHEMBL591580 CHEMBL592285 CHEMBL592529 CHEMBL592528 CHEMBL591107
76 . 1 26 28 0.84 F-c1:c:c:c:c2:c(:c(-C(-O)=O):c:n(-C-c3:n:c:c(-c(:c):c:c):c:c:3):c:2:1)=O
#   query=CHEMBL314644 num hits=4 minimum score=0.95 
#  Using CHEMBL314644 CHEMBL309322 CHEMBL84498 CHEMBL265780
77 . 1 22 24 0.26 N1(-C-C-C2-N-C(-C(-C-C=C)-C-1-2)=O)-C(-O-C-c1:c:c:c:c:c:1)=O
#   query=CHEMBL314618 num hits=10 minimum score=0.95 
#  Using CHEMBL314618 CHEMBL286759 CHEMBL84358 CHEMBL83783 CHEMBL312702 CHEMBL83495 CHEMBL83793 CHEMBL79468 CHEMBL82471 CHEMBL23456
78 . 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=3 minimum score=0.95 
#  Using CHEMBL452117 CHEMBL500857 CHEMBL458035
79 . 1 13 14 0.06 O=C(-N)-c1:n:c2:c:c:c:c:c:2:n:1-C
#   query=CHEMBL537001 num hits=2 minimum score=0.98 
#  Using CHEMBL537001 CHEMBL540890
80 . 1 18 20 0.23 O=C1-c2:c:c:c:c:c:2-C-C-C-1-N1-C-C-N(-C)-C-C-1
#   query=CHEMBL1490377 num hits=4 minimum score=0.95 
#  Using CHEMBL1490377 CHEMBL1607984 CHEMBL1411799 CHEMBL1325194
81 . 1 17 18 0.10 n1:c2-C-C-C-C(-c:2:c(-C):c:1-C(-O-C(-C)-C)=O)=O
#   query=CHEMBL1474153 num hits=22 minimum score=0.95 
#  Using CHEMBL1474153 CHEMBL1311442 CHEMBL1886844 CHEMBL1556574 CHEMBL1358400 CHEMBL1891219 CHEMBL1885181 CHEMBL1396078 CHEMBL1611124 CHEMBL1511054 CHEMBL1340435 CHEMBL1890327 CHEMBL1895242 CHEMBL1326871 CHEMBL1719773 CHEMBL1544091 CHEMBL1571063 CHEMBL1344199 CHEMBL1905286 CHEMBL1885936 CHEMBL1578744 CHEMBL1495737
82 . 1 24 25 0.35 S(-N(-C-C)-C-C)(-c1:c:c:c2:n(-C-C(-N-C-C)=O):c(:o:c:2:c:1)=O)(=O)=O
#   query=CHEMBL306291 num hits=11 minimum score=0.97 
#  Using CHEMBL73627 CHEMBL73634 CHEMBL306291 CHEMBL450348 CHEMBL550911 CHEMBL1688688 CHEMBL1688689 CHEMBL1688690 CHEMBL1739858 CHEMBL102487 CHEMBL229457
83 . 1 11 10 0.01 N(-C-C-C-C-C-C-C)-C(-N)=N
#   query=CHEMBL1720832 num hits=2 minimum score=0.95 
#  Using CHEMBL1720832 CHEMBL1903758
84 . 1 19 20 0.05 S1(-C-C-C(-N(-C)-C(-C=C-c2:c:c:c:c:c:2)=O)-C-1)(=O)=O
#   query=CHEMBL99251 num hits=2 minimum score=0.96 
#  Using CHEMBL99251 CHEMBL316507
85 . 1 34 35 0.27 N1(-C-C-C-C-1-C(-O)=O)-C(-C(-C)-C(-N-C(-C)=O)-C=C-C(-C)=C-C(-C)-C(-O-C)-C-c1:c:c:c:c:c:1)=O
#   query=CHEMBL54177 num hits=3 minimum score=0.99 
#  Using CHEMBL54177 CHEMBL368137 CHEMBL176506
86 . 1 24 27 0.86 Cl-c1:c:c(-C2-c3:c:c:c:c:c:3-C(-N3-C-C-N(-C)-C-C-3)-C-2):c:c:c:1-Cl
#   query=CHEMBL445410 num hits=2 minimum score=0.97 
#  Using CHEMBL445410 CHEMBL234871
87 . 1 30 34 2.74 O(-C)-c1:c:c2-c3:n:n:c(-c4:c:c:c(-C):c:c:4):c:3-C-c:2:c:c:1-C-N-C1-C-C-C(-O)-C-C-1
#   query=CHEMBL260402 num hits=4 minimum score=0.95 
#  Using CHEMBL260402 CHEMBL261039 CHEMBL406436 CHEMBL259660
88 . 1 17 18 0.04 n1(-C(-C)-c2:c:c:c:c:c:2):c:n:c:c:1-C(-O-C)=O
#   query=CHEMBL1529929 num hits=13 minimum score=0.95 
#  Using CHEMBL1532295 CHEMBL1529929 CHEMBL1305661 CHEMBL1397545 CHEMBL1437004 CHEMBL1597755 CHEMBL1396678 CHEMBL1475330 CHEMBL1363702 CHEMBL1572467 CHEMBL1389359 CHEMBL1457218 CHEMBL1373260
89 . 1 25 27 0.33 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=6 minimum score=0.95 
#  Using CHEMBL515866 CHEMBL470231 CHEMBL1717484 CHEMBL1705887 CHEMBL609006 CHEMBL474692
90 . 1 23 24 0.24 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=CHEMBL99773 num hits=12 minimum score=0.97 
#  Using CHEMBL99773 CHEMBL316911 CHEMBL329498 CHEMBL317334 CHEMBL316463 CHEMBL95440 CHEMBL318850 CHEMBL1185688 CHEMBL99481 CHEMBL318009 CHEMBL1206856 CHEMBL317335
91 F -1 -1 -1 30.00 -
#   query=CHEMBL1418043 num hits=2 minimum score=0.97 
#  Using CHEMBL1418043 CHEMBL1710850
92 . 1 21 23 0.14 n1:n:c(-c2:c:c:c:c:c:2):o:c:1-C-O-C(-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1416467 num hits=2 minimum score=0.98 
#  Using CHEMBL1416467 CHEMBL1466499
93 . 1 16 17 0.05 o1:c:c:c:c:1-C-N=C(-S)-N1-C-C-C-C-C-1-C
#   query=CHEMBL534552 num hits=2 minimum score=0.97 
#  Using CHEMBL534552 CHEMBL528240
94 . 1 30 33 0.67 O(-C)-c1:c:c:c:c(-N-C(-N-C2-C-C-N(-c3:n:c(-N-c4:c:c:c:c:c:4):n:c:c:3)-C-2)=O):c:1
#   query=CHEMBL112773 num hits=3 minimum score=0.96 
#  Using CHEMBL112773 CHEMBL110074 CHEMBL113967
95 . 1 24 26 0.62 Br-c1:o:c(-c2:n:c3:n(:n:2):c(-N):c:c(-C(-N(-C-C)-C(-C)-C)=O):c:3):c:c:1
#   query=CHEMBL361265 num hits=19 minimum score=0.95 
#  Using CHEMBL361265 CHEMBL370950 CHEMBL372708 CHEMBL190363 CHEMBL191172 CHEMBL373086 CHEMBL370516 CHEMBL425722 CHEMBL191384 CHEMBL189421 CHEMBL363253 CHEMBL362932 CHEMBL190250 CHEMBL363556 CHEMBL364637 CHEMBL372035 CHEMBL190597 CHEMBL191581 CHEMBL363355
96 . 1 21 23 0.29 S1-c2:c:c:c:c:c:2-N-C-1=C(-C#N)-c1:n:c(-N-C-C):n:c:c:1
#   query=CHEMBL571367 num hits=7 minimum score=0.95 
#  Using CHEMBL571367 CHEMBL571366 CHEMBL584745 CHEMBL585754 CHEMBL569819 CHEMBL572042 CHEMBL584331
97 . 1 24 28 2.48 N1-C-C-c2:c3:c:c:c:c:c:3:n:c:2-C2-C(-c3:c:c:c:c:c:3-C(-C-1=2)=O)=O
#   query=CHEMBL1585715 num hits=3 minimum score=0.95 
#  Using CHEMBL1585715 CHEMBL1585411 CHEMBL1454276
98 . 1 18 19 0.10 O=C1-N-C(-S-C-C)=C(-C#N)-C(-c2:s:c(-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
99 . 1 29 32 1.39 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=2 minimum score=0.96 
#  Using CHEMBL7120 CHEMBL414184
100 . 1 34 37 0.72 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
## Total: 100/299.6s (0.3/s) Complete: 94/119.6s (0.8/s) Incomplete: 0/0.0s Fail: 6 Kill: 0
#   query=CHEMBL1550007 num hits=6 minimum score=0.95 
#  Using CHEMBL1550007 CHEMBL1505633 CHEMBL1331900 CHEMBL1494314 CHEMBL1880896 CHEMBL1335740
101 . 1 24 26 0.55 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=19 minimum score=0.95 
#  Using CHEMBL250547 CHEMBL249689 CHEMBL249084 CHEMBL250342 CHEMBL249286 CHEMBL250545 CHEMBL249487 CHEMBL248903 CHEMBL248904 CHEMBL248905 CHEMBL249079 CHEMBL250138 CHEMBL249727 CHEMBL400479 CHEMBL251305 CHEMBL249935 CHEMBL398318 CHEMBL249078 CHEMBL248714
102 . 1 26 29 1.27 O1-C(-C-N-C(-C)=O)-C-N(-c2:c:c:c3-c4:n:n:c(-N):c:4-C-C-C-c:3:c:2)-C-1=O
#   query=CHEMBL1531250 num hits=2 minimum score=0.98 
#  Using CHEMBL1531250 CHEMBL186873
103 . 1 32 36 21.95 N12-C-C-c3:c:c(-O):c(-O-C):c:c:3-C-2-C-c2:c:c:c(-O-C):c(-O-C):c:2-C-1-C-c1:c:c:c:c:c:1
#   query=CHEMBL83218 num hits=2 minimum score=0.96 
#  Using CHEMBL83218 CHEMBL83958
104 . 1 24 26 0.16 N1(-C-C-C#C-c2:c:c:c(-N):c:c:2)-C-C-C(-C-c2:c:c:c:c:c:2)-C-C-1
#   query=CHEMBL1387840 num hits=19 minimum score=0.95 
#  Using CHEMBL1387840 CHEMBL1721611 CHEMBL1444710 CHEMBL1311581 CHEMBL1544666 CHEMBL1701419 CHEMBL1485468 CHEMBL1377390 CHEMBL1585471 CHEMBL1551877 CHEMBL1711463 CHEMBL1881215 CHEMBL1495581 CHEMBL1881340 CHEMBL1723300 CHEMBL1735953 CHEMBL1368464 CHEMBL1712259 CHEMBL1538126
105 . 1 24 25 0.33 S(-N1-C-C-N(-C)-C-C-1)(-c1:c(-C(-N(-C-C)-C-C)=O):c(-C):n:c:1-C)(=O)=O
#   query=CHEMBL1205265 num hits=2 minimum score=1.00 
#  Using CHEMBL72021 CHEMBL1205265
106 . 1 31 32 0.15 Cl-c1:c:c(-C(-N-C(-C-c2:c:c:c:c:c:2)-C(-O)=O)=O):c:c:c:1-N-C(-C(-O)(-C)-C(-F)(-F)-F)=O
#   query=CHEMBL469873 num hits=2 minimum score=0.96 
#  Using CHEMBL469873 CHEMBL470694
107 . 1 23 25 0.42 N1-C-C-c2:c:c(-O):c(-O):c:c:2-C-1-C-c1:c:c:c:c(:c:c:c:c):c:1
#   query=CHEMBL287438 num hits=2 minimum score=0.97 
#  Using CHEMBL287438 CHEMBL26308
108 . 1 29 28 0.03 N(-C(-C(-N)-C-N-C(-C=C-C(-O-C)=O)=O)=O)-C(-C-C-C)-C(-N-C(-C-C-C)-C(-O)=O)=O
#   query=CHEMBL1589902 num hits=3 minimum score=0.95 
#  Using CHEMBL1589902 CHEMBL1553591 CHEMBL1356149
109 . 1 35 39 13.31 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-c3:c:c:c:c(-Cl):c:3)=O):c:c:c-1:2)=O
#   query=CHEMBL131286 num hits=5 minimum score=0.96 
#  Using CHEMBL131286 CHEMBL130831 CHEMBL337002 CHEMBL340599 CHEMBL340542
110 . 1 32 36 6.52 O=C(-n1:c:c(-C=C2-C(-C-C-N(-C-c3:c:c:c:c:c:3)-C-2)=O):c2:c:c:c:c:c:1:2)-c1:c:c:c:c:c:1
#   query=CHEMBL117020 num hits=2 minimum score=0.99 
#  Using CHEMBL117020 CHEMBL117890
111 F -1 -1 -1 30.00 -
#   query=CHEMBL1383719 num hits=2 minimum score=0.98 
#  Using CHEMBL1383719 CHEMBL1503468
112 . 1 25 26 0.14 N(-c1:c:c:c(-O):c(-O-C):c:1)-C(-c1:c(-C):c(-C(-O-C-C)=O):n(-C):c:1-C)=O
#   query=CHEMBL1317948 num hits=2 minimum score=0.96 
#  Using CHEMBL1317948 CHEMBL1315586
113 . 1 30 32 0.42 Cl-c1:c:n:c(-S-C-c2:c:c:c:c:c:2):n:c:1-C(-N-C-C-c1:c:c:c(-O-C):c(-O-C):c:1)=O
#   query=CHEMBL388030 num hits=2 minimum score=0.95 
#  Using CHEMBL388030 CHEMBL234297
114 . 1 30 32 0.51 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=CHEMBL1382003 num hits=6 minimum score=0.95 
#  Using CHEMBL1382003 CHEMBL361399 CHEMBL182890 CHEMBL360924 CHEMBL183571 CHEMBL367581
115 . 1 25 28 0.65 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=22 minimum score=0.95 
#  Using CHEMBL181548 CHEMBL362437 CHEMBL361099 CHEMBL182595 CHEMBL181684 CHEMBL360905 CHEMBL367371 CHEMBL182165 CHEMBL181812 CHEMBL184930 CHEMBL184850 CHEMBL185055 CHEMBL181860 CHEMBL183148 CHEMBL367583 CHEMBL407168 CHEMBL180142 CHEMBL182700 CHEMBL362697 CHEMBL183068 CHEMBL181536 CHEMBL362203
116 . 1 22 24 0.40 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
#   query=CHEMBL285948 num hits=10 minimum score=0.95 
#  Using CHEMBL285948 CHEMBL407310 CHEMBL287701 CHEMBL431702 CHEMBL285042 CHEMBL304327 CHEMBL285264 CHEMBL284329 CHEMBL286637 CHEMBL433497
117 F -1 -1 -1 30.00 -
#   query=CHEMBL601651 num hits=4 minimum score=0.96 
#  Using CHEMBL601651 CHEMBL598070 CHEMBL600196 CHEMBL600019
118 . 1 19 21 0.25 N1(-c2:c(:o:c3:c:c:c:c(-O):c:3:c:2-C)=O)-C-C-N-C-C-1
#   query=CHEMBL364519 num hits=3 minimum score=0.96 
#  Using CHEMBL364519 CHEMBL371366 CHEMBL362964
119 . 1 40 43 1.79 O=C(-N1-C-C(-C-c2:c:c:c:c:c:2)-C-C-1-C(-N-C-C)=O)-C(-N-C(-C-c1:c2:c:c:c:c:c:2:n:c:1)=O)-C-C-C-N-C(-N)=N
#   query=CHEMBL407779 num hits=9 minimum score=0.95 
#  Using CHEMBL407779 CHEMBL263358 CHEMBL412513 CHEMBL262825 CHEMBL436683 CHEMBL410818 CHEMBL407681 CHEMBL216112 CHEMBL412472
120 F -1 -1 -1 30.00 -
#   query=CHEMBL260907 num hits=22 minimum score=0.95 
#  Using CHEMBL260907 CHEMBL259776 CHEMBL406221 CHEMBL259407 CHEMBL261742 CHEMBL261231 CHEMBL260804 CHEMBL258785 CHEMBL260756 CHEMBL428781 CHEMBL259236 CHEMBL410043 CHEMBL258524 CHEMBL260705 CHEMBL259199 CHEMBL436700 CHEMBL258956 CHEMBL261572 CHEMBL260969 CHEMBL260022 CHEMBL260648 CHEMBL258995
121 . 1 23 25 0.43 O=C(-N-C-c1:n:c2:c:c:c:c:c:2:c(:n:1-c1:c:c:c:c:c:1)=O)-C-C
#   query=CHEMBL1090993 num hits=72 minimum score=0.95 
#  Using CHEMBL1090993 CHEMBL1090991 CHEMBL1090994 CHEMBL1091323 CHEMBL1089289 CHEMBL1090998 CHEMBL1090992 CHEMBL1090999 CHEMBL1089288 CHEMBL1089293 CHEMBL1089294 CHEMBL1089282 CHEMBL1089292 CHEMBL1089281 CHEMBL1089286 CHEMBL1089291 CHEMBL1089296 CHEMBL1089283 CHEMBL1089280 CHEMBL1089608 CHEMBL1091047 CHEMBL1089287 CHEMBL1089284 CHEMBL1089285 CHEMBL1090021 CHEMBL1089290 CHEMBL1089609 CHEMBL1089279 CHEMBL1091331 CHEMBL1076796 CHEMBL1090995 CHEMBL1089275 CHEMBL1093955 CHEMBL1091330 CHEMBL1091340 CHEMBL1090996 CHEMBL1091333 CHEMBL1091332 CHEMBL1091327 CHEMBL1089277 CHEMBL1089278 CHEMBL1090986 CHEMBL1090997 CHEMBL1091329 CHEMBL1089276 CHEMBL1091325 CHEMBL1090987 CHEMBL1090989 CHEMBL1091328 CHEMBL1093960 CHEMBL1090988 CHEMBL1091326 CHEMBL1091324 CHEMBL1093959 CHEMBL1093953 CHEMBL1090372 CHEMBL1089273 CHEMBL1093954 CHEMBL1093961 CHEMBL1093949 CHEMBL1093956 CHEMBL1093952 CHEMBL1093957 CHEMBL1093958 CHEMBL1076795 CHEMBL1093948 CHEMBL1093950 CHEMBL1093951 CHEMBL1089274 CHEMBL1093946 CHEMBL1093945 CHEMBL367349
122 . 1 25 27 3.43 F-C(-F)(-F)-c1:c:c:c(-c2:n:n(-C-C-C-N-C-C):c3-C-C-N-C-c:3:2):c:c:1
#   query=CHEMBL569319 num hits=12 minimum score=0.96 
#  Using CHEMBL569319 CHEMBL569679 CHEMBL569617 CHEMBL569053 CHEMBL569681 CHEMBL569884 CHEMBL568824 CHEMBL569764 CHEMBL569732 CHEMBL569781 CHEMBL569910 CHEMBL569909
123 . 1 39 41 0.85 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=CHEMBL319090 num hits=4 minimum score=0.96 
#  Using CHEMBL319090 CHEMBL1183812 CHEMBL103325 CHEMBL1179876
124 . 1 30 32 0.26 S(-N)(-c1:c:c:c(-N-C(-C-n2:c(-C-C):c:c(-c3:c:c:c:c:c:3):c:c:2-C-C)=O):c:c:1)(=O)=O
#   query=CHEMBL1380450 num hits=28 minimum score=0.95 
#  Using CHEMBL1380450 CHEMBL1313908 CHEMBL1494369 CHEMBL1351567 CHEMBL1371356 CHEMBL1373371 CHEMBL1382597 CHEMBL1532686 CHEMBL1483841 CHEMBL1595952 CHEMBL1311691 CHEMBL1341253 CHEMBL1423564 CHEMBL1494575 CHEMBL1594290 CHEMBL1429289 CHEMBL1464642 CHEMBL1331708 CHEMBL1394126 CHEMBL1458443 CHEMBL1718336 CHEMBL1328771 CHEMBL1361762 CHEMBL1415771 CHEMBL1518716 CHEMBL1725045 CHEMBL1409276 CHEMBL1515016
125 . 1 21 23 0.38 n1:c2-C-C(-c3:c:c:c:c:c:3)-C-C(-c:2:c(-C):c:1-C(-O-C)=O)=O
## Total: 125/443.8s (0.3/s) Complete: 116/173.8s (0.7/s) Incomplete: 0/0.0s Fail: 9 Kill: 0
#   query=CHEMBL1877581 num hits=7 minimum score=0.95 
#  Using CHEMBL1877581 CHEMBL1382356 CHEMBL1320987 CHEMBL1889447 CHEMBL1728986 CHEMBL1866243 CHEMBL1301363
126 . 1 22 23 0.14 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=2 minimum score=0.96 
#  Using CHEMBL1287992 CHEMBL1288625
127 . 1 19 20 0.12 Cl-c1:c:c:c(-C2-C(-O-C-C(-C-O-C(-C)=O)-C=2)=O):c:c:1
#   query=CHEMBL535836 num hits=5 minimum score=0.96 
#  Using CHEMBL535836 CHEMBL536972 CHEMBL539088 CHEMBL559184 CHEMBL559161
128 . 1 40 43 1.00 Cl-c1:c:c(-C-C-O-c2:c:c:c(-C-c3:o:n:c(-C(-C(-N-C(-c4:c:c:c:c:c:4)=O)-C-C-C-C-N)=O):n:3):c:c:2):c:c:c:1-Cl
#   query=CHEMBL59529 num hits=8 minimum score=0.95 
#  Using CHEMBL59529 CHEMBL53453 CHEMBL300334 CHEMBL328953 CHEMBL417770 CHEMBL55883 CHEMBL94284 CHEMBL90024
129 . 1 20 21 0.22 O=c1:n(-C-C-C):c(:c2:n:c(-N-C-C):n:c:2:n:1-C-C-C)=O
#   query=CHEMBL66634 num hits=6 minimum score=0.96 
#  Using CHEMBL66634 CHEMBL68730 CHEMBL542145 CHEMBL68521 CHEMBL66461 CHEMBL422232
130 . 1 32 36 6.01 O=C(-N1-C-C-C2(-c3:c:c:c:c:c:3-C-C-2)-C-C-1)-C(-N-C(-C-N)=O)-C-c1:c2:c:c:c:c:c:2:n:c:1
#   query=CHEMBL1376107 num hits=2 minimum score=0.95 
#  Using CHEMBL1376107 CHEMBL1724687
131 . 1 32 33 0.33 N(-c1:c:c:c:c:c:1-O-C)(-C-C(-N-C(-C-C)-C-C)=O)-C(-C-C-C-C(-N-c1:n:c:c:c:c:1)=O)=O
#   query=CHEMBL1464068 num hits=4 minimum score=0.96 
#  Using CHEMBL1464068 CHEMBL1416943 CHEMBL1407525 CHEMBL1883452
132 . 1 28 30 0.27 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=CHEMBL1332450 num hits=2 minimum score=0.95 
#  Using CHEMBL1332450 CHEMBL592596
133 . 1 25 28 0.55 Br-c1:c:c(-C-N2-C-C-N(-c3:c:c:c:c:c:3)-C-C-2):c(-O):c2:n:c:c:c:c:2:1
#   query=CHEMBL309720 num hits=9 minimum score=0.95 
#  Using CHEMBL309720 CHEMBL74141 CHEMBL75108 CHEMBL308166 CHEMBL78131 CHEMBL305693 CHEMBL308787 CHEMBL72932 CHEMBL311054
134 F -1 -1 -1 30.00 -
#   query=CHEMBL1210902 num hits=4 minimum score=0.96 
#  Using CHEMBL1210902 CHEMBL1210899 CHEMBL1210901 CHEMBL1210900
135 F -1 -1 -1 30.00 -
#   query=CHEMBL1087823 num hits=2 minimum score=0.95 
#  Using CHEMBL1087823 CHEMBL1099367
136 . 1 23 25 0.24 O-C1(-N(-N=C(-C)-C-1)-C(-S-C-c1:c:c:c:c:c:1)=S)-c1:c:c:c:c:c:1
#   query=CHEMBL1229251 num hits=100 minimum score=0.98 
#  Using CHEMBL1229251 CHEMBL1214872 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL449636 CHEMBL452819 CHEMBL459041 CHEMBL459042 CHEMBL507338 CHEMBL527429 CHEMBL453077 CHEMBL454359 CHEMBL455592 CHEMBL514758 CHEMBL519254 CHEMBL507712 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL268814 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL409046 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL413230 CHEMBL436898 CHEMBL437607 CHEMBL454044 CHEMBL468719 CHEMBL467872 CHEMBL1207498 CHEMBL524689 CHEMBL525264 CHEMBL1165669 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL438542 CHEMBL413404 CHEMBL414770 CHEMBL412044 CHEMBL508136 CHEMBL384588 CHEMBL386908 CHEMBL385985 CHEMBL268154 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL407604 CHEMBL415378 CHEMBL500136 CHEMBL413822 CHEMBL407705 CHEMBL386208 CHEMBL406224 CHEMBL406174 CHEMBL411198 CHEMBL415829 CHEMBL413217
137 . 1 6 5 0.10 C(-C)(-C)-C-C-C
#   query=CHEMBL1438657 num hits=2 minimum score=0.96 
#  Using CHEMBL1438657 CHEMBL1325938
138 . 1 31 34 1.08 N1(-C-C-C-c2:c3:c:c(-O-C-C):c:c:c:3:n:c:2-C(-O-C-C)=O)-C(-c2:c:c:c:c:c:2-C-1=O)=O
#   query=CHEMBL203870 num hits=3 minimum score=0.98 
#  Using CHEMBL203870 CHEMBL38999 CHEMBL83930
139 . 1 22 24 0.36 N(-c1:n:c:n:c2:n(-C=C-c3:c:c:c:c:c:3):n:c:c:2:1)(-C-C)-C-C
#   query=CHEMBL1773765 num hits=3 minimum score=0.95 
#  Using CHEMBL1773765 CHEMBL1773764 CHEMBL1773652
140 F -1 -1 -1 30.00 -
#   query=CHEMBL1890200 num hits=2 minimum score=0.97 
#  Using CHEMBL1890200 CHEMBL1868471
141 . 1 22 24 0.15 N(-C(-c1:o:c(-C-O-c2:c:c:c:c:c:2):c:c:1)=O)-C1-C-C-C-C-C-1
#   query=CHEMBL443922 num hits=2 minimum score=0.96 
#  Using CHEMBL443922 CHEMBL488912
142 . 1 18 19 0.09 O(-c1:c:c:c(-Cl):c(-Cl):c:1)-c1:c:c:c:c:c:1-C-N-C
#   query=CHEMBL326614 num hits=42 minimum score=0.95 
#  Using CHEMBL326614 CHEMBL345010 CHEMBL356360 CHEMBL62124 CHEMBL71742 CHEMBL68405 CHEMBL63569 CHEMBL146220 CHEMBL431169 CHEMBL144953 CHEMBL303129 CHEMBL303595 CHEMBL307758 CHEMBL303934 CHEMBL145711 CHEMBL411945 CHEMBL303342 CHEMBL303751 CHEMBL64921 CHEMBL433290 CHEMBL63403 CHEMBL292294 CHEMBL64311 CHEMBL291424 CHEMBL411946 CHEMBL63636 CHEMBL305307 CHEMBL303730 CHEMBL411737 CHEMBL65272 CHEMBL71738 CHEMBL416681 CHEMBL145698 CHEMBL291088 CHEMBL303752 CHEMBL65825 CHEMBL304705 CHEMBL292988 CHEMBL63564 CHEMBL294813 CHEMBL65247 CHEMBL291421
143 . 1 29 32 4.10 N(-C(-c1:c:c:c:c:c:1)=O)-C1-C(-O)-C(-O-C-1-n1:c:n:c2:c(-N-C-C):n:c:n:c:1:2)-C-O
#   query=CHEMBL1447049 num hits=2 minimum score=0.99 
#  Using CHEMBL1447049 CHEMBL1436558
144 . 1 30 32 0.49 N1(-C(-C)=C-c2:c:c:c:c:c:2-C-1-C(-c1:c:c:c(-O-C):c(-O-C):c:1)-C(-O-C)=O)-C(-O-C)=O
#   query=CHEMBL160400 num hits=9 minimum score=0.97 
#  Using CHEMBL160400 CHEMBL156748 CHEMBL160137 CHEMBL159081 CHEMBL446169 CHEMBL350656 CHEMBL345398 CHEMBL160977 CHEMBL346080
145 . 1 26 27 0.42 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=CHEMBL1431076 num hits=47 minimum score=0.95 
#  Using CHEMBL1431076 CHEMBL1332051 CHEMBL1534361 CHEMBL1388042 CHEMBL1332298 CHEMBL1580970 CHEMBL1464415 CHEMBL1365870 CHEMBL1508367 CHEMBL1539385 CHEMBL1704033 CHEMBL1383803 CHEMBL1510532 CHEMBL1407381 CHEMBL1595020 CHEMBL1301664 CHEMBL1507649 CHEMBL1518062 CHEMBL1382705 CHEMBL1499757 CHEMBL1380828 CHEMBL1494987 CHEMBL1387554 CHEMBL1485766 CHEMBL1431933 CHEMBL1444586 CHEMBL1500268 CHEMBL1421717 CHEMBL1391011 CHEMBL1403139 CHEMBL1450852 CHEMBL1466903 CHEMBL1543006 CHEMBL1534440 CHEMBL1340520 CHEMBL1510942 CHEMBL1331885 CHEMBL1410294 CHEMBL1471929 CHEMBL1441585 CHEMBL1400013 CHEMBL1430282 CHEMBL1400372 CHEMBL1300664 CHEMBL1606472 CHEMBL576614 CHEMBL1471118
146 . 1 28 29 0.58 s1:n:c(-C(-N)=O):c(-N):c:1-C(-N(-c1:c:c:c:c:c:1)-C(-c:c:c:c)-C(-N-C-C)=O)=O
#   query=CHEMBL75345 num hits=100 minimum score=0.98 
#  Using CHEMBL75345 CHEMBL176445 CHEMBL360706 CHEMBL32212 CHEMBL33830 CHEMBL35959 CHEMBL35372 CHEMBL48656 CHEMBL49512 CHEMBL52848 CHEMBL60246 CHEMBL60605 CHEMBL72796 CHEMBL105 CHEMBL287308 CHEMBL286932 CHEMBL298932 CHEMBL433475 CHEMBL1179017 CHEMBL36288 CHEMBL174657 CHEMBL176440 CHEMBL35397 CHEMBL35913 CHEMBL54297 CHEMBL310493 CHEMBL416778 CHEMBL425322 CHEMBL432854 CHEMBL32639 CHEMBL299123 CHEMBL431889 CHEMBL1178961 CHEMBL51134 CHEMBL51504 CHEMBL51595 CHEMBL174441 CHEMBL1819280 CHEMBL35442 CHEMBL175371 CHEMBL35621 CHEMBL35863 CHEMBL286654 CHEMBL52170 CHEMBL285643 CHEMBL316970 CHEMBL290114 CHEMBL416469 CHEMBL299319 CHEMBL286636 CHEMBL39118 CHEMBL301080 CHEMBL521078 CHEMBL367219 CHEMBL1819279 CHEMBL299560 CHEMBL176695 CHEMBL296825 CHEMBL285984 CHEMBL1819277 CHEMBL292018 CHEMBL50791 CHEMBL50288 CHEMBL52743 CHEMBL445326 CHEMBL35733 CHEMBL298961 CHEMBL52686 CHEMBL425320 CHEMBL51035 CHEMBL53477 CHEMBL114060 CHEMBL293690 CHEMBL51032 CHEMBL52844 CHEMBL52787 CHEMBL297710 CHEMBL418046 CHEMBL53880 CHEMBL33197 CHEMBL61394 CHEMBL322426 CHEMBL433273 CHEMBL367097 CHEMBL366635 CHEMBL36171 CHEMBL32331 CHEMBL52336 CHEMBL52061 CHEMBL50153 CHEMBL52786 CHEMBL52575 CHEMBL50043 CHEMBL51354 CHEMBL53689 CHEMBL53823 CHEMBL73968 CHEMBL53341 CHEMBL177764 CHEMBL295947
147 . 1 23 26 3.28 N12-C-C3-N-C-3-C-2(-O-C)-C(-C-O-C(-N)=O)-C2-C(-C(-N)=C-C(-C-1=2)=O)=O
#   query=CHEMBL1379378 num hits=69 minimum score=0.96 
#  Using CHEMBL1379378 CHEMBL547656 CHEMBL1363712 CHEMBL1347853 CHEMBL584840 CHEMBL1728887 CHEMBL1423920 CHEMBL1700883 CHEMBL1370286 CHEMBL1400977 CHEMBL1475340 CHEMBL1482139 CHEMBL1589957 CHEMBL580157 CHEMBL1519892 CHEMBL1471491 CHEMBL1380140 CHEMBL1404766 CHEMBL597259 CHEMBL1570778 CHEMBL1589609 CHEMBL1557133 CHEMBL581876 CHEMBL1592193 CHEMBL1610667 CHEMBL1590447 CHEMBL585462 CHEMBL1434927 CHEMBL1578317 CHEMBL1387088 CHEMBL1477695 CHEMBL1348285 CHEMBL1390566 CHEMBL1612847 CHEMBL577016 CHEMBL1607503 CHEMBL1365815 CHEMBL1574660 CHEMBL603022 CHEMBL182540 CHEMBL590180 CHEMBL585784 CHEMBL1510966 CHEMBL1553510 CHEMBL1512752 CHEMBL579305 CHEMBL585469 CHEMBL183440 CHEMBL1597715 CHEMBL1601819 CHEMBL361988 CHEMBL579620 CHEMBL1571218 CHEMBL1526157 CHEMBL578082 CHEMBL1514973 CHEMBL1483843 CHEMBL1549888 CHEMBL531826 CHEMBL578715 CHEMBL1386342 CHEMBL1480988 CHEMBL1586136 CHEMBL1551601 CHEMBL602627 CHEMBL1472671 CHEMBL1604751 CHEMBL1894553 CHEMBL181185
148 . 1 22 25 2.15 S(-C)-c1:n:c2:s:c3-C-N-C-C-c:3:c:2:c(:n:1-c1:c:c:c:c:c:1)=O
#   query=CHEMBL346196 num hits=24 minimum score=0.95 
#  Using CHEMBL346196 CHEMBL148452 CHEMBL357804 CHEMBL345275 CHEMBL208429 CHEMBL423219 CHEMBL148795 CHEMBL359308 CHEMBL148861 CHEMBL345488 CHEMBL148674 CHEMBL355944 CHEMBL148649 CHEMBL357979 CHEMBL149434 CHEMBL208315 CHEMBL345986 CHEMBL358872 CHEMBL515637 CHEMBL504813 CHEMBL436024 CHEMBL358163 CHEMBL436456 CHEMBL359148
149 . 1 24 26 0.49 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=CHEMBL212511 num hits=2 minimum score=0.97 
#  Using CHEMBL212511 CHEMBL210290
150 . 1 24 26 0.21 S(-C)-c1:c:c:c(-C2-N-C(-N-C(-C)=C-2-C(-O-C2-C-C-C-C-2)=O)=O):c:c:1
## Total: 150/556.2s (0.3/s) Complete: 138/196.2s (0.7/s) Incomplete: 0/0.0s Fail: 12 Kill: 0
#   query=CHEMBL409274 num hits=8 minimum score=0.95 
#  Using CHEMBL409274 CHEMBL439413 CHEMBL409155 CHEMBL401702 CHEMBL403187 CHEMBL256740 CHEMBL256535 CHEMBL257818
151 . 1 27 29 0.74 s1:c2:n:c:c(-C#N):c(-N-c(:c):c:c:c:c:n:c:c):c:2:c:c:1-c1:c:c:c:c:c:1
#   query=CHEMBL1520247 num hits=2 minimum score=0.99 
#  Using CHEMBL1520247 CHEMBL1365425
152 . 1 18 20 0.24 S(-c1:c:c:c:c:c:1-Cl)-c1:n:c:n:c2:o:n:c(-C):c:2:1
#   query=CHEMBL175713 num hits=2 minimum score=0.98 
#  Using CHEMBL175713 CHEMBL177654
153 . 1 26 29 0.43 o1:n:c(-C-N-C-C-N-c2:n:c3:n:c(-c4:o:c:c:c:4):n:n:3:c(-N):n:2):c:c:1-C
#   query=CHEMBL1632572 num hits=5 minimum score=0.95 
#  Using CHEMBL1632572 CHEMBL1632571 CHEMBL1632566 CHEMBL1632573 CHEMBL1632569
154 . 1 22 24 0.18 n1(-C-C(-O)-c2:c:c:c:c:c:2):n:c(-c2:c:c:c:c:c:2):c:c:1-C-O
#   query=CHEMBL1716572 num hits=25 minimum score=0.95 
#  Using CHEMBL1716572 CHEMBL1482051 CHEMBL1885061 CHEMBL1327515 CHEMBL1866811 CHEMBL1340164 CHEMBL1372430 CHEMBL1404960 CHEMBL1716152 CHEMBL1531492 CHEMBL1712441 CHEMBL1542209 CHEMBL1512130 CHEMBL1522945 CHEMBL1336552 CHEMBL1523999 CHEMBL1306907 CHEMBL1706595 CHEMBL1315191 CHEMBL1318587 CHEMBL1350686 CHEMBL1339649 CHEMBL1904008 CHEMBL1903655 CHEMBL1592150
155 . 1 27 29 0.59 S(-c1:c:c:c:c:c:1)(-C-C1-N-C(-N-C(-c2:c:c:c:c:c:2)-C=1-C(-O-C)=O)=O)(=O)=O
#   query=CHEMBL49144 num hits=4 minimum score=0.96 
#  Using CHEMBL49144 CHEMBL49463 CHEMBL298343 CHEMBL48785
156 . 1 29 31 0.46 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=2 minimum score=0.98 
#  Using CHEMBL1830988 CHEMBL1830985
157 . 1 29 32 0.92 Cl-c1:c:c:c2:c(-N-C-c3:c:c:c:c:c:3-C-N(-C)-C-c3:c:c:c:c:c:3):c:c:n:c:2:c:1
#   query=CHEMBL1478626 num hits=33 minimum score=0.95 
#  Using CHEMBL1478626 CHEMBL1883628 CHEMBL1407636 CHEMBL1425340 CHEMBL1586374 CHEMBL1518484 CHEMBL1707636 CHEMBL1604862 CHEMBL1535987 CHEMBL1734836 CHEMBL1599814 CHEMBL1397920 CHEMBL1610160 CHEMBL1525799 CHEMBL1402854 CHEMBL1544399 CHEMBL1378340 CHEMBL1496850 CHEMBL1407665 CHEMBL1525962 CHEMBL1489865 CHEMBL1608725 CHEMBL1344338 CHEMBL1428123 CHEMBL1729006 CHEMBL1511046 CHEMBL1578361 CHEMBL1438291 CHEMBL1327777 CHEMBL1587399 CHEMBL1602024 CHEMBL1331341 CHEMBL1606003
158 . 1 23 24 0.59 N1(-c(:n):c:c)-C(-C(-O)=C(-C(-c:c:c:c)=O)-C-1-c1:c:c:c:c:c:1)=O
#   query=CHEMBL398219 num hits=9 minimum score=0.96 
#  Using CHEMBL398219 CHEMBL243126 CHEMBL242442 CHEMBL243575 CHEMBL442258 CHEMBL388702 CHEMBL243576 CHEMBL388928 CHEMBL242225
159 . 1 38 41 5.01 S(-N-c1:c:c(-C(-C)(-C)-C):c:c(-N-C(-c2:s:c3:c(-N-C(-c4:c:c:c:n:c:4)=O):c:c:c:c:3:c:2)=O):c:1-O-C)(-C)(=O)=O
#   query=CHEMBL1334554 num hits=9 minimum score=0.95 
#  Using CHEMBL1334554 CHEMBL1583940 CHEMBL1427351 CHEMBL1573497 CHEMBL1510388 CHEMBL1526875 CHEMBL1730519 CHEMBL1460235 CHEMBL1589198
160 . 1 19 20 0.32 O=c1:n:c(:c2:n(-C-C):c(-N(-C-C)-C-C):n:c:2:n:1-C)=O
#   query=CHEMBL131112 num hits=5 minimum score=0.95 
#  Using CHEMBL131112 CHEMBL130736 CHEMBL130970 CHEMBL337478 CHEMBL338225
161 . 1 23 26 0.62 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=3 minimum score=0.99 
#  Using CHEMBL416310 CHEMBL55037 CHEMBL299427
162 . 1 24 26 0.85 O=C(-N-C(-C-C)-C-C-C)-c1:c:c:c:c2:c(-N):c3:c:c:c:c:c:3:n:c:2:1
#   query=CHEMBL1819461 num hits=4 minimum score=0.96 
#  Using CHEMBL1819461 CHEMBL1819457 CHEMBL1819460 CHEMBL1819458
163 . 1 32 36 4.55 Cl-c1:c:c:c:c:c:1-N1-C-C-N(-C-C-n2:c(:c3:n:c:c(-c4:c:c:c:c:c:4):c:3:n:c:2=O)=O)-C-C-1
#   query=CHEMBL141652 num hits=31 minimum score=0.95 
#  Using CHEMBL141652 CHEMBL123493 CHEMBL120992 CHEMBL122769 CHEMBL15416 CHEMBL142644 CHEMBL142484 CHEMBL164307 CHEMBL142597 CHEMBL423458 CHEMBL275412 CHEMBL122717 CHEMBL163637 CHEMBL163119 CHEMBL422195 CHEMBL122252 CHEMBL142362 CHEMBL163589 CHEMBL171200 CHEMBL356961 CHEMBL159971 CHEMBL161983 CHEMBL170419 CHEMBL171308 CHEMBL162121 CHEMBL165112 CHEMBL162616 CHEMBL350787 CHEMBL358570 CHEMBL161145 CHEMBL162117
164 . 1 24 25 0.95 O-C(-c1:c(:c2:c:c(-F):c(-N(-C-C)-C-C):c(-C(-F)-F):c:2:n(-C):c:1)=O)=O
#   query=CHEMBL193034 num hits=33 minimum score=0.95 
#  Using CHEMBL193034 CHEMBL234130 CHEMBL181102 CHEMBL393955 CHEMBL233948 CHEMBL233949 CHEMBL392715 CHEMBL393956 CHEMBL231680 CHEMBL392090 CHEMBL393936 CHEMBL231894 CHEMBL392484 CHEMBL233950 CHEMBL234578 CHEMBL234160 CHEMBL233743 CHEMBL442075 CHEMBL231895 CHEMBL231681 CHEMBL392274 CHEMBL233742 CHEMBL194447 CHEMBL234161 CHEMBL183536 CHEMBL234369 CHEMBL234370 CHEMBL233515 CHEMBL370298 CHEMBL391066 CHEMBL233719 CHEMBL232877 CHEMBL233730
165 . 1 28 30 2.00 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)(-c(:n:c):c)(=O)=O
#   query=CHEMBL517866 num hits=3 minimum score=0.95 
#  Using CHEMBL517866 CHEMBL1808302 CHEMBL353357
166 . 1 18 20 0.45 N1(-C)-C-C-C2(-c3:c:c:c:c(-O):c:3)-C(-O)-C-C-C-1-C-2
#   query=CHEMBL1729198 num hits=4 minimum score=0.96 
#  Using CHEMBL1729198 CHEMBL1549596 CHEMBL1354799 CHEMBL1433674
167 . 1 29 31 0.43 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=CHEMBL159564 num hits=29 minimum score=0.95 
#  Using CHEMBL159564 CHEMBL161247 CHEMBL159309 CHEMBL159862 CHEMBL351679 CHEMBL441100 CHEMBL163430 CHEMBL160100 CHEMBL161273 CHEMBL159863 CHEMBL159534 CHEMBL160099 CHEMBL161073 CHEMBL350624 CHEMBL161470 CHEMBL114082 CHEMBL1331045 CHEMBL159289 CHEMBL46518 CHEMBL252743 CHEMBL159872 CHEMBL276083 CHEMBL423422 CHEMBL159748 CHEMBL67464 CHEMBL124194 CHEMBL1683645 CHEMBL75330 CHEMBL1683647
168 . 1 20 22 0.83 O1-c2: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=2 minimum score=0.95 
#  Using CHEMBL417543 CHEMBL133592
169 . 1 38 39 0.14 N(-C(-C(-N-C(-C-N-C(-C-N-C(-C(-N)-C-c1:c:c:c:c:c:1)=O)=O)=O)-C-c1:c:c:c:c:c:1)=O)-C(-C(-O)-C)-C(-N)=O
#   query=CHEMBL1669577 num hits=4 minimum score=0.96 
#  Using CHEMBL1669577 CHEMBL1669575 CHEMBL256214 CHEMBL1086887
170 . 1 16 17 0.06 O1-c2:c:c(-C=C-C-C-C-C-C):c:c:c:2-O-C-1
#   query=CHEMBL1080250 num hits=2 minimum score=0.96 
#  Using CHEMBL1080250 CHEMBL1080248
171 . 1 19 21 0.23 N(-C-C)-C(-c1:c:c2:c:c:c3:o:c:c:c:3:c:2:o:c:1=O)=O
#   query=CHEMBL1608662 num hits=5 minimum score=0.95 
#  Using CHEMBL1608662 CHEMBL1399410 CHEMBL1325255 CHEMBL1363429 CHEMBL426687
172 . 1 21 23 0.20 s1:c2-C-C-C-C-c:2:c(-C(-N)=O):c:1-N-C(-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1720632 num hits=6 minimum score=0.96 
#  Using CHEMBL1720632 CHEMBL1378779 CHEMBL1515632 CHEMBL1417520 CHEMBL1364508 CHEMBL1463895
173 . 1 19 21 0.30 s1:c:c:c2-C3(-N-C(-N(-C-C(-N)=O)-C-3=O)=O)-C-C-C-c:1:2
#   query=CHEMBL77666 num hits=2 minimum score=0.96 
#  Using CHEMBL77666 CHEMBL78031
174 . 1 40 42 0.36 P(-O)(-C-c1:c:c:c(-C-c2:c:c:c:c:c:2-C):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=CHEMBL1469913 num hits=5 minimum score=0.95 
#  Using CHEMBL1469913 CHEMBL1454602 CHEMBL1612940 CHEMBL1596909 CHEMBL1726545
175 . 1 20 22 0.25 S-c1:n:n:c(-C-O-c2:c:c:c:c:c:2):n:1-c1:c:c:c:c:c:1
## Total: 175/577.9s (0.3/s) Complete: 163/217.9s (0.7/s) Incomplete: 0/0.0s Fail: 12 Kill: 0
#   query=CHEMBL604039 num hits=5 minimum score=0.96 
#  Using CHEMBL604039 CHEMBL602947 CHEMBL592276 CHEMBL592275 CHEMBL1830921
176 . 1 20 22 0.27 O1-C(-C-O)-C(-N=N=N)-C-C-1-n1:c:n:c2:c(-N):n:c:n:c:1:2
#   query=CHEMBL355780 num hits=100 minimum score=0.96 
#  Using CHEMBL355780 CHEMBL276556 CHEMBL416621 CHEMBL274945 CHEMBL171553 CHEMBL145477 CHEMBL145846 CHEMBL60397 CHEMBL284832 CHEMBL368809 CHEMBL116659 CHEMBL41917 CHEMBL127996 CHEMBL278250 CHEMBL1201892 CHEMBL1204184 CHEMBL173984 CHEMBL368469 CHEMBL279123 CHEMBL53900 CHEMBL366496 CHEMBL417924 CHEMBL52890 CHEMBL293948 CHEMBL273801 CHEMBL54112 CHEMBL263314 CHEMBL263589 CHEMBL374959 CHEMBL405058 CHEMBL414466 CHEMBL413404 CHEMBL384588 CHEMBL407604 CHEMBL415829 CHEMBL1207517 CHEMBL170516 CHEMBL611831 CHEMBL611833 CHEMBL605269 CHEMBL265348 CHEMBL118101 CHEMBL18408 CHEMBL118486 CHEMBL292010 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL499925 CHEMBL440258 CHEMBL1207820 CHEMBL413403 CHEMBL218775 CHEMBL263464 CHEMBL266042 CHEMBL268828 CHEMBL386533 CHEMBL386790 CHEMBL404974 CHEMBL412043 CHEMBL409616 CHEMBL406741 CHEMBL437228 CHEMBL437993 CHEMBL440071 CHEMBL442520
177 . 1 6 5 0.11 c(-C)(:c:c):c-C
#   query=CHEMBL347685 num hits=3 minimum score=0.96 
#  Using CHEMBL347685 CHEMBL129 CHEMBL245888
178 . 1 19 20 0.11 O1-C(-C-O)-C(-N=N=N)-C-C-1-n1:c:c(-C):c(:n:c:1=O)=O
#   query=CHEMBL248058 num hits=9 minimum score=0.95 
#  Using CHEMBL248058 CHEMBL397774 CHEMBL245737 CHEMBL248380 CHEMBL248059 CHEMBL439572 CHEMBL245937 CHEMBL246799 CHEMBL247973
179 . 1 32 35 3.05 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=3 minimum score=0.98 
#  Using CHEMBL1460837 CHEMBL1541193 CHEMBL1324498
180 . 1 26 29 0.88 S(-N(-C-C)-C-C)(-c1:c:c:c:c(-c2:n:c3-c4:c:c:c:c:c:4-C-n:3:n:2):c:1)(=O)=O
#   query=CHEMBL1240738 num hits=34 minimum score=0.95 
#  Using CHEMBL1240742 CHEMBL1240736 CHEMBL1240738 CHEMBL1240740 CHEMBL1240741 CHEMBL1240743 CHEMBL431874 CHEMBL262166 CHEMBL313122 CHEMBL314239 CHEMBL147908 CHEMBL313056 CHEMBL1240737 CHEMBL1240739 CHEMBL412065 CHEMBL86737 CHEMBL87724 CHEMBL326982 CHEMBL87243 CHEMBL87252 CHEMBL1076958 CHEMBL216933 CHEMBL1222069 CHEMBL314411 CHEMBL149091 CHEMBL315658 CHEMBL316092 CHEMBL315047 CHEMBL313382 CHEMBL21253 CHEMBL146155 CHEMBL85341 CHEMBL323450 CHEMBL609471
181 . 1 28 27 0.54 N(-C(-C(-N-C(-C(-N-C(-C(-N)-C-C)=O)-C)=O)-C)=O)-C(-C-C-C)-C(-N-C(-C)-C=O)=O
#   query=CHEMBL18378 num hits=4 minimum score=0.96 
#  Using CHEMBL18378 CHEMBL18472 CHEMBL18717 CHEMBL18612
182 F -1 -1 -1 30.00 -
#   query=CHEMBL1888159 num hits=2 minimum score=0.97 
#  Using CHEMBL1888159 CHEMBL1361723
183 . 1 29 32 0.56 N1(-C-C-N(-C(-c2:c:c:c:c:c:2-O-C-c2:c:c:c:c:c:2)=O)-C-C-1)-C(-c1:o:c:c:c:1)=O
#   query=CHEMBL269631 num hits=3 minimum score=0.96 
#  Using CHEMBL269631 CHEMBL280022 CHEMBL418536
184 . 1 15 17 0.20 N1-C-C-N=C-1-c1:c:c:c:c2:c:c:c:c:c:2:1
#   query=CHEMBL1645351 num hits=2 minimum score=1.00 
#  Using CHEMBL1645351 CHEMBL1771388
185 . 1 29 32 0.62 s1:c2:n:c3:c:c:c(-C-N(-C)-C-C-O-C):c:c:3:n:2:c:c:1-C(-N(-C)-C1-C-C-C-C-C-1)=O
#   query=CHEMBL1420825 num hits=2 minimum score=0.99 
#  Using CHEMBL1420825 CHEMBL1460431
186 . 1 22 22 0.04 N(-O)(-c1:c:c:c(-O):c(-N-C(-C-C-C(-C-C-C)-C(-O)=O)=O):c:1)=O
#   query=CHEMBL56708 num hits=3 minimum score=0.98 
#  Using CHEMBL55367 CHEMBL56708 CHEMBL292429
187 . 1 25 26 0.07 N1-C(-C=C-C-C-C=C-C=C(-C)-C-C-C(-O-C)-C-C)-C-S-C=1-C1-C-C-1-C
#   query=CHEMBL1082588 num hits=14 minimum score=0.96 
#  Using CHEMBL1082588 CHEMBL1083241 CHEMBL1083245 CHEMBL1086430 CHEMBL1083240 CHEMBL1082589 CHEMBL1083242 CHEMBL1082587 CHEMBL1083244 CHEMBL1083243 CHEMBL1082591 CHEMBL1082590 CHEMBL1083239 CHEMBL1082585
188 . 1 55 55 0.26 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=CHEMBL597415 num hits=4 minimum score=0.95 
#  Using CHEMBL597415 CHEMBL598439 CHEMBL597414 CHEMBL597212
189 . 1 24 27 0.51 Cl-c1:c:c:c:c:c:1-C-C1(-N)-C-C-N(-c2:n:c:n:c3:n:c:c:c:3:2)-C-C-1
#   query=CHEMBL75167 num hits=2 minimum score=0.95 
#  Using CHEMBL75167 CHEMBL73912
190 . 1 24 26 0.30 Cl-c1:c:c:c(-O-C-C):c(-c2:n:c(-N):n:c(-N-c3:c:c:c:c:c:3):c:2):c:1
#   query=CHEMBL241750 num hits=18 minimum score=0.96 
#  Using CHEMBL241750 CHEMBL475740 CHEMBL241540 CHEMBL288280 CHEMBL241539 CHEMBL514140 CHEMBL391724 CHEMBL239192 CHEMBL85452 CHEMBL241749 CHEMBL1632643 CHEMBL454923 CHEMBL1629808 CHEMBL551542 CHEMBL236375 CHEMBL1775038 CHEMBL1629809 CHEMBL1775039
191 . 1 28 31 1.43 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=3 minimum score=0.99 
#  Using CHEMBL404603 CHEMBL407578 CHEMBL521680
192 . 1 23 25 0.27 O1-c2:c:c(-C=C-C(-c3:c(-O):c:c(-O):c:c:3-O-C)=O):c:c:c:2-O-C-1
#   query=CHEMBL1702554 num hits=2 minimum score=0.95 
#  Using CHEMBL1702554 CHEMBL1887969
193 . 1 20 23 0.38 N1(-C-c2:c:c:c:c:c:2)-C-C-C2-c3:c:c:c(-Cl):c:c:3-C-1-C-2
#   query=CHEMBL1822660 num hits=6 minimum score=0.96 
#  Using CHEMBL1822660 CHEMBL1822657 CHEMBL1822661 CHEMBL1822656 CHEMBL1822659 CHEMBL1822642
194 . 1 40 44 27.97 S(-c1:c:c:c(-N-C(-C-N(-C-C-O)-C-C-O-c2:c:c:c:c:c:2)=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=5 minimum score=0.95 
#  Using CHEMBL300544 CHEMBL58440 CHEMBL293815 CHEMBL285750 CHEMBL553116
195 . 1 31 34 2.82 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=100 minimum score=0.96 
#  Using CHEMBL1651417 CHEMBL1651416 CHEMBL556795 CHEMBL1651418 CHEMBL438139 CHEMBL583207 CHEMBL1651421 CHEMBL1651422 CHEMBL492606 CHEMBL504773 CHEMBL509324 CHEMBL518601 CHEMBL1651415 CHEMBL555742 CHEMBL394528 CHEMBL396241 CHEMBL390463 CHEMBL1651420 CHEMBL582805 CHEMBL506039 CHEMBL558707 CHEMBL508370 CHEMBL1651423 CHEMBL506868 CHEMBL555196 CHEMBL503015 CHEMBL517992 CHEMBL464992 CHEMBL505740 CHEMBL500174 CHEMBL526883 CHEMBL390233 CHEMBL509574 CHEMBL513962 CHEMBL1561829 CHEMBL263314 CHEMBL263589 CHEMBL374959 CHEMBL405058 CHEMBL414466 CHEMBL413404 CHEMBL384588 CHEMBL407604 CHEMBL415829 CHEMBL1207517 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL499925 CHEMBL440258 CHEMBL1207820 CHEMBL413403 CHEMBL218775 CHEMBL263464 CHEMBL266042 CHEMBL268828 CHEMBL386533 CHEMBL386790 CHEMBL404974 CHEMBL412043 CHEMBL409616 CHEMBL407914 CHEMBL406741 CHEMBL437228 CHEMBL437993 CHEMBL440071
196 . 1 6 5 0.10 C(-C)(-C)-C-C-C
#   query=CHEMBL546070 num hits=3 minimum score=0.97 
#  Using CHEMBL546070 CHEMBL534645 CHEMBL546776
197 . 1 34 35 0.65 S(-N-C(-C-C)-C-N(-C)-C-C-C-C-C)(-c1:c:c:c(-C(-N-c2:c:c:c(-C(-F)(-F)-F):c:c:2)=O):c:c:1)(=O)=O
#   query=CHEMBL1790844 num hits=2 minimum score=0.97 
#  Using CHEMBL1790844 CHEMBL326539
198 . 1 41 43 0.95 S1-S-C-C(-N-C(-C2-N(-C-C-C-2)-C(-C(-N-C(-C(-N-C(-C(-N-C(-C)=O)-C-c2:c:c:c(-O):c:c:2)=O)-C-1)=O)-C-O)=O)=O)-C(-O)=O
#   query=CHEMBL1437642 num hits=6 minimum score=0.95 
#  Using CHEMBL1437642 CHEMBL1590846 CHEMBL1443853 CHEMBL1417637 CHEMBL1514151 CHEMBL1553775
199 . 1 30 34 4.32 o1:c(:c2:c:n:n(-C-C(-N3-C-C-N(-c4:c:c:c:c:c:4)-C-C-3)=O):c:2:c2:c:c(-C):c:c:c:1:2)=O
#   query=CHEMBL561595 num hits=48 minimum score=0.95 
#  Using CHEMBL561595 CHEMBL564632 CHEMBL560533 CHEMBL550867 CHEMBL561536 CHEMBL557521 CHEMBL562889 CHEMBL562885 CHEMBL556228 CHEMBL550665 CHEMBL554932 CHEMBL554064 CHEMBL556502 CHEMBL564284 CHEMBL564878 CHEMBL557048 CHEMBL551406 CHEMBL549588 CHEMBL564964 CHEMBL557251 CHEMBL562535 CHEMBL561876 CHEMBL551674 CHEMBL556917 CHEMBL559743 CHEMBL551609 CHEMBL560199 CHEMBL559943 CHEMBL551877 CHEMBL552275 CHEMBL557658 CHEMBL563059 CHEMBL550193 CHEMBL563332 CHEMBL562140 CHEMBL549852 CHEMBL562685 CHEMBL560003 CHEMBL556086 CHEMBL564491 CHEMBL563169 CHEMBL558134 CHEMBL563950 CHEMBL564462 CHEMBL560936 CHEMBL558852 CHEMBL562277 CHEMBL551336
200 . 1 25 28 2.37 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)-C-1=O
## Total: 200/656.7s (0.3/s) Complete: 187/266.7s (0.7/s) Incomplete: 0/0.0s Fail: 13 Kill: 0
#   query=CHEMBL1863018 num hits=3 minimum score=0.96 
#  Using CHEMBL1863018 CHEMBL1863280 CHEMBL1862815
201 . 1 33 36 2.25 O=C(-N1-C-C-C(-N-C(-c2:c:c:c(-C(-F)(-F)-F):c:c:2)-c2:c:c:c:n:c:2)-C-C-1)-c1:n(-C):n:c(-C):c:1
#   query=CHEMBL1092461 num hits=2 minimum score=0.98 
#  Using CHEMBL1092461 CHEMBL271519
202 . 1 24 26 0.32 O=C(-N-c1:c:c:c(-N2-C-C-N(-C-C)-C-C-2):c(-Cl):c:1)-c1:c:c:c:c:c:1
#   query=CHEMBL396113 num hits=3 minimum score=0.96 
#  Using CHEMBL396113 CHEMBL239793 CHEMBL239789
203 F -1 -1 -1 30.00 -
#   query=CHEMBL1553880 num hits=100 minimum score=0.96 
#  Using CHEMBL1553880 CHEMBL1434210 CHEMBL1436609 CHEMBL1516218 CHEMBL1515055 CHEMBL1869358 CHEMBL1868738 CHEMBL1371867 CHEMBL1866534 CHEMBL1354792 CHEMBL1512842 CHEMBL1374307 CHEMBL1330688 CHEMBL1594315 CHEMBL1721804 CHEMBL1395479 CHEMBL1322333 CHEMBL1402921 CHEMBL1891047 CHEMBL1612794 CHEMBL1711896 CHEMBL1735245 CHEMBL1874970 CHEMBL1317258 CHEMBL1605506 CHEMBL1372013 CHEMBL1489613 CHEMBL1567237 CHEMBL1394301 CHEMBL1872624 CHEMBL1486060 CHEMBL1446552 CHEMBL1337980 CHEMBL1590610 CHEMBL1597313 CHEMBL1890080 CHEMBL1556809 CHEMBL1512832 CHEMBL1358185 CHEMBL1314758 CHEMBL1316289 CHEMBL1403549 CHEMBL1476272 CHEMBL1354939 CHEMBL1338464 CHEMBL1398453 CHEMBL1521316 CHEMBL1474293 CHEMBL1591235 CHEMBL1496616 CHEMBL1394543 CHEMBL1604069 CHEMBL1355579 CHEMBL1495455 CHEMBL1562649 CHEMBL1435810 CHEMBL1482229 CHEMBL1595630 CHEMBL1554281 CHEMBL1443185 CHEMBL1894887 CHEMBL1427569 CHEMBL1335765 CHEMBL1442579 CHEMBL1732329 CHEMBL1493828 CHEMBL1703502 CHEMBL1315545 CHEMBL1403365 CHEMBL1461611 CHEMBL1436827 CHEMBL1325283 CHEMBL1449221 CHEMBL1329040 CHEMBL1321321 CHEMBL1330554 CHEMBL1868560 CHEMBL1355872 CHEMBL1713243 CHEMBL1551360 CHEMBL1901176 CHEMBL1355939 CHEMBL1558782 CHEMBL1452348 CHEMBL1377139 CHEMBL1433549 CHEMBL1554024 CHEMBL1475679 CHEMBL1358815 CHEMBL1715406 CHEMBL1724772 CHEMBL1532654 CHEMBL1557070 CHEMBL1554195 CHEMBL1444694 CHEMBL1475296 CHEMBL1446223 CHEMBL1557880 CHEMBL1736688 CHEMBL1867993
204 . 1 21 23 0.85 s1:c2:n(-C-C):c(:n(-c3:c:c:c:c:c:3):c(:c:2:c(-C):c:1-C)=O)=O
#   query=CHEMBL1669371 num hits=100 minimum score=0.95 
#  Using CHEMBL1669371 CHEMBL1669372 CHEMBL1669363 CHEMBL1669364 CHEMBL1669365 CHEMBL1669366 CHEMBL1669373 CHEMBL1782978 CHEMBL1669374 CHEMBL1782979 CHEMBL1289594 CHEMBL575821 CHEMBL1289801 CHEMBL1289698 CHEMBL1289699 CHEMBL1782980 CHEMBL118315 CHEMBL1782981 CHEMBL1289487 CHEMBL1289253 CHEMBL1289593 CHEMBL1289369 CHEMBL1289370 CHEMBL1289486 CHEMBL15129 CHEMBL142913 CHEMBL331987 CHEMBL15170 CHEMBL1210954 CHEMBL1778376 CHEMBL1212948 CHEMBL1782982 CHEMBL1778377 CHEMBL1782983 CHEMBL1818712 CHEMBL1818720 CHEMBL141514 CHEMBL102442 CHEMBL1818718 CHEMBL1290025 CHEMBL1289802 CHEMBL1818713 CHEMBL1818721 CHEMBL1818719 CHEMBL1200735 CHEMBL1289915 CHEMBL105639 CHEMBL104989 CHEMBL323364 CHEMBL1290127 CHEMBL316991 CHEMBL1289914 CHEMBL15071 CHEMBL317853 CHEMBL104441 CHEMBL106279 CHEMBL1290024 CHEMBL15426 CHEMBL31 CHEMBL1818704 CHEMBL138046 CHEMBL1818715 CHEMBL1818714 CHEMBL279381 CHEMBL1818705 CHEMBL553777 CHEMBL95297 CHEMBL1818722 CHEMBL138421 CHEMBL15372 CHEMBL563211 CHEMBL104882 CHEMBL390003 CHEMBL1818724 CHEMBL123545 CHEMBL1818710 CHEMBL1778385 CHEMBL1778384 CHEMBL104145 CHEMBL171343 CHEMBL172043 CHEMBL556360 CHEMBL395556 CHEMBL1688949 CHEMBL230600 CHEMBL278184 CHEMBL430148 CHEMBL108828 CHEMBL1818706 CHEMBL461371 CHEMBL418355 CHEMBL1818716 CHEMBL1818711 CHEMBL387837 CHEMBL15521 CHEMBL1818717 CHEMBL14714 CHEMBL104743 CHEMBL1818708 CHEMBL1276635
205 . 1 24 25 5.28 F-c1:c:c2:c(:c(-C(-O)=O):c:n(-C-C):c:2:c(-O-C):c:1-N(-C-C)-C-C)=O
#   query=CHEMBL1783735 num hits=2 minimum score=0.96 
#  Using CHEMBL1783735 CHEMBL608393
206 . 1 23 25 0.36 F-c1:c:c(-N):c(-C(-N-c2:s:c:c:n:2)=O):c:c:1-S-c1:n:c:c:n:1-C
#   query=CHEMBL1760050 num hits=2 minimum score=0.97 
#  Using CHEMBL1760050 CHEMBL1760052
207 . 1 26 29 0.57 O(-C)-c1:c:c:c:c(-N-c2:n:c:c:c(-N-c3:c:c4:c:c:c:c:c:4:n:c:3):n:2):c:1
#   query=CHEMBL259100 num hits=40 minimum score=0.95 
#  Using CHEMBL500527 CHEMBL1083581 CHEMBL51803 CHEMBL71392 CHEMBL231993 CHEMBL232229 CHEMBL234068 CHEMBL259423 CHEMBL390121 CHEMBL390236 CHEMBL390431 CHEMBL390237 CHEMBL266259 CHEMBL259100 CHEMBL1643577 CHEMBL1643578 CHEMBL232221 CHEMBL232220 CHEMBL1085957 CHEMBL1085954 CHEMBL554802 CHEMBL558552 CHEMBL20605 CHEMBL49842 CHEMBL302345 CHEMBL304547 CHEMBL351971 CHEMBL302569 CHEMBL69756 CHEMBL304315 CHEMBL66959 CHEMBL159531 CHEMBL302099 CHEMBL304851 CHEMBL554083 CHEMBL556520 CHEMBL555883 CHEMBL305517 CHEMBL304979 CHEMBL68098
208 . 1 28 28 0.25 N(-C(-C-C-C-C-C-C-C)=O)-C(-C-O-C1-O-C(-C)-C(-O)-C(-O)-C-1-O)-C(-O)-C-C-C
#   query=CHEMBL1473737 num hits=4 minimum score=0.95 
#  Using CHEMBL1473737 CHEMBL1473702 CHEMBL1477439 CHEMBL1447886
209 . 1 24 26 0.26 S(-c1:c2:c:c:c:c:c:2:n(-C-C(-N-C)=O):c:1)(-C-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL1338974 num hits=2 minimum score=0.99 
#  Using CHEMBL1338974 CHEMBL1414854
210 . 1 24 25 0.07 S(-c1:n:c(-O):c(-C):n:n:1)-C-C(-N-c1:s:c(-C):c(-C):c:1-C(-O-C)=O)=O
#   query=CHEMBL80020 num hits=5 minimum score=0.96 
#  Using CHEMBL80020 CHEMBL309473 CHEMBL79967 CHEMBL80019 CHEMBL309951
211 . 1 15 15 0.03 N(-C)-C(-C-C-n1:c:c:c(:c(-O):c:1-C)=O)=O
#   query=CHEMBL413277 num hits=100 minimum score=0.99 
#  Using CHEMBL413277 CHEMBL122895 CHEMBL123278 CHEMBL123363 CHEMBL123829 CHEMBL420327 CHEMBL332857 CHEMBL122141 CHEMBL333490 CHEMBL123484 CHEMBL331860 CHEMBL332863 CHEMBL263744 CHEMBL333561 CHEMBL123230 CHEMBL121780 CHEMBL123815 CHEMBL332997 CHEMBL332386 CHEMBL331679 CHEMBL124351 CHEMBL332859 CHEMBL123418 CHEMBL134380 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL1711419 CHEMBL336650 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL268814 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL409046 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL413230 CHEMBL436898 CHEMBL437607 CHEMBL454044 CHEMBL468719 CHEMBL467872 CHEMBL1207498 CHEMBL524689 CHEMBL525264 CHEMBL1165669 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL438542 CHEMBL413404 CHEMBL414770 CHEMBL412044 CHEMBL508136 CHEMBL384588 CHEMBL386908 CHEMBL385985 CHEMBL268154 CHEMBL408473 CHEMBL410987
212 . 1 5 4 0.09 C(-C)(-C)-C-C
#   query=CHEMBL437574 num hits=2 minimum score=1.00 
#  Using CHEMBL437574 CHEMBL391220
213 . 1 40 44 8.81 N1(-C)-C-C-C-C-1-c1:c:c:c:n(-C-C-C-C#C-c2:c:c:c:c(-C#C-C-C-C-n3:c:c:c:c(-C4-N(-C)-C-C-C-4):c:3):c:2):c:1
#   query=CHEMBL218375 num hits=5 minimum score=0.95 
#  Using CHEMBL218375 CHEMBL218369 CHEMBL217984 CHEMBL374527 CHEMBL222020
214 . 1 35 38 2.53 S(-N-C1-C-C-N(-C(-O-C-C)=O)-C-C-1)(-c1:c:c:c(-N-C(-c2:c:c:c:c:c:2-C)=O):c2:c:c:c:c:c:2:1)(=O)=O
#   query=CHEMBL220914 num hits=3 minimum score=0.95 
#  Using CHEMBL220914 CHEMBL221910 CHEMBL218154
215 . 1 22 26 1.15 N1(-C-C-C2(-O-C3(-O-O-2)-C2-C-C4-C-C(-C-2)-C-C-3-C-4)-C-C-1)-C(-C)=O
#   query=CHEMBL130791 num hits=42 minimum score=0.95 
#  Using CHEMBL42740 CHEMBL130791 CHEMBL162564 CHEMBL452902 CHEMBL179946 CHEMBL275208 CHEMBL386887 CHEMBL505975 CHEMBL388265 CHEMBL118681 CHEMBL242974 CHEMBL242981 CHEMBL333357 CHEMBL453689 CHEMBL325230 CHEMBL387816 CHEMBL164355 CHEMBL15100 CHEMBL243200 CHEMBL359788 CHEMBL331653 CHEMBL1161991 CHEMBL159391 CHEMBL438833 CHEMBL120023 CHEMBL1161990 CHEMBL266988 CHEMBL242984 CHEMBL495997 CHEMBL43791 CHEMBL17951 CHEMBL242089 CHEMBL163808 CHEMBL1643492 CHEMBL412921 CHEMBL503303 CHEMBL1161419 CHEMBL390914 CHEMBL334661 CHEMBL304089 CHEMBL36631 CHEMBL242087
216 . 1 18 18 0.28 N(-C(-C(-N-C-C)-C)=O)-C(-C=O)-C-c1:c:c:c:c:c:1
#   query=CHEMBL529457 num hits=2 minimum score=0.96 
#  Using CHEMBL529457 CHEMBL545860
217 . 1 24 27 0.48 s1:c(-c2:c:c:c:c:c:2):c:c:c:1-c1:n:c2:c:c:c(-C(-F)(-F)-F):c:c:2:n:1
#   query=CHEMBL1350360 num hits=4 minimum score=0.95 
#  Using CHEMBL1350360 CHEMBL1410547 CHEMBL1488719 CHEMBL1508485
218 . 1 20 21 0.14 N1-C(-C(-O)=C(-C(-O-C)=O)-C=1-C)=C-c1:c:c:c:c(-O-C):c:1
#   query=CHEMBL250619 num hits=3 minimum score=0.99 
#  Using CHEMBL250619 CHEMBL248622 CHEMBL248624
219 . 1 28 30 1.35 O(-C(-C)=O)-C(-C-C1-C(-C-C-C2-C(-C)(-C-O)-C(-O)-C-C-C-2-1-C)=C)-C1-C(-O-C-C=1)=O
#   query=CHEMBL487215 num hits=8 minimum score=0.95 
#  Using CHEMBL487215 CHEMBL519736 CHEMBL487418 CHEMBL1414904 CHEMBL510411 CHEMBL508532 CHEMBL495475 CHEMBL1370024
220 . 1 28 31 12.73 O1-C-c2:c(-O-C):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=CHEMBL341314 num hits=7 minimum score=0.95 
#  Using CHEMBL341314 CHEMBL336978 CHEMBL337459 CHEMBL77067 CHEMBL423330 CHEMBL130401 CHEMBL130871
221 . 1 38 40 0.30 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(-N)=O)=O):c:c:1)=O
#   query=CHEMBL1669411 num hits=6 minimum score=0.96 
#  Using CHEMBL1669411 CHEMBL1669408 CHEMBL1669409 CHEMBL1669410 CHEMBL556506 CHEMBL1669427
222 . 1 22 24 0.31 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=3 minimum score=0.95 
#  Using CHEMBL471039 CHEMBL514312 CHEMBL497247
223 . 1 32 34 0.76 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-C)=N):c:c:2)=O)=O):n:c:1
#   query=CHEMBL1184499 num hits=2 minimum score=0.99 
#  Using CHEMBL1184499 CHEMBL352535
224 . 1 21 22 0.04 S(-N)(-c1:c:c:c(-C-C-n2:c(-C):c:c(-C):c:c:2-C):c:c:1)(=O)=O
#   query=CHEMBL488270 num hits=100 minimum score=0.97 
#  Using CHEMBL488270 CHEMBL447317 CHEMBL474724 CHEMBL514316 CHEMBL523597 CHEMBL515724 CHEMBL487254 CHEMBL475334 CHEMBL474927 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL394317 CHEMBL394318 CHEMBL449636 CHEMBL459042 CHEMBL507338 CHEMBL527429 CHEMBL240194 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL268814 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL409046 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL413230 CHEMBL436898 CHEMBL437607 CHEMBL454044 CHEMBL468719 CHEMBL467872 CHEMBL1207498 CHEMBL524689 CHEMBL525264 CHEMBL1165669 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL438542 CHEMBL413404 CHEMBL414770 CHEMBL412044 CHEMBL508136 CHEMBL384588 CHEMBL386908 CHEMBL385985 CHEMBL268154 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL407604 CHEMBL415378 CHEMBL500136 CHEMBL413822 CHEMBL407705 CHEMBL386208 CHEMBL406224 CHEMBL406174 CHEMBL411198
225 . 1 5 4 0.08 c(-C)(:c):c:c
## Total: 225/725.9s (0.3/s) Complete: 211/305.9s (0.7/s) Incomplete: 0/0.0s Fail: 14 Kill: 0
#   query=CHEMBL1328212 num hits=12 minimum score=0.95 
#  Using CHEMBL1328212 CHEMBL1547357 CHEMBL1709458 CHEMBL1888996 CHEMBL1314313 CHEMBL1355072 CHEMBL1317157 CHEMBL1322378 CHEMBL1903638 CHEMBL1710081 CHEMBL1899060 CHEMBL1435144
226 . 1 30 32 0.54 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=CHEMBL415027 num hits=63 minimum score=0.95 
#  Using CHEMBL415027 CHEMBL1615568 CHEMBL293210 CHEMBL1206663 CHEMBL1207807 CHEMBL441046 CHEMBL59788 CHEMBL1205156 CHEMBL417391 CHEMBL1207582 CHEMBL294080 CHEMBL1206670 CHEMBL59803 CHEMBL1205158 CHEMBL303782 CHEMBL1206753 CHEMBL435583 CHEMBL1207744 CHEMBL291373 CHEMBL1206650 CHEMBL59025 CHEMBL1205148 CHEMBL441614 CHEMBL1207814 CHEMBL61219 CHEMBL1205173 CHEMBL305553 CHEMBL1206770 CHEMBL75125 CHEMBL299289 CHEMBL1206712 CHEMBL59839 CHEMBL1205160 CHEMBL73195 CHEMBL431518 CHEMBL1207706 CHEMBL59815 CHEMBL1205159 CHEMBL58799 CHEMBL1205146 CHEMBL305561 CHEMBL1206772 CHEMBL60147 CHEMBL1205164 CHEMBL430749 CHEMBL1207694 CHEMBL304035 CHEMBL1206755 CHEMBL59126 CHEMBL1205151 CHEMBL307737 CHEMBL61285 CHEMBL1205175 CHEMBL60345 CHEMBL1205169 CHEMBL302688 CHEMBL1206738 CHEMBL74711 CHEMBL1205153 CHEMBL59330 CHEMBL74588 CHEMBL418504 CHEMBL1207594
227 . 1 30 32 1.01 S(-c:n:c:c)-C1-C-C-C2-N(-C(-C-2-N-C(-C(-c2:n:c(-N):s:c:2)=N-O-C)=O)=O)-C=1-C(-O)=O
#   query=CHEMBL281826 num hits=4 minimum score=0.96 
#  Using CHEMBL281826 CHEMBL20460 CHEMBL22616 CHEMBL422217
228 . 1 25 27 0.34 s1:c2:c:c:c:c:c:2:n:c:1-N-C(-c1:c:c(-C-C-C-C-C-C):c:c:c:1-O)=O
#   query=CHEMBL1411084 num hits=2 minimum score=0.96 
#  Using CHEMBL1411084 CHEMBL1487551
229 . 1 18 19 0.04 S(-c1:c:c:c:c:c:1-C(-N-c1:n:o:c(-C):c:1)=O)-C-C
#   query=CHEMBL1554124 num hits=3 minimum score=0.96 
#  Using CHEMBL1554124 CHEMBL1727186 CHEMBL1396104
230 . 1 28 30 0.39 N1(-c2:c:c:c:c:c:2-N-C(-C-1(-C)-C)=O)-C(-C-O-C(-C-C-O-c1:c:c:c:c:c:1)=O)=O
#   query=CHEMBL1080315 num hits=3 minimum score=0.95 
#  Using CHEMBL1080315 CHEMBL1080885 CHEMBL1079975
231 . 1 22 24 0.27 N1(-S(-c2:c:c:c(-C(-C)(-C)-C):c:c:2)(=O)=O)-C2-C-C(-O)-C-C-1-C-C-2
#   query=CHEMBL1335935 num hits=4 minimum score=0.95 
#  Using CHEMBL1335935 CHEMBL1511708 CHEMBL1539970 CHEMBL1496327
232 . 1 33 36 1.87 S(-N-C-C)(-c1:c:c(-O-C):c(-O-C):c:c:1-C-C-N1-C(-c2:c:c:c:c3:c:c:c:c(-C-1=O):c:3:2)=O)(=O)=O
#   query=CHEMBL1865161 num hits=2 minimum score=0.97 
#  Using CHEMBL1865161 CHEMBL1406902
233 . 1 28 29 0.09 S(-N-c1:n:c(-O-C):n:c(-O-C):c:1)(-c1:c:c:c(-N-C(-C=C-C(-O)=O)=O):c:c:1)(=O)=O
#   query=CHEMBL185430 num hits=2 minimum score=0.96 
#  Using CHEMBL185430 CHEMBL187539
234 . 1 40 44 24.48 Cl-c1:c:c:c:c(-N-C(-N(-c2:c:c:c(-O-C):c:c:2-O-C)-C-c2:n:c3:c:c:c:c:c:3:c(:n:2-N2-C-C-N(-C)-C-C-2)=O)=O):c:1
#   query=CHEMBL1609828 num hits=4 minimum score=0.95 
#  Using CHEMBL1609828 CHEMBL1720307 CHEMBL1700724 CHEMBL1557952
235 . 1 23 25 0.16 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=CHEMBL1601598 num hits=2 minimum score=0.96 
#  Using CHEMBL1601598 CHEMBL1608875
236 . 1 19 20 0.12 Cl-c1:c:c:c:c(-N-C(-c2:n:o:c(-C-C-C):c:2)=O):c:1-C
#   query=CHEMBL402652 num hits=5 minimum score=0.97 
#  Using CHEMBL402652 CHEMBL406047 CHEMBL404146 CHEMBL403422 CHEMBL403558
237 F -1 -1 -1 30.00 -
#   query=CHEMBL1370620 num hits=3 minimum score=0.96 
#  Using CHEMBL1370620 CHEMBL1300124 CHEMBL1868575
238 . 1 20 22 0.28 N1(-c2:c:c:c:c:c:2)-C(-C-C-C-1(-C#N)-c1:c:c:c:c:c:1)=O
#   query=CHEMBL496586 num hits=4 minimum score=0.96 
#  Using CHEMBL496586 CHEMBL496385 CHEMBL496384 CHEMBL498004
239 . 1 20 22 0.48 O1-c2:c:c:c3:c(-O):c:c(:o:c:3:c:2-C=C-C-1(-C-C)-C-C)=O
#   query=CHEMBL586280 num hits=5 minimum score=0.95 
#  Using CHEMBL586280 CHEMBL532884 CHEMBL529302 CHEMBL588019 CHEMBL533901
240 . 1 36 40 23.65 Cl-c1:c:c(-C2(-O-C-C-N(-C(-c3:c:c:c:c:c:3)=O)-C-2)-C-C-N2-C-C-C(-c3:c:c:c:c:c:3)-C-C-2):c:c:c:1-Cl
#   query=CHEMBL1356407 num hits=4 minimum score=0.95 
#  Using CHEMBL1356407 CHEMBL1469748 CHEMBL1442632 CHEMBL1418216
241 . 1 20 22 0.18 n1(-C-C-C):c2:c:c:c:c:c:2:n:c:1-C=C-c1:c:c:c:c:c:1
#   query=CHEMBL1444766 num hits=2 minimum score=0.97 
#  Using CHEMBL1444766 CHEMBL1490686
242 . 1 25 27 0.34 N1(-C-C-N(-C-c2:c:c:c(-O):c:c:2)-C-C-C-1=O)-C(-c1:c:c:c:c:c:1)-C-O
#   query=CHEMBL1651944 num hits=100 minimum score=0.95 
#  Using CHEMBL1651944 CHEMBL1652007 CHEMBL1652006 CHEMBL1652010 CHEMBL1598093 CHEMBL1421337 CHEMBL1499660 CHEMBL575293 CHEMBL1539310 CHEMBL1351529 CHEMBL584971 CHEMBL1486174 CHEMBL1509412 CHEMBL584970 CHEMBL572992 CHEMBL577809 CHEMBL1498430 CHEMBL574400 CHEMBL1243113 CHEMBL1346938 CHEMBL584344 CHEMBL572993 CHEMBL574854 CHEMBL1651929 CHEMBL1651930 CHEMBL573977 CHEMBL1651935 CHEMBL1651931 CHEMBL1651933 CHEMBL1652008 CHEMBL1651932 CHEMBL575511 CHEMBL1651934 CHEMBL572288 CHEMBL1243204 CHEMBL1376929 CHEMBL1557054 CHEMBL1243235 CHEMBL1095795 CHEMBL1442300 CHEMBL1243013 CHEMBL1243271 CHEMBL268814 CHEMBL409046 CHEMBL413230 CHEMBL385985 CHEMBL411973 CHEMBL1086824 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL292396 CHEMBL452819 CHEMBL459041 CHEMBL1195243 CHEMBL409210 CHEMBL406900 CHEMBL608550 CHEMBL570322 CHEMBL1243077 CHEMBL1651942 CHEMBL1243046 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880
243 . 1 6 5 0.13 C(-C)(-C)-C-C-C
#   query=CHEMBL323381 num hits=2 minimum score=0.99 
#  Using CHEMBL323381 CHEMBL325101
244 . 1 36 38 0.32 S(-N(-c1:c:c:c:c(-C(-N)=N):c:1)-C-C(-O-C)=O)(-C-C-c1:c:c:c(-c2:c:c:c:c:c:2-S(-N)(=O)=O):c:c:1)(=O)=O
#   query=CHEMBL50772 num hits=11 minimum score=0.96 
#  Using CHEMBL50772 CHEMBL431355 CHEMBL50432 CHEMBL298735 CHEMBL296371 CHEMBL296360 CHEMBL295909 CHEMBL47987 CHEMBL295865 CHEMBL47934 CHEMBL300855
245 . 1 28 31 2.17 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=CHEMBL1382340 num hits=8 minimum score=0.95 
#  Using CHEMBL1382340 CHEMBL1454494 CHEMBL1459853 CHEMBL1459346 CHEMBL1538203 CHEMBL1600522 CHEMBL1572858 CHEMBL1887287
246 . 1 25 27 0.39 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-C)=O
#   query=CHEMBL1410714 num hits=2 minimum score=0.95 
#  Using CHEMBL1410714 CHEMBL1702168
247 . 1 24 26 0.28 N(-c1:n:c:c:c:c:1)(-C-c1:o:c(-C):c:c:1)-C(-C-O-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1458890 num hits=5 minimum score=0.99 
#  Using CHEMBL1458890 CHEMBL1401466 CHEMBL1573854 CHEMBL1485925 CHEMBL1391890
248 . 1 28 31 1.22 N1(-C-c2:c:c:c:n:c:2)-C(-C(-O)=C(-C(-c2:c:c:c:c:c:2)=O)-C-1-c1:n:c:c:c:c:1)=O
#   query=CHEMBL1434829 num hits=7 minimum score=0.96 
#  Using CHEMBL1434829 CHEMBL1397901 CHEMBL1437328 CHEMBL1484093 CHEMBL1355558 CHEMBL1394414 CHEMBL1590573
249 . 1 25 28 0.80 s1:c(-C):c(-C-C):c2-C-C-N(-C-c3:c:c:c:c:c:3)-C(-c3:c:c:c:c:c:3)-c:1:2
#   query=CHEMBL218342 num hits=3 minimum score=0.99 
#  Using CHEMBL217714 CHEMBL218342 CHEMBL218916
250 . 1 51 51 0.05 O(-c1:c:c(-C-N-C-C-C-C-N):c:c:c:1-O-C-C-C-C-C-C-C-C-C=C-C-C-C-C-C-C-C-C)-C-C-C-C-C-C-C-C-C=C-C-C-C-C-C-C-C-C
## Total: 250/815.5s (0.3/s) Complete: 235/365.5s (0.6/s) Incomplete: 0/0.0s Fail: 15 Kill: 0
#   query=CHEMBL469405 num hits=2 minimum score=1.00 
#  Using CHEMBL469405 CHEMBL511779
251 . 1 19 22 0.76 O1-C(-C2-C-C-C3-C(-C-C4(-C)-C-C(-O-C-1-C-3-4-2)=O)(-C)-C)=O
#   query=CHEMBL600410 num hits=11 minimum score=0.95 
#  Using CHEMBL600410 CHEMBL604751 CHEMBL611676 CHEMBL600421 CHEMBL598120 CHEMBL599347 CHEMBL575966 CHEMBL600827 CHEMBL601449 CHEMBL600629 CHEMBL590739
252 . 1 23 25 0.29 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=2 minimum score=0.96 
#  Using CHEMBL1427771 CHEMBL1410180
253 . 1 25 27 0.35 Cl-c1:c:c:c:c:c:1-N-C(-C-n1:c(:c2:c:c:c(-N(-O)=O):c:c:2:n:c:1)=O)=O
#   query=CHEMBL1212982 num hits=10 minimum score=0.96 
#  Using CHEMBL1212982 CHEMBL1212987 CHEMBL1212993 CHEMBL1212988 CHEMBL1212986 CHEMBL1212985 CHEMBL1404018 CHEMBL1432811 CHEMBL1336351 CHEMBL1212983
254 . 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=CHEMBL1823870 num hits=4 minimum score=0.97 
#  Using CHEMBL1823870 CHEMBL1823868 CHEMBL1823866 CHEMBL1823867
255 F -1 -1 -1 30.00 -
#   query=CHEMBL1490456 num hits=6 minimum score=0.95 
#  Using CHEMBL1490456 CHEMBL1422448 CHEMBL1508810 CHEMBL1545024 CHEMBL1391309 CHEMBL1535656
256 . 1 21 23 0.55 O-C1-c2:c:c:c:c:c:2-C2-C=1-C(-c(:c):c:c:c)-C(-C)=C(-N=2)-C
#   query=CHEMBL1454880 num hits=3 minimum score=0.95 
#  Using CHEMBL1454880 CHEMBL1514718 CHEMBL1533165
257 . 1 32 36 2.07 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=CHEMBL365544 num hits=2 minimum score=0.98 
#  Using CHEMBL365544 CHEMBL194642
258 . 1 31 33 23.81 N(-C-C(-C)(-C-C-C)-C-C-C-C-C)-C(-C1(-C)-C-C-C-C2(-C)-c3:c:c(-O):c:c:c:3-C-C-C-2-1)=O
#   query=CHEMBL119330 num hits=3 minimum score=0.95 
#  Using CHEMBL119330 CHEMBL401425 CHEMBL115955
259 . 1 26 29 0.46 n1(-c2:c:c:c(-O-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=2 minimum score=0.95 
#  Using CHEMBL510128 CHEMBL508718
260 . 1 39 41 19.02 O1-C2(-C)-C(-O-C(-C=C(-C)-C)-C-1-2-C(-O-C(-C)=O)-C1-C(-C)-C(-O-C(-C)=O)-C-C(-O-C(-C)=O)-C-1(-C)-C(-O-C(-C)=O)-C)=O
#   query=CHEMBL1415446 num hits=3 minimum score=0.98 
#  Using CHEMBL1415446 CHEMBL1505101 CHEMBL1412149
261 . 1 32 36 5.84 O=C(-N1-c2:c:c:c:c:c:2-C-C-1)-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=CHEMBL295556 num hits=19 minimum score=0.95 
#  Using CHEMBL295556 CHEMBL298278 CHEMBL90725 CHEMBL45661 CHEMBL49276 CHEMBL54102 CHEMBL300925 CHEMBL50182 CHEMBL86976 CHEMBL301501 CHEMBL296819 CHEMBL50568 CHEMBL87020 CHEMBL328063 CHEMBL301552 CHEMBL86955 CHEMBL46157 CHEMBL89501 CHEMBL49162
262 . 1 27 29 0.95 Cl-c1:c:c2:n:c(-O):c(-c3:c:c:c:c:c:3):c(-O-C-C-C-C-C):c:2:c:c:1-N(-O)=O
#   query=CHEMBL1379720 num hits=7 minimum score=0.95 
#  Using CHEMBL1379720 CHEMBL1869004 CHEMBL1876800 CHEMBL1557001 CHEMBL1410296 CHEMBL1545605 CHEMBL1310738
263 . 1 21 23 0.34 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=CHEMBL395716 num hits=17 minimum score=0.95 
#  Using CHEMBL395716 CHEMBL243469 CHEMBL394369 CHEMBL244715 CHEMBL244537 CHEMBL243656 CHEMBL395717 CHEMBL244535 CHEMBL244713 CHEMBL429466 CHEMBL428922 CHEMBL397919 CHEMBL244714 CHEMBL397920 CHEMBL243657 CHEMBL243455 CHEMBL259820
264 . 1 29 32 13.91 N1-c2:c:c:c3-c4:c(-O-C):c(-O):c:c:c:4-O-C(-c:3:c:2-C(-C)=C-C-1(-C)-C)=C-c:c:c:c
#   query=CHEMBL66794 num hits=2 minimum score=0.97 
#  Using CHEMBL66794 CHEMBL1431187
265 . 1 18 18 0.02 n1(-C):c(-C):c(-C(-O-C-C)=O):c(-C):c:1-C(-O-C-C)=O
#   query=CHEMBL1800145 num hits=49 minimum score=0.95 
#  Using CHEMBL1800145 CHEMBL1090000 CHEMBL1089990 CHEMBL1089991 CHEMBL1089663 CHEMBL1090004 CHEMBL1090002 CHEMBL1800703 CHEMBL1800469 CHEMBL1089997 CHEMBL1089995 CHEMBL1800467 CHEMBL1089666 CHEMBL1089665 CHEMBL1800470 CHEMBL1800704 CHEMBL1800471 CHEMBL1089988 CHEMBL1089659 CHEMBL1089999 CHEMBL1089675 CHEMBL1089673 CHEMBL1800702 CHEMBL1089657 CHEMBL1800468 CHEMBL1090005 CHEMBL1089672 CHEMBL1089656 CHEMBL1090001 CHEMBL1800266 CHEMBL1800387 CHEMBL1800389 CHEMBL1800267 CHEMBL1800393 CHEMBL1800394 CHEMBL1800390 CHEMBL1800391 CHEMBL1800264 CHEMBL1800269 CHEMBL1800268 CHEMBL1800265 CHEMBL1800259 CHEMBL1800388 CHEMBL1800386 CHEMBL1800392 CHEMBL1800572 CHEMBL1800695 CHEMBL1800696 CHEMBL1800697
266 . 1 42 42 13.85 O-c1:c:c:c(-C-C(-N-C(-C-N-C(-C-N-C(-C-N-C-C)=O)=O)=O)-C(-N-C(-C-N)-C(-N-C(-C-C-C(-C)-C)-C(-N)=O)=O)=O):c:c:1
#   query=CHEMBL45664 num hits=2 minimum score=0.96 
#  Using CHEMBL45664 CHEMBL47911
267 . 1 31 33 0.52 N(-C-C-c1:c:c:c:c:c:1)-C(-c1:c:c(-C=C-c2:c:c(-O-C):c:c:c:2-O-C):c:c:c:1-O-C)=O
#   query=CHEMBL516778 num hits=4 minimum score=0.96 
#  Using CHEMBL516778 CHEMBL1475165 CHEMBL1331051 CHEMBL529939
268 . 1 28 31 2.61 S(-N(-C)-C-C)(-c1:c:c(-c2:n:n:c3:n:2:n:c(-C):c2:c:c:c:c:c:2:3):c:c:c:1-C)(=O)=O
#   query=CHEMBL210068 num hits=2 minimum score=0.96 
#  Using CHEMBL210068 CHEMBL377879
269 . 1 26 28 0.48 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:c:1
#   query=CHEMBL258134 num hits=5 minimum score=0.96 
#  Using CHEMBL258134 CHEMBL256239 CHEMBL273183 CHEMBL402278 CHEMBL256237
270 . 1 36 39 1.40 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-c2:c:c:c:c:c:2)=O):c:c:1)-C(-O)=O)=O
#   query=CHEMBL395255 num hits=2 minimum score=0.99 
#  Using CHEMBL395255 CHEMBL243234
271 . 1 20 22 0.21 s1:c:c(-c2:c:c:c:c:c:2):c2:c(-O):c(-C#N):c(:n(-C):c:1:2)=O
#   query=CHEMBL1437760 num hits=2 minimum score=0.99 
#  Using CHEMBL1437760 CHEMBL1728650
272 . 1 31 33 0.41 S(-c1:c:c2-O-C-C(-N-c:2:c:c:1-C)=O)(-C(-C)-C-C(-N-c1:c:c:c(-O-C):c(-O-C):c:1)=O)(=O)=O
#   query=CHEMBL1160431 num hits=3 minimum score=0.96 
#  Using CHEMBL1160431 CHEMBL1160430 CHEMBL1160448
273 . 1 47 50 0.77 P(-O-c1:c:c:c:c:c:1)(-O-c1:c:c:c:c:c:1)(-C(-N-C(-C(-N-C(-C(-N-C(-O-C-c1:c:c:c:c:c:1)=O)-C)=O)-C)=O)-c1:c:c:c(-C(-N)=N):c:c:1)=O
#   query=CHEMBL175818 num hits=10 minimum score=0.95 
#  Using CHEMBL175818 CHEMBL175298 CHEMBL359641 CHEMBL175645 CHEMBL177609 CHEMBL368827 CHEMBL426782 CHEMBL360840 CHEMBL368620 CHEMBL435099
274 . 1 28 31 2.05 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=CHEMBL1393050 num hits=3 minimum score=0.96 
#  Using CHEMBL1393050 CHEMBL383200 CHEMBL1311177
275 . 1 26 29 0.57 O=C(-N-c1:c:n(-c2:c:c:c:c:c:2):n:c:1-c1:c:c:c:c:c:1)-c1:c:c:c:c:c:1
## Total: 275/936.9s (0.3/s) Complete: 259/456.9s (0.6/s) Incomplete: 0/0.0s Fail: 16 Kill: 0
#   query=CHEMBL303467 num hits=6 minimum score=0.95 
#  Using CHEMBL303467 CHEMBL73756 CHEMBL73383 CHEMBL439942 CHEMBL73777 CHEMBL71031
276 . 1 28 31 0.92 F-c1:c:c:c(-c2:n:c(-O):o:c:2-C-C-N2-C-C-N(-c3:c:c:c:c(-Cl):c:3)-C-C-2):c:c:1
#   query=CHEMBL589978 num hits=16 minimum score=0.96 
#  Using CHEMBL589978 CHEMBL599651 CHEMBL599650 CHEMBL597192 CHEMBL589384 CHEMBL589495 CHEMBL589352 CHEMBL589405 CHEMBL589496 CHEMBL589409 CHEMBL589419 CHEMBL597801 CHEMBL590055 CHEMBL590059 CHEMBL599243 CHEMBL599652
277 . 1 18 20 0.29 N(-c1:c2:c:c:c:c:c:2:n:c2-C-C-C-C-c:2:1)-C-C-C
#   query=CHEMBL1585255 num hits=3 minimum score=0.98 
#  Using CHEMBL1585255 CHEMBL1527404 CHEMBL1568592
278 . 1 26 28 0.37 N(-C-C-O-C)-C(-C-n1:c2:c:c:c:c:c:2:c(:n(-C-c2:o:c:c:c:2):c:1=O)=O)=O
#   query=CHEMBL1570831 num hits=3 minimum score=0.96 
#  Using CHEMBL1570831 CHEMBL1609063 CHEMBL1506888
279 . 1 25 26 0.11 s1:c(-C(-N(-C)-C)=O):c(-C):c(-C#N):c:1-N-C(-c1:c:c:c:c(-N(-O)=O):c:1)=O
#   query=CHEMBL452934 num hits=55 minimum score=0.95 
#  Using CHEMBL452934 CHEMBL507664 CHEMBL505867 CHEMBL500443 CHEMBL525750 CHEMBL499957 CHEMBL525398 CHEMBL230108 CHEMBL399048 CHEMBL409556 CHEMBL429312 CHEMBL524496 CHEMBL506383 CHEMBL438115 CHEMBL437764 CHEMBL526551 CHEMBL524693 CHEMBL505174 CHEMBL510338 CHEMBL505583 CHEMBL525271 CHEMBL499993 CHEMBL229994 CHEMBL230333 CHEMBL251926 CHEMBL503354 CHEMBL510673 CHEMBL525447 CHEMBL505840 CHEMBL428331 CHEMBL437838 CHEMBL406582 CHEMBL510921 CHEMBL447434 CHEMBL525618 CHEMBL526895 CHEMBL437201 CHEMBL505996 CHEMBL524536 CHEMBL268436 CHEMBL526323 CHEMBL526165 CHEMBL439231 CHEMBL524654 CHEMBL1627325 CHEMBL425840 CHEMBL504006 CHEMBL524688 CHEMBL500968 CHEMBL430024 CHEMBL252537 CHEMBL437199 CHEMBL267034 CHEMBL438162 CHEMBL449744
280 F -1 -1 -1 30.00 -
#   query=CHEMBL1490618 num hits=5 minimum score=0.97 
#  Using CHEMBL1490618 CHEMBL1543679 CHEMBL1580444 CHEMBL1576368 CHEMBL1479238
281 . 1 36 40 9.28 S(-c1:n:n:c(-C-C-C-N2-C(-c3:c:c:c:c4:c:c:c:c(-C-2=O):c:4:3)=O):n:1-c1:c:c:c:c:c:1)-C-C(-N-C-C)=O
#   query=CHEMBL588571 num hits=8 minimum score=0.95 
#  Using CHEMBL588571 CHEMBL598684 CHEMBL578897 CHEMBL585398 CHEMBL585618 CHEMBL581695 CHEMBL603000 CHEMBL600522
282 . 1 30 32 0.58 Cl-c1:c:c:c:c(-n2:c(:c3:c:c:c:c:c:3:n:c:2-C(-N(-C-C-C-C)-C(-C-O-C)=O)-C)=O):c:1
#   query=CHEMBL1213899 num hits=8 minimum score=0.96 
#  Using CHEMBL1213899 CHEMBL1213893 CHEMBL1213897 CHEMBL1213895 CHEMBL1213898 CHEMBL1213894 CHEMBL1213892 CHEMBL1213896
283 . 1 25 28 1.14 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=CHEMBL1893097 num hits=18 minimum score=0.95 
#  Using CHEMBL1893097 CHEMBL1541659 CHEMBL1702272 CHEMBL1870488 CHEMBL1602082 CHEMBL1503011 CHEMBL1351504 CHEMBL1427562 CHEMBL1562492 CHEMBL1361405 CHEMBL1583747 CHEMBL1528679 CHEMBL1543697 CHEMBL1578913 CHEMBL1477715 CHEMBL1587493 CHEMBL1579755 CHEMBL1518604
284 . 1 25 27 0.89 O1-N=C(-c2:c:c:c:c(-N-C(-C)=O):c:2)-C-C2-1-C-C(-N(-C(-C)=O)-C-2)-C(-N)=O
#   query=CHEMBL491062 num hits=8 minimum score=0.95 
#  Using CHEMBL491062 CHEMBL489434 CHEMBL490432 CHEMBL197752 CHEMBL490050 CHEMBL370227 CHEMBL197965 CHEMBL199150
285 . 1 27 28 0.21 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=CHEMBL63405 num hits=2 minimum score=0.96 
#  Using CHEMBL63405 CHEMBL1790492
286 . 1 41 42 0.35 O-C(-C-C(-C(-C)-C)-C(-N-C(-C(-C)-C-C)-C(-N-C-c1:n:c:c:c:c:1)=O)=O)-C(-N-C(-C(-N)-C-c1:n:c:n:c:1)=O)-C-C(-C)-C
#   query=CHEMBL1861993 num hits=2 minimum score=0.96 
#  Using CHEMBL1861993 CHEMBL1862206
287 . 1 23 24 0.15 F-c1:c:c:c:c(-F):c:1-O-c1:n:c:c:c:c:1-C(-N-C-C(-C)-C)=N-O
#   query=CHEMBL1448464 num hits=12 minimum score=0.95 
#  Using CHEMBL1448464 CHEMBL1396311 CHEMBL1356955 CHEMBL1371142 CHEMBL1399961 CHEMBL1404326 CHEMBL1596239 CHEMBL1481590 CHEMBL1533309 CHEMBL1506689 CHEMBL1421089 CHEMBL1891956
288 . 1 24 26 0.39 O(-c1:c:c:c:c:c:1)-C-C(-O)-C-n1:c2:c(:n:c(:n(-C):c:2:n:c:1-N)=O)=O
#   query=CHEMBL131225 num hits=6 minimum score=0.95 
#  Using CHEMBL131225 CHEMBL131123 CHEMBL132286 CHEMBL339814 CHEMBL130917 CHEMBL130709
289 . 1 24 27 0.71 O=c1:n(-C-C-n2:c:c:n:c:2):n:c(-c2:c:c:c:c:c:2):c2:c:c:c:c:c:2:1
#   query=CHEMBL572707 num hits=2 minimum score=0.98 
#  Using CHEMBL572707 CHEMBL572941
290 . 1 37 40 1.73 O1-C(-C-O-C-C-O-c2:c:c3:o:c(-c4:c:c:c(-O):c(-O):c:4):c(-O-C):c(:c:3:c(-O):c:2)=O)-C(-O)-C(-O)-C(-O)-C-1-O
#   query=CHEMBL270490 num hits=5 minimum score=0.96 
#  Using CHEMBL270490 CHEMBL272233 CHEMBL271990 CHEMBL272454 CHEMBL394765
291 . 1 35 39 7.93 Cl-c1:c:c:c(-O-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=2 minimum score=0.96 
#  Using CHEMBL1652182 CHEMBL512402
292 . 1 24 26 0.19 O(-c1:c:c:c(-N-C(-n2:n:c(-N):c3:c:c:c:c:c:2:3)=O):c:c:1)-C-C-C-C
#   query=CHEMBL499036 num hits=10 minimum score=0.96 
#  Using CHEMBL62745 CHEMBL499036 CHEMBL497718 CHEMBL497450 CHEMBL65290 CHEMBL456643 CHEMBL302595 CHEMBL66311 CHEMBL449162 CHEMBL448187
293 . 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=8 minimum score=0.95 
#  Using CHEMBL209253 CHEMBL379817 CHEMBL210204 CHEMBL592933 CHEMBL592966 CHEMBL593182 CHEMBL596200 CHEMBL1796863
294 F -1 -1 -1 30.00 -
#   query=CHEMBL530285 num hits=100 minimum score=0.96 
#  Using CHEMBL530285 CHEMBL548518 CHEMBL1783656 CHEMBL534830 CHEMBL1782492 CHEMBL1783660 CHEMBL1783662 CHEMBL1783664 CHEMBL1783665 CHEMBL1783661 CHEMBL1782465 CHEMBL1782457 CHEMBL1783663 CHEMBL1783667 CHEMBL1782493 CHEMBL1782462 CHEMBL1782463 CHEMBL1782482 CHEMBL1783288 CHEMBL1782489 CHEMBL1783658 CHEMBL1783657 CHEMBL1782487 CHEMBL1782464 CHEMBL1782458 CHEMBL1399028 CHEMBL1782490 CHEMBL1782459 CHEMBL1782486 CHEMBL1783197 CHEMBL1782473 CHEMBL1782475 CHEMBL1782491 CHEMBL1782471 CHEMBL1782474 CHEMBL1782460 CHEMBL1782488 CHEMBL1433 CHEMBL236463 CHEMBL1200567 CHEMBL1200683 CHEMBL1782472 CHEMBL1783666 CHEMBL1783659 CHEMBL1782484 CHEMBL242074 CHEMBL1782468 CHEMBL1782466 CHEMBL1782467 CHEMBL1782461 CHEMBL532969 CHEMBL1782477 CHEMBL1782456 CHEMBL249837 CHEMBL1782476 CHEMBL1782470 CHEMBL1783291 CHEMBL1689772 CHEMBL1783290 CHEMBL236665 CHEMBL1783296 CHEMBL1783289 CHEMBL1783295 CHEMBL236878 CHEMBL1440 CHEMBL1783294 CHEMBL1783292 CHEMBL1783293 CHEMBL1782469 CHEMBL1591 CHEMBL1782483 CHEMBL1689749 CHEMBL376140 CHEMBL242073 CHEMBL1689751 CHEMBL1441971 CHEMBL1783300 CHEMBL1689776 CHEMBL1783297 CHEMBL1237124 CHEMBL1517 CHEMBL1200917 CHEMBL1783298 CHEMBL1783655 CHEMBL1326554 CHEMBL1782478 CHEMBL1689750 CHEMBL1782480 CHEMBL244587 CHEMBL1782479 CHEMBL1782485 CHEMBL1783299 CHEMBL1689756 CHEMBL395562 CHEMBL1354256 CHEMBL1782481 CHEMBL1689754 CHEMBL1689755 CHEMBL1201205 CHEMBL243975
295 F -1 -1 -1 30.00 -
#   query=CHEMBL1834725 num hits=10 minimum score=0.96 
#  Using CHEMBL1834725 CHEMBL1834729 CHEMBL1834664 CHEMBL1834727 CHEMBL1834726 CHEMBL1834722 CHEMBL1834728 CHEMBL1834724 CHEMBL1834730 CHEMBL1834723
296 . 1 25 28 0.89 [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=CHEMBL417820 num hits=4 minimum score=0.96 
#  Using CHEMBL417820 CHEMBL18093 CHEMBL17528 CHEMBL17778
297 . 1 25 27 0.36 n1(-C-c2:c:c:c:c:c:2):c2:c:c:c(-Cl):c:c:2:n:c:1-C-C(-C)(-C)-C-C(-O)=O
#   query=CHEMBL1271155 num hits=3 minimum score=0.99 
#  Using CHEMBL1271155 CHEMBL182517 CHEMBL561048
298 . 1 21 23 0.34 O1-c2:c:c(-O):c(-C):c(-O):c:2-C(-C(-O)-C-1-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1836893 num hits=14 minimum score=0.95 
#  Using CHEMBL1836893 CHEMBL1836885 CHEMBL1836883 CHEMBL1836890 CHEMBL1836891 CHEMBL1836892 CHEMBL1836886 CHEMBL1836887 CHEMBL1836879 CHEMBL1836889 CHEMBL1836894 CHEMBL1837075 CHEMBL1836888 CHEMBL1836896
299 . 1 25 27 0.94 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:1
#   query=CHEMBL1332380 num hits=2 minimum score=0.97 
#  Using CHEMBL1332380 CHEMBL1897845
300 . 1 28 31 1.23 N1(-C-C(-N-c2:c:c:c(-O):c(-O-C):c:2)=O)-C2-C-C(-O)(-c3:c:c:c:n:c:3)-C-C-1-C-C-2
## Total: 300/1057.5s (0.3/s) Complete: 281/487.5s (0.6/s) Incomplete: 0/0.0s Fail: 19 Kill: 0
#   query=CHEMBL1881076 num hits=4 minimum score=0.96 
#  Using CHEMBL1881076 CHEMBL1349754 CHEMBL1327372 CHEMBL1890945
301 . 1 32 35 2.01 O-c1:c:c:c:c(-C(-N(-c2:c:c:c:c:c:2)-C(-C-n2:n:n:c3:c:c:c:c:c:2:3)=O)-C(-N-C-C)=O):c:1
#   query=CHEMBL269539 num hits=2 minimum score=0.98 
#  Using CHEMBL269539 CHEMBL268226
302 . 1 29 33 1.42 S(-N-C1-C-C-N(-C-c2:n:c3-c(:n:c:c:c:3):c:2)-C-1=O)(-c1:s:c2:n:c:c:c:c:2:c:1)(=O)=O
#   query=CHEMBL537627 num hits=7 minimum score=0.95 
#  Using CHEMBL537627 CHEMBL536720 CHEMBL558809 CHEMBL556602 CHEMBL556776 CHEMBL541889 CHEMBL161868
303 . 1 20 22 0.28 s1:n(-c2:c:c:c:c:c:2):c(-c2:c:c:c:c:c:2):n:c:1=N-C-C
#   query=CHEMBL1429147 num hits=2 minimum score=0.99 
#  Using CHEMBL1429147 CHEMBL1894121
304 . 1 22 24 0.19 Cl-c1:c:c:c(-c2:n:c(-C-N(-C-C)-C-C3-O-C-C-C-3):o:n:2):c:c:1
#   query=CHEMBL606731 num hits=7 minimum score=0.96 
#  Using CHEMBL606731 CHEMBL606786 CHEMBL606787 CHEMBL606945 CHEMBL607007 CHEMBL606839 CHEMBL606729
305 . 1 21 24 1.26 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=CHEMBL1458545 num hits=4 minimum score=0.95 
#  Using CHEMBL1458545 CHEMBL1580074 CHEMBL1429174 CHEMBL1700514
306 . 1 18 20 0.24 s1:c2:n:c:n:c(-N-C-C):c:2:c:c:1-c1:c:c:c:c:c:1
#   query=CHEMBL1335683 num hits=2 minimum score=0.99 
#  Using CHEMBL1335683 CHEMBL1339764
307 . 1 25 28 0.61 O-c1:n:c2:c:c:c:c:c:2:n:c:1-C(-N-c1:c:c:c:c:c:1)-c1:c:c:c:c:c:1
#   query=CHEMBL1257467 num hits=86 minimum score=0.95 
#  Using CHEMBL1257467 CHEMBL1258404 CHEMBL1258508 CHEMBL1258860 CHEMBL1257243 CHEMBL1258510 CHEMBL1257468 CHEMBL1258631 CHEMBL1257363 CHEMBL1587398 CHEMBL1514198 CHEMBL1258400 CHEMBL1258513 CHEMBL1257242 CHEMBL1521429 CHEMBL1257365 CHEMBL1257237 CHEMBL1257470 CHEMBL1258740 CHEMBL1258735 CHEMBL1258062 CHEMBL1608545 CHEMBL1257589 CHEMBL1258178 CHEMBL1258509 CHEMBL1258630 CHEMBL1882465 CHEMBL1534460 CHEMBL1257949 CHEMBL1258291 CHEMBL1257590 CHEMBL1258624 CHEMBL1258968 CHEMBL1257593 CHEMBL1258974 CHEMBL1258971 CHEMBL1471726 CHEMBL1258511 CHEMBL1257592 CHEMBL1257711 CHEMBL1258402 CHEMBL1258859 CHEMBL1257361 CHEMBL1258733 CHEMBL1258627 CHEMBL1257838 CHEMBL1257240 CHEMBL1257948 CHEMBL1257238 CHEMBL1257708 CHEMBL1257709 CHEMBL1258405 CHEMBL1257834 CHEMBL1257715 CHEMBL1258853 CHEMBL1258626 CHEMBL1258290 CHEMBL1257833 CHEMBL1258058 CHEMBL1257364 CHEMBL1878971 CHEMBL1258857 CHEMBL1257596 CHEMBL1258175 CHEMBL1258854 CHEMBL1327225 CHEMBL1258629 CHEMBL1258737 CHEMBL1434339 CHEMBL1258403 CHEMBL1257710 CHEMBL1257837 CHEMBL1257946 CHEMBL1258975 CHEMBL1257713 CHEMBL1258734 CHEMBL1258973 CHEMBL1257239 CHEMBL1257471 CHEMBL1257591 CHEMBL1258060 CHEMBL1258625 CHEMBL1257594 CHEMBL1257360 CHEMBL1258628 CHEMBL1258063
308 . 1 24 26 4.55 S(-C)-c1:n:c2-O-C(-N(-C(-C)=O)-c3:c:c:c:c:c:3-c:2:n:n:1)-c(:c):c:c
#   query=CHEMBL450208 num hits=8 minimum score=0.95 
#  Using CHEMBL450208 CHEMBL355505 CHEMBL519779 CHEMBL481995 CHEMBL517530 CHEMBL517544 CHEMBL479636 CHEMBL479267
309 . 1 24 26 0.35 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=6 minimum score=0.98 
#  Using CHEMBL322008 CHEMBL1183872 CHEMBL316548 CHEMBL409886 CHEMBL1185366 CHEMBL105003
310 . 1 21 23 0.26 s1:c:c:n2:c:c(-c3:c:c:c(-C=N-N-C(-N)=N):c:c:3):n(-C):c:1:2
#   query=CHEMBL479058 num hits=5 minimum score=0.95 
#  Using CHEMBL479058 CHEMBL477817 CHEMBL476149 CHEMBL475918 CHEMBL477404
311 . 1 30 33 1.73 O=C(-N(-C-C)-C-C)-C=C-c1:s:c2:n:c:c(-C#N):c(-N-c3:c:c:c4:n:c:c:c:4:c:3):c:2:c:1
#   query=CHEMBL264911 num hits=3 minimum score=0.95 
#  Using CHEMBL264911 CHEMBL504125 CHEMBL1802363
312 . 1 41 40 0.25 O-C(-C(-N-C(-C(-N-C(-C(-N-C(-C(-N-C(-C(-N-C(-C(-N)-C-C)=O)-C-C-C)=O)-C-C-C)=O)-C-C)=O)-C-C-C)=O)-C-C-C)=O
#   query=CHEMBL1791382 num hits=6 minimum score=0.95 
#  Using CHEMBL1791382 CHEMBL1791381 CHEMBL434556 CHEMBL1791379 CHEMBL219860 CHEMBL1791380
313 F -1 -1 -1 30.00 -
#   query=CHEMBL1178375 num hits=2 minimum score=0.98 
#  Using CHEMBL1178375 CHEMBL24277
314 . 1 21 21 0.01 S(-N-C-C-N-C-C(-O)-C-O-c1:c:c:c:c:c:1)(-C(-C)-C)(=O)=O
#   query=CHEMBL1762143 num hits=5 minimum score=0.96 
#  Using CHEMBL1762143 CHEMBL1762304 CHEMBL1762305 CHEMBL1762144 CHEMBL1762303
315 . 1 20 21 0.19 Br-c1:c:c:c(-C(-C2-C-C-N(-C-C)-C-C-2)=N-O-C-C):c:c:1
#   query=CHEMBL597304 num hits=10 minimum score=1.00 
#  Using CHEMBL597914 CHEMBL597304 CHEMBL592153 CHEMBL597708 CHEMBL598520 CHEMBL600381 CHEMBL601625 CHEMBL605337 CHEMBL597303 CHEMBL611681
316 . 1 29 31 0.40 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=6 minimum score=0.96 
#  Using CHEMBL44186 CHEMBL42249 CHEMBL287728 CHEMBL42243 CHEMBL42733 CHEMBL41316
317 . 1 27 29 0.85 Cl-c1:c:c:c:c:c:1-C(-c1:c2-C-C-N(-C(-C)=O)-C-c:2:s:c:1-N(-C)-C-C(-C)-C)=O
#   query=CHEMBL1484659 num hits=2 minimum score=0.96 
#  Using CHEMBL1484659 CHEMBL1439311
318 . 1 16 16 0.01 O-c1:c:c:c:c:c:1-C=N-N-C(-S-C-C-C)=N
#   query=CHEMBL488057 num hits=5 minimum score=0.96 
#  Using CHEMBL488057 CHEMBL500279 CHEMBL510671 CHEMBL470120 CHEMBL470297
319 . 1 19 21 0.23 N1-c2:c:c:c(-N-C-c3:c:c:c:c:c:3):c:c:2-O-C-C-1=O
#   query=CHEMBL1173061 num hits=100 minimum score=0.96 
#  Using CHEMBL1173061 CHEMBL1170276 CHEMBL1473253 CHEMBL1173570 CHEMBL1597945 CHEMBL1173431 CHEMBL1363918 CHEMBL1515146 CHEMBL1170890 CHEMBL1173004 CHEMBL1173127 CHEMBL1592430 CHEMBL1170091 CHEMBL1173569 CHEMBL1173504 CHEMBL1173211 CHEMBL1436158 CHEMBL1172863 CHEMBL1552371 CHEMBL1173507 CHEMBL1172864 CHEMBL1173063 CHEMBL1170871 CHEMBL1894599 CHEMBL1173775 CHEMBL1172207 CHEMBL1170275 CHEMBL1473185 CHEMBL1893643 CHEMBL1170069 CHEMBL1172865 CHEMBL1173433 CHEMBL1170092 CHEMBL1170439 CHEMBL1172398 CHEMBL1170442 CHEMBL1170672 CHEMBL1172869 CHEMBL1173502 CHEMBL1869369 CHEMBL1172934 CHEMBL1170093 CHEMBL1318189 CHEMBL1170086 CHEMBL1170673 CHEMBL1445299 CHEMBL1514816 CHEMBL1171500 CHEMBL1173062 CHEMBL1355641 CHEMBL1170886 CHEMBL1173505 CHEMBL1173208 CHEMBL1433993 CHEMBL1605620 CHEMBL1725922 CHEMBL1172938 CHEMBL1362800 CHEMBL1171486 CHEMBL1170098 CHEMBL1728556 CHEMBL1496343 CHEMBL1396323 CHEMBL1173777 CHEMBL1878491 CHEMBL1591483 CHEMBL1171992 CHEMBL1173359 CHEMBL1173361 CHEMBL1173360 CHEMBL1170099 CHEMBL1631615 CHEMBL1170696 CHEMBL1172405 CHEMBL1173434 CHEMBL1888777 CHEMBL1476950 CHEMBL1172794 CHEMBL1170887 CHEMBL1171041 CHEMBL1173210 CHEMBL1172404 CHEMBL1173209 CHEMBL1714936 CHEMBL1169894 CHEMBL1525727 CHEMBL1173362 CHEMBL1172722 CHEMBL1172868 CHEMBL1170087 CHEMBL1172866 CHEMBL1170679 CHEMBL1171092 CHEMBL1173005 CHEMBL1172596 CHEMBL1170891 CHEMBL1172406 CHEMBL1173575 CHEMBL1173776 CHEMBL1172728
320 . 1 24 27 8.41 S(-c1:c:c:c:c:c:1)(-c1:n:n:n2:c3:c:c:s:c:3:c(-N-C-C):n:c:2:1)(=O)=O
#   query=CHEMBL1092997 num hits=2 minimum score=0.99 
#  Using CHEMBL1092997 CHEMBL1091839
321 . 1 29 31 0.31 S1-C(-C(-N(-N-C(-c2:c:c:c:c:c:2-N(-O)=O)=O)-C-1=S)=O)=C-c1:c:c:c(-O):c(-O-C):c:1
#   query=CHEMBL283777 num hits=7 minimum score=0.95 
#  Using CHEMBL283777 CHEMBL21660 CHEMBL21187 CHEMBL21113 CHEMBL279004 CHEMBL21559 CHEMBL20882
322 . 1 30 32 0.39 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=4 minimum score=0.96 
#  Using CHEMBL1355639 CHEMBL1336653 CHEMBL1512829 CHEMBL1344037
323 . 1 33 35 0.98 N1(-C-C(-N-c2:c:c(-O-C-C):c(-N3-C-C-O-C-C-3):c:c:2-O-C-C)=O)-C(-C(-N-C-1=O)(-C)-C-C-C)=O
#   query=CHEMBL1086136 num hits=100 minimum score=0.98 
#  Using CHEMBL1086134 CHEMBL1086136 CHEMBL1086137 CHEMBL1086135 CHEMBL1086138 CHEMBL1086132 CHEMBL1086131 CHEMBL1086129 CHEMBL1086130 CHEMBL1086133 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL394317 CHEMBL394318 CHEMBL240194 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL268814 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL409046 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL413230 CHEMBL436898 CHEMBL437607 CHEMBL454044 CHEMBL468719 CHEMBL467872 CHEMBL1207498 CHEMBL524689 CHEMBL525264 CHEMBL1165669 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL438542 CHEMBL413404 CHEMBL414770 CHEMBL412044 CHEMBL508136 CHEMBL384588 CHEMBL386908 CHEMBL385985 CHEMBL268154 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL407604 CHEMBL415378 CHEMBL500136 CHEMBL413822 CHEMBL407705 CHEMBL386208 CHEMBL406224 CHEMBL406174 CHEMBL411198 CHEMBL415829 CHEMBL413217 CHEMBL411973
324 . 1 6 5 0.10 C(-C)(-C)-C-C-C
#   query=CHEMBL1887298 num hits=3 minimum score=0.95 
#  Using CHEMBL1887298 CHEMBL1706790 CHEMBL1701187
325 . 1 29 33 4.67 Cl-c1:c:c:c(-O):c(-C2-N-C(-N-C(-c3:c:c:c4-O-C-O-c:4:c:3)=C-2)-c2:c:c:c:c:c:2):c:1
## Total: 325/1117.2s (0.3/s) Complete: 305/517.2s (0.6/s) Incomplete: 0/0.0s Fail: 20 Kill: 0
#   query=CHEMBL1488971 num hits=4 minimum score=0.95 
#  Using CHEMBL1488971 CHEMBL1433667 CHEMBL1512402 CHEMBL1442437
326 . 1 29 32 4.47 O=C(-N-C(-C-C)-C-C)-C-n1:n:c(-c2:c:c:c:c:c:2):c2:c:n:c3:c:c:c(-C):c:c:3:c:1:2
#   query=CHEMBL249108 num hits=2 minimum score=0.99 
#  Using CHEMBL249108 CHEMBL249728
327 . 1 20 22 0.28 Cl-c1:c:c:c2:c(-N-C(-N3-C-C-N-C-C-3)=S):c:c:n:c:2:c:1
#   query=CHEMBL370291 num hits=3 minimum score=0.96 
#  Using CHEMBL370291 CHEMBL366200 CHEMBL372489
328 . 1 34 38 4.95 O(-c1:c:c:c:c:c:1)-c1:c:c:c:c(-C(-N2-C-c3:c:c:c:c:c:3-C-C-2-C(-N-c2:c:c:c:n:c:2)=O)=O):c:1
#   query=CHEMBL40787 num hits=9 minimum score=0.96 
#  Using CHEMBL40787 CHEMBL418415 CHEMBL37127 CHEMBL290052 CHEMBL39628 CHEMBL606566 CHEMBL39547 CHEMBL36103 CHEMBL291221
329 . 1 23 26 3.72 O-c1:c:c:c2-C-C3-N(-C-C(-C)-C)-C-C-C4(-C-C(-C-C-C-3-4)=C)-c:2:c:1
#   query=CHEMBL472280 num hits=10 minimum score=0.95 
#  Using CHEMBL472280 CHEMBL471239 CHEMBL480684 CHEMBL469975 CHEMBL472073 CHEMBL471238 CHEMBL513381 CHEMBL513253 CHEMBL512848 CHEMBL472274
330 . 1 27 30 0.80 n1(-C-C2-O-C(-n3:c:c:c(:n:c:3=O)=O)-C3-O-C(-O-C-3-2)(-C)-C):n:n:c(-C-O-C):c:1
#   query=CHEMBL1374333 num hits=2 minimum score=0.95 
#  Using CHEMBL1374333 CHEMBL1364726
331 . 1 19 21 0.14 o1:c(-c2:c:c:c:n:c:2):n:n:c:1-S-C-c1:c:c:c:c:c:1
#   query=CHEMBL1200613 num hits=2 minimum score=1.00 
#  Using CHEMBL1020 CHEMBL1200613
332 . 1 19 20 0.06 n1(-C):c(-C-C(-O)=O):c:c:c:1-C(-c1:c:c:c(-C):c:c:1)=O
#   query=CHEMBL602763 num hits=2 minimum score=0.99 
#  Using CHEMBL602763 CHEMBL598551
333 . 1 21 23 0.27 O=C1-c2:c:c:c:c:c:2-C(-C(-N)=C-1-N-c1:c:c:c:c(-C):c:1)=O
#   query=CHEMBL1357901 num hits=2 minimum score=0.98 
#  Using CHEMBL1357901 CHEMBL1397693
334 . 1 24 26 0.25 O-C-c1:n:n(-c2:c:c:c(-C):c:c:2):n:c:1-C(-N-C-c1:n:c:c:c:c:1)=O
#   query=CHEMBL1075856 num hits=3 minimum score=0.95 
#  Using CHEMBL1075856 CHEMBL1081603 CHEMBL1081949
335 . 1 26 28 0.29 s1:c(-c2:c:c:c:c:c:2):c(-C):n:c:1-C-O-c1:c:c:c(-O-C-C(-O)=O):c(-C):c:1
#   query=CHEMBL574551 num hits=9 minimum score=0.96 
#  Using CHEMBL574551 CHEMBL575148 CHEMBL501898 CHEMBL573408 CHEMBL575437 CHEMBL572481 CHEMBL1631345 CHEMBL575222 CHEMBL477753
336 . 1 26 28 0.34 O1-C-C(-O)-C(-O)-C(-O)-C-1-O-c1:c:c(-C=C-c2:c:c:c(-O):c:c:2):c:c(-O):c:1
#   query=CHEMBL1716637 num hits=2 minimum score=0.96 
#  Using CHEMBL1716637 CHEMBL1429992
337 . 1 18 18 0.06 Br-c1:c:c:c:c:c:1-N-C(-N-C(-C(-C-C)-C-C)=O)=S
#   query=CHEMBL1567978 num hits=43 minimum score=0.95 
#  Using CHEMBL1567978 CHEMBL1708489 CHEMBL1351685 CHEMBL1448526 CHEMBL1729359 CHEMBL1575734 CHEMBL1495543 CHEMBL1474327 CHEMBL1396279 CHEMBL1434543 CHEMBL1542612 CHEMBL1417649 CHEMBL1590893 CHEMBL1725728 CHEMBL1517803 CHEMBL1310694 CHEMBL1724566 CHEMBL1375213 CHEMBL1537314 CHEMBL1305486 CHEMBL1884856 CHEMBL1375626 CHEMBL1229712 CHEMBL1390888 CHEMBL1531112 CHEMBL1313860 CHEMBL1525479 CHEMBL1487214 CHEMBL1599628 CHEMBL1434802 CHEMBL1456915 CHEMBL1399889 CHEMBL1359396 CHEMBL1728423 CHEMBL1464082 CHEMBL1529790 CHEMBL1539012 CHEMBL1464904 CHEMBL1376013 CHEMBL1404594 CHEMBL1892327 CHEMBL1489844 CHEMBL1310466
338 . 1 23 25 0.72 O=c1:n(-C):c2:n:c(-N-C-C):n(-C):c:2:c(:n:1-C-c1:c:c:c:c:c:1)=O
#   query=CHEMBL171202 num hits=2 minimum score=0.98 
#  Using CHEMBL171202 CHEMBL169561
339 . 1 25 27 0.32 Br-c1:c:c(-C(-C)-C):c:c:c:1-n1:n:n:c2:c(-N(-C-C)-C-C):c:c(-C):n:c:1:2
#   query=CHEMBL1570547 num hits=2 minimum score=0.97 
#  Using CHEMBL1570547 CHEMBL1482462
340 . 1 26 28 0.38 s1:n:n:c(-C(-N(-C-c2:o:c:c:c:2)-C(-c2:s:c:c:c:2)-C(-N-C(-C)-C)=O)=O):c:1
#   query=CHEMBL190689 num hits=2 minimum score=0.96 
#  Using CHEMBL190689 CHEMBL372927
341 . 1 45 49 22.21 N(-C(-C)=O)-C(-C1-C-C-C-C-C-1)-C(-N-C(-C(-C1-C-C(-O-c2:c:c:n:c3:c:c:c:c:c:3:2)-C-C-1-C(-C-C1(-C-C-1)-C(-O)=O)=O)=O)-C(-C)-C)=O
#   query=CHEMBL565997 num hits=4 minimum score=0.95 
#  Using CHEMBL565997 CHEMBL566203 CHEMBL568118 CHEMBL568117
342 . 1 25 28 0.48 s1:c(-c2:c:c:c:c:c:2):c:c:c:1-C-O-C1-C-O-c2:n:c(-N(-O)=O):c:n:2-C-1
#   query=CHEMBL485 num hits=100 minimum score=0.96 
#  Using CHEMBL485 CHEMBL26254 CHEMBL25917 CHEMBL25918 CHEMBL27017 CHEMBL29548 CHEMBL281556 CHEMBL282377 CHEMBL413092 CHEMBL1202486 CHEMBL1202485 CHEMBL22919 CHEMBL1336981 CHEMBL70 CHEMBL69636 CHEMBL343275 CHEMBL283865 CHEMBL199931 CHEMBL20571 CHEMBL1271271 CHEMBL412301 CHEMBL1227 CHEMBL1091995 CHEMBL610906 CHEMBL1415 CHEMBL358043 CHEMBL1417 CHEMBL85457 CHEMBL211576 CHEMBL385048 CHEMBL214040 CHEMBL1418 CHEMBL213228 CHEMBL342154 CHEMBL379928 CHEMBL440694 CHEMBL137150 CHEMBL1269637 CHEMBL408422 CHEMBL209751 CHEMBL85089 CHEMBL43198 CHEMBL333959 CHEMBL304286 CHEMBL211374 CHEMBL440787 CHEMBL1329 CHEMBL410907 CHEMBL19416 CHEMBL20284 CHEMBL280206 CHEMBL20056 CHEMBL163490 CHEMBL61127 CHEMBL119692 CHEMBL160080 CHEMBL277019 CHEMBL82576 CHEMBL1094466 CHEMBL59280 CHEMBL301038 CHEMBL354566 CHEMBL505011 CHEMBL19905 CHEMBL20026 CHEMBL269664 CHEMBL119332 CHEMBL605223 CHEMBL58589 CHEMBL594124 CHEMBL1094468 CHEMBL1202393 CHEMBL57896 CHEMBL593895 CHEMBL143445 CHEMBL287413 CHEMBL576534 CHEMBL1094163 CHEMBL1094469 CHEMBL348823 CHEMBL29772 CHEMBL27465 CHEMBL1204102 CHEMBL332927 CHEMBL516552 CHEMBL277021 CHEMBL1169583 CHEMBL611421 CHEMBL35832 CHEMBL64112 CHEMBL151299 CHEMBL151581 CHEMBL357548 CHEMBL356476 CHEMBL333965 CHEMBL49029 CHEMBL19898 CHEMBL83413 CHEMBL1169584 CHEMBL1169579
343 . 1 18 20 4.31 N1-C-C-C2(-c3:c(-C):c:c:c:c:3-O-C-2-C-C)-C(-C)-C-1
#   query=CHEMBL1080191 num hits=3 minimum score=0.96 
#  Using CHEMBL1080191 CHEMBL1082109 CHEMBL1080360
344 . 1 33 37 4.36 O=C(-N-c1:c:c:c:c:c:1)-N-c1:c:c:c:c(-c2:n:c(-N-C-c3:c:c:n:c:c:3):c3:n:c:c:n:3:c:2):c:1
#   query=CHEMBL416872 num hits=2 minimum score=0.98 
#  Using CHEMBL416872 CHEMBL62384
345 . 1 28 29 0.20 O1-N=C(-c2:c:c:c(-C(-N)=N):c:c:2)-C-C-1-C-C(-N-C(-C-C(-O-C)=O)-C-N(-C)-C)=O
#   query=CHEMBL1413659 num hits=4 minimum score=0.96 
#  Using CHEMBL1413659 CHEMBL1501656 CHEMBL1346757 CHEMBL1403763
346 . 1 24 26 0.27 O-c1:n:c(-N-N=C-c2:c:c:c(-O):c:c:2):n:n:c:1-C-c1:c:c:c:c:c:1
#   query=CHEMBL1722188 num hits=3 minimum score=0.98 
#  Using CHEMBL1722188 CHEMBL1717239 CHEMBL1546027
347 . 1 24 25 0.25 S(-N(-C-C)-C-C)(-c1:c:c(-C(-N-c2:c:c:c:n:c:2)=O):c:c:c:1-C)(=O)=O
#   query=CHEMBL283688 num hits=14 minimum score=0.95 
#  Using CHEMBL26051 CHEMBL283688 CHEMBL24437 CHEMBL26228 CHEMBL24439 CHEMBL24153 CHEMBL24103 CHEMBL25997 CHEMBL281893 CHEMBL24318 CHEMBL280994 CHEMBL422398 CHEMBL24215 CHEMBL25831
348 . 1 30 31 0.27 S(-N-C(-C-C-C-N=C(-N)-N)-C(-N(-C)-C-C(-O)=O)=O)(-c1:c:c:c2:c:c:c:c:c:2:c:1)(=O)=O
#   query=CHEMBL82306 num hits=2 minimum score=0.96 
#  Using CHEMBL82306 CHEMBL78652
349 . 1 27 29 0.46 N(-C)(-C)-C(-O-c1:c:c:c2:c(-C):c(-c3:c:c:c:c(-N-C=O):c:3):c(:o:c:2:c:1)=O)=O
#   query=CHEMBL1819529 num hits=2 minimum score=1.00 
#  Using CHEMBL1819529 CHEMBL1819530
350 . 1 33 34 0.07 O(-c1:c:c(-C=C-c2:c:c:c(-O):c:c:2):c:c(-O-C-C-C-C-C-C-C-C):c:1)-C-C-C-C-C-C-C-C
## Total: 350/1167.1s (0.3/s) Complete: 330/567.1s (0.6/s) Incomplete: 0/0.0s Fail: 20 Kill: 0
#   query=CHEMBL601908 num hits=100 minimum score=0.96 
#  Using CHEMBL601908 CHEMBL590007 CHEMBL590006 CHEMBL589298 CHEMBL602111 CHEMBL589927 CHEMBL590005 CHEMBL601910 CHEMBL602108 CHEMBL590008 CHEMBL589930 CHEMBL589597 CHEMBL589616 CHEMBL602109 CHEMBL589697 CHEMBL602110 CHEMBL538415 CHEMBL590009 CHEMBL590261 CHEMBL590328 CHEMBL601909 CHEMBL602112 CHEMBL601271 CHEMBL590140 CHEMBL561406 CHEMBL601487 CHEMBL601447 CHEMBL601704 CHEMBL590364 CHEMBL590742 CHEMBL589824 CHEMBL590254 CHEMBL601482 CHEMBL598387 CHEMBL597772 CHEMBL590741 CHEMBL590208 CHEMBL601693 CHEMBL598594 CHEMBL561810 CHEMBL590001 CHEMBL590002 CHEMBL556522 CHEMBL590194 CHEMBL590262 CHEMBL597980 CHEMBL589554 CHEMBL539732 CHEMBL601272 CHEMBL589719 CHEMBL604288 CHEMBL590743 CHEMBL539734 CHEMBL599422 CHEMBL590418 CHEMBL589817 CHEMBL540673 CHEMBL556330 CHEMBL601488 CHEMBL590258 CHEMBL539983 CHEMBL589804 CHEMBL589519 CHEMBL606408 CHEMBL589198 CHEMBL601486 CHEMBL590673 CHEMBL590039 CHEMBL589971 CHEMBL589335 CHEMBL589518 CHEMBL589520 CHEMBL601692 CHEMBL590745 CHEMBL589897 CHEMBL589961 CHEMBL589584 CHEMBL601694 CHEMBL601478 CHEMBL598386 CHEMBL551020 CHEMBL590003 CHEMBL601696 CHEMBL559259 CHEMBL540736 CHEMBL553856 CHEMBL601276 CHEMBL559126 CHEMBL570295 CHEMBL589889 CHEMBL601698 CHEMBL556142 CHEMBL552022 CHEMBL563183 CHEMBL589828 CHEMBL589550 CHEMBL601904 CHEMBL601903 CHEMBL590004 CHEMBL541745
351 . 1 36 38 10.69 N1(-C-C-N(-C(-C(-N-C(-c2:n:c(-c3:c:c:c:c:c:3):c:c(-N-C):c:2)=O)-C-C-C(-O)=O)=O)-C-C-1)-C(-O-C-C)=O
#   query=CHEMBL1874017 num hits=5 minimum score=0.95 
#  Using CHEMBL1874017 CHEMBL1903536 CHEMBL1590776 CHEMBL1405017 CHEMBL1591036
352 . 1 25 27 0.15 s1:c2-C-C-C-c:2:c(-C(-O-C)=O):c:1-N-C(-C(-C#N)=C-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1583753 num hits=3 minimum score=0.95 
#  Using CHEMBL1583753 CHEMBL1459274 CHEMBL1538648
353 . 1 30 33 0.76 S1(-C-C-C(-N-C(-C-S-c2:n:c3:c:c(-O-C):c:c:c:3:c(-c3:c:c:c:c:c:3):c:2)=O)-C-1)(=O)=O
#   query=CHEMBL590852 num hits=32 minimum score=0.95 
#  Using CHEMBL590852 CHEMBL601076 CHEMBL600871 CHEMBL603948 CHEMBL590959 CHEMBL590820 CHEMBL600872 CHEMBL559226 CHEMBL1673356 CHEMBL1673355 CHEMBL1240710 CHEMBL446923 CHEMBL296823 CHEMBL524314 CHEMBL1256090 CHEMBL301397 CHEMBL453717 CHEMBL600870 CHEMBL1775066 CHEMBL1775059 CHEMBL50798 CHEMBL50405 CHEMBL264650 CHEMBL296708 CHEMBL298522 CHEMBL301917 CHEMBL222298 CHEMBL222299 CHEMBL222293 CHEMBL435138 CHEMBL1256089 CHEMBL472229
354 . 1 21 22 0.56 O=C(-N-C(-C=O)-C-c1:c2:c:c:c:c:c:2:n:c:1)-C(-N)-C-C-C
#   query=CHEMBL475018 num hits=100 minimum score=0.96 
#  Using CHEMBL475018 CHEMBL516232 CHEMBL474846 CHEMBL1090181 CHEMBL1090521 CHEMBL525406 CHEMBL474988 CHEMBL1092388 CHEMBL1090549 CHEMBL1089858 CHEMBL1092387 CHEMBL1092900 CHEMBL1092855 CHEMBL1092634 CHEMBL480590 CHEMBL1091573 CHEMBL515122 CHEMBL475816 CHEMBL1091572 CHEMBL1092559 CHEMBL1091530 CHEMBL1089859 CHEMBL1092876 CHEMBL1092854 CHEMBL1089121 CHEMBL1089120 CHEMBL1089802 CHEMBL1092633 CHEMBL1090870 CHEMBL1090550 CHEMBL242022 CHEMBL268814 CHEMBL409046 CHEMBL413230 CHEMBL385985 CHEMBL411973 CHEMBL259632 CHEMBL348268 CHEMBL1223831 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL292396 CHEMBL1195243 CHEMBL409210 CHEMBL406900 CHEMBL608550 CHEMBL195703 CHEMBL373146 CHEMBL1223832 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL436898 CHEMBL437607 CHEMBL454044 CHEMBL468719 CHEMBL467872 CHEMBL1207498
355 . 1 5 4 0.10 C(-C)(-C)-C-C
#   query=CHEMBL37267 num hits=2 minimum score=0.95 
#  Using CHEMBL37267 CHEMBL291057
356 . 1 22 21 0.02 O(-C)-C(-C)(-C)-C-C-C-C(-C)-C-C=C-C(-C)=C-C(-O-C(-C)-C)=O
#   query=CHEMBL1368051 num hits=18 minimum score=0.95 
#  Using CHEMBL1368051 CHEMBL1323282 CHEMBL1322046 CHEMBL1578646 CHEMBL1303600 CHEMBL1495700 CHEMBL1593171 CHEMBL1528537 CHEMBL1331581 CHEMBL1535868 CHEMBL1486970 CHEMBL1511749 CHEMBL1449928 CHEMBL1370828 CHEMBL1413696 CHEMBL1477427 CHEMBL1404572 CHEMBL1443964
357 . 1 35 38 9.88 N1(-C)-C=C2-C(-C(-O-C(-C3-C-C-C-C-3)=O)(-C)-C(-C(-c3:c:c:c:c:c:3)=C-2-C=C-1-C-C-C-C(-O-C)=O)=O)=O
#   query=CHEMBL203351 num hits=2 minimum score=0.95 
#  Using CHEMBL203351 CHEMBL206336
358 . 1 20 22 0.24 n1(-c2:c:c:c(-O):c:c:2):c(:c2:c(-C):c:c(-O):c:c:2:n:c:1)=O
#   query=CHEMBL263625 num hits=26 minimum score=0.95 
#  Using CHEMBL263625 CHEMBL268561 CHEMBL438567 CHEMBL440426 CHEMBL429374 CHEMBL409291 CHEMBL409322 CHEMBL411048 CHEMBL410690 CHEMBL411097 CHEMBL415650 CHEMBL266189 CHEMBL428821 CHEMBL411589 CHEMBL437920 CHEMBL428140 CHEMBL411361 CHEMBL429242 CHEMBL269724 CHEMBL411914 CHEMBL408467 CHEMBL428126 CHEMBL425940 CHEMBL384047 CHEMBL430345 CHEMBL439167
359 F -1 -1 -1 30.00 -
#   query=CHEMBL267899 num hits=3 minimum score=0.96 
#  Using CHEMBL267899 CHEMBL231703 CHEMBL267898
360 . 1 44 46 1.18 O-C(-C(-N1-C-C-C-C-1-C(-N)=O)=O)-C(-N-C(-C(-N-C(-C(-N-C(-C1-N-C-C-C-1)=O)-C-C-C(-N)=O)=O)-C(-C)-C)=O)-C-c1:c:c:c:c:c:1
#   query=CHEMBL23456 num hits=5 minimum score=0.95 
#  Using CHEMBL23456 CHEMBL180330 CHEMBL382002 CHEMBL286759 CHEMBL314618
361 . 1 20 22 0.26 S(-c1:c:c:c:c:c:1)-c1:c2:c:c(-Cl):c:c:c:2:n:c:1-C(-N)=O
#   query=CHEMBL8688 num hits=26 minimum score=0.95 
#  Using CHEMBL8688 CHEMBL8651 CHEMBL8741 CHEMBL8673 CHEMBL8858 CHEMBL266807 CHEMBL8535 CHEMBL8728 CHEMBL268737 CHEMBL8733 CHEMBL436925 CHEMBL418150 CHEMBL267888 CHEMBL8459 CHEMBL8294 CHEMBL8641 CHEMBL274356 CHEMBL8104 CHEMBL262694 CHEMBL8757 CHEMBL8621 CHEMBL8391 CHEMBL276726 CHEMBL1793864 CHEMBL8860 CHEMBL269384
362 . 1 26 28 1.16 S1(-N(-C-C)-C(-C(-N-C(-C=O)-C-C)=O)-C-c2:c:c3-O-C-C-O-c:3:c:c-1:2)(=O)=O
#   query=CHEMBL366457 num hits=4 minimum score=0.96 
#  Using CHEMBL366457 CHEMBL175507 CHEMBL368573 CHEMBL366557
363 . 1 18 19 0.07 O=c1:n(-C-C-C-C-C):n:c(-c2:c:c:c:c:c:2):c:c:1
#   query=CHEMBL1452748 num hits=2 minimum score=0.97 
#  Using CHEMBL1452748 CHEMBL1450900
364 . 1 24 26 0.31 N1(-c2:c:c(-O-C):c:c:c:2-O-C)-C(-C-C(-C-c2:c:c:c:c:c:2)-C-1=O)=O
#   query=CHEMBL523364 num hits=2 minimum score=0.97 
#  Using CHEMBL523364 CHEMBL522539
365 . 1 27 30 0.66 O=C-c1:c:c:c:c(-C2-N-C-C(-N=2)(-c2:c:c:c(-F):c:c:2)-c2:c:c:c(-F):c:c:2):c:1
#   query=CHEMBL185279 num hits=3 minimum score=0.95 
#  Using CHEMBL185279 CHEMBL184885 CHEMBL184062
366 . 1 32 34 0.95 S(-c1:c:c:c(-O-C-c2:c:c(-C):n:c3:c:c:c:c:c:3:2):c:c:1)(-C-C(-N-C)-C(-C)-C(-N-O)=O)(=O)=O
#   query=CHEMBL1728337 num hits=9 minimum score=0.95 
#  Using CHEMBL1728337 CHEMBL1398291 CHEMBL1728696 CHEMBL1894081 CHEMBL1320159 CHEMBL1888588 CHEMBL1357900 CHEMBL1569479 CHEMBL1314177
367 . 1 21 23 0.36 O=C(-N-C-C)-C-n1:n:c:c2:c3:c:c(-C):c:c:c:3:n:c:2:c:1=O
#   query=CHEMBL1466373 num hits=4 minimum score=0.95 
#  Using CHEMBL1466373 CHEMBL1426716 CHEMBL1462139 CHEMBL1391987
368 . 1 22 24 0.27 S(-c1:n:n2:c(-c3:c:c:c:c:c:3):n:n:c:2:c:c:1)-C(-C)-C(-O-C)=O
#   query=CHEMBL470814 num hits=10 minimum score=0.95 
#  Using CHEMBL470814 CHEMBL469761 CHEMBL471022 CHEMBL470595 CHEMBL459980 CHEMBL511274 CHEMBL459582 CHEMBL471613 CHEMBL469760 CHEMBL460202
369 . 1 31 35 8.51 O=C(-N-c1:n:c(-c2:c:c:c:c:c:2):n:c2:n(-C-c3:c:c:c:c:c:3):n:n:c:2:1)-c1:c:c:c:c:c:1
#   query=CHEMBL73836 num hits=4 minimum score=0.96 
#  Using CHEMBL72302 CHEMBL73836 CHEMBL73888 CHEMBL74687
370 . 1 17 19 0.20 O=C1-C(-C-C)=C(-N2-C-C-2)-C(-C(-C)=C-1-N1-C-C-1)=O
#   query=CHEMBL374767 num hits=2 minimum score=0.96 
#  Using CHEMBL374767 CHEMBL26890
371 . 1 16 17 0.11 Cl-c1:c:c:c:c(-N2-C-C-N(-C-C-C)-C-C-2):c:1
#   query=CHEMBL427104 num hits=14 minimum score=0.95 
#  Using CHEMBL427104 CHEMBL223645 CHEMBL426183 CHEMBL221508 CHEMBL1269040 CHEMBL373807 CHEMBL374756 CHEMBL1271890 CHEMBL1271943 CHEMBL480981 CHEMBL481950 CHEMBL225174 CHEMBL1272105 CHEMBL481944
372 . 1 26 28 0.69 S(-C)-c1:n:c(-c2:c:c:c(-F):c:c:2):c(-c2:c:c:n:c(-N-C-C):c:2):n:1-C-C-O
#   query=CHEMBL1379034 num hits=3 minimum score=0.95 
#  Using CHEMBL1379034 CHEMBL1389375 CHEMBL1871819
373 . 1 30 31 0.26 N1(-C-C-C-C-1-C(-N-C-C1-C-C-C(-C(-N-C(-C)-C(-O)=O)=O)-C-C-1)=O)-C(-O-C(-C)(-C)-C)=O
#   query=CHEMBL1330910 num hits=14 minimum score=0.95 
#  Using CHEMBL1330910 CHEMBL1336905 CHEMBL1610248 CHEMBL1887157 CHEMBL1605562 CHEMBL1598012 CHEMBL1522875 CHEMBL1463841 CHEMBL1366935 CHEMBL1342965 CHEMBL1299904 CHEMBL1313350 CHEMBL1371730 CHEMBL1392744
374 . 1 18 20 0.32 N1(-c2:c:c:c:c3:c:c:c:c(-C-1=O):c:3:2)-C-C(-N-C)=O
#   query=CHEMBL70186 num hits=4 minimum score=0.95 
#  Using CHEMBL70186 CHEMBL68989 CHEMBL67440 CHEMBL60382
375 . 1 18 20 0.31 N1(-C-C-C)-C-C-C-C2-c3:c:c(-O):c:c:c:3-C-C-C-1-2
## Total: 375/1235.1s (0.3/s) Complete: 354/605.1s (0.6/s) Incomplete: 0/0.0s Fail: 21 Kill: 0
#   query=CHEMBL1472718 num hits=16 minimum score=0.95 
#  Using CHEMBL1472718 CHEMBL1340981 CHEMBL1609606 CHEMBL1553876 CHEMBL1403699 CHEMBL1893866 CHEMBL1895898 CHEMBL1869472 CHEMBL1335793 CHEMBL1406423 CHEMBL1438388 CHEMBL1453326 CHEMBL1515581 CHEMBL1585605 CHEMBL1698313 CHEMBL1714154
376 . 1 21 23 0.38 o1:c:c:c2:n3:c(-C-C):n:n(-C-C(-N-C-C)=O):c(:c:3:c:c:1:2)=O
#   query=CHEMBL1867526 num hits=2 minimum score=0.96 
#  Using CHEMBL1867526 CHEMBL1399341
377 . 1 29 31 0.48 O=C1-N(-c2:c:c:c(-C(-N(-C)-C-C(-N-c3:c:c:c(-F):c(-F):c:3-F)=O)=O):c:c:2)-C-C-C-1
#   query=CHEMBL229534 num hits=10 minimum score=0.96 
#  Using CHEMBL229534 CHEMBL388638 CHEMBL390326 CHEMBL229374 CHEMBL229535 CHEMBL229201 CHEMBL426916 CHEMBL556727 CHEMBL388639 CHEMBL387958
378 . 1 24 25 0.25 O=C(-N-C-C)-C(-C(-c1:c:c:c:c:c:1-Cl)=O)=C-N-c1:c:c:c(-Cl):c:c:1
#   query=CHEMBL342122 num hits=18 minimum score=0.96 
#  Using CHEMBL342122 CHEMBL139953 CHEMBL141816 CHEMBL336934 CHEMBL343497 CHEMBL140398 CHEMBL139782 CHEMBL141157 CHEMBL341797 CHEMBL139555 CHEMBL139662 CHEMBL140274 CHEMBL141919 CHEMBL140064 CHEMBL141232 CHEMBL345023 CHEMBL141136 CHEMBL140521
379 . 1 37 39 1.07 N(-C(-C(-n1:c:c:c:c(-N-C(-c2:n:o:c(-C):c:2)=O):c:1=O)-C-C)=O)-C(-C=C-C(-O-C-C)=O)-C-C1-C-C-N-C-1=O
#   query=CHEMBL232643 num hits=11 minimum score=0.95 
#  Using CHEMBL232643 CHEMBL232645 CHEMBL598811 CHEMBL223142 CHEMBL388469 CHEMBL597378 CHEMBL597174 CHEMBL597175 CHEMBL220472 CHEMBL559398 CHEMBL599424
380 . 1 30 33 11.49 O1-c2:c(-C-C3-C(-C)(-C)-C(-O)-C-C-C-1-3-C):c:c(-C=C-c1:c:c(-O):c(-C):c(-O):c:1):c:c:2-O
#   query=CHEMBL219349 num hits=2 minimum score=0.95 
#  Using CHEMBL219349 CHEMBL403215
381 . 1 25 28 0.65 O=C(-N-C1-C2-C-C3-C-C(-C)(-C-2)-C-C-1-C-3)-C(-C)(-C)-c1:n:c:c(-C#N):c:c:1
#   query=CHEMBL1444229 num hits=7 minimum score=0.95 
#  Using CHEMBL1444229 CHEMBL1552061 CHEMBL1436289 CHEMBL1552582 CHEMBL1418670 CHEMBL1318647 CHEMBL1522689
382 . 1 22 25 0.39 o1:c2-C-C-c3:c:n:n:c:3-c:2:c(-C):c:1-C(-N-c1:c:c:c:c:c:1)=O
#   query=CHEMBL438192 num hits=12 minimum score=0.95 
#  Using CHEMBL264808 CHEMBL438192 CHEMBL405960 CHEMBL410197 CHEMBL267950 CHEMBL446462 CHEMBL265497 CHEMBL429539 CHEMBL407360 CHEMBL406007 CHEMBL429529 CHEMBL436693
383 . 1 62 63 23.33 S(-S-C-C)-C-C(-N-C(-C(-N-C(-C(-N-C(-C(-N-C(-C-N-C(-C(-N-C(-C1-N(-C(-C(-N-C=O)-C-C)=O)-C-C-C-1)=O)-C-C-C)=O)=O)-C-C(-O)=O)=O)-C-c1:c:c:c(-O-C):c:c:1)=O)-C)=O)-C(-N)=O
#   query=CHEMBL1338035 num hits=6 minimum score=0.95 
#  Using CHEMBL1338035 CHEMBL1473905 CHEMBL1475965 CHEMBL1490565 CHEMBL1712457 CHEMBL1881305
384 . 1 19 21 0.25 S1-C-C(-N2-C(-C-C-C-1-2-C)=O)-C(-N-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1204861 num hits=2 minimum score=1.00 
#  Using CHEMBL31593 CHEMBL1204861
385 . 1 16 16 0.01 N(-C-C(-O)=O)-C-C(-O)-C-O-c1:c:c:c:c:c:1
#   query=CHEMBL137477 num hits=6 minimum score=0.98 
#  Using CHEMBL137477 CHEMBL139204 CHEMBL336463 CHEMBL335558 CHEMBL136843 CHEMBL343049
386 . 1 16 18 0.32 o1:c2:c:c:c:c:c:2:c2:c:c(-Cl):c(-Cl):c(-Cl):c:1:2
#   query=CHEMBL1275847 num hits=8 minimum score=0.95 
#  Using CHEMBL1275847 CHEMBL295423 CHEMBL1275892 CHEMBL1275887 CHEMBL1275883 CHEMBL1275845 CHEMBL1275843 CHEMBL1275886
387 . 1 37 40 5.78 N(-c1:c(:o:c2:c:c(-O-C3-O-C(-C)(-C)-C(-O-C)-C(-O-C(-c4:n:c(-C):c:c:4)=O)-C-3-O):c:c:c:2:c:1-O)=O)-C(-C)=O
#   query=CHEMBL375385 num hits=3 minimum score=0.98 
#  Using CHEMBL375385 CHEMBL83509 CHEMBL376745
388 . 1 40 40 0.22 N(-C)(-C-C(-O)-C(-N-C(-O-C(-C)(-C)-C)=O)-C-c1:c:c:c:c:c:1)-C(-N-C(-C-C(-C)-C)-C(-N-C(-C(-C)-C)-C(-O-C)=O)=O)=O
#   query=CHEMBL1489334 num hits=2 minimum score=0.97 
#  Using CHEMBL1489334 CHEMBL1898576
389 . 1 14 16 0.13 N1-c2:n:c3:c:c:c(-C):c:c:3:n:2-C-C-C-1
#   query=CHEMBL430230 num hits=4 minimum score=0.95 
#  Using CHEMBL430230 CHEMBL261447 CHEMBL261667 CHEMBL259496
390 . 1 29 32 0.69 O=C(-N-c1:n:c(-c2:c:c:c:c:c:2):c(-C#N):c(-c2:c:c:c:c:c:2):n:1)-c1:c:c:c:c:c:1
#   query=CHEMBL282195 num hits=5 minimum score=0.95 
#  Using CHEMBL282195 CHEMBL282376 CHEMBL286411 CHEMBL26681 CHEMBL281322
391 . 1 23 25 0.52 O=C1-N-C2-C-C-C-C-C-2-N-1-C1-C-C-N(-C(-C)-C-C-C(-C)-C)-C-C-1
#   query=CHEMBL370958 num hits=4 minimum score=0.97 
#  Using CHEMBL370958 CHEMBL373121 CHEMBL195323 CHEMBL94036
392 . 1 27 29 0.56 Cl-c1:c:c:c(-O-C):c(-c2:c3:c:c(-C(-F)(-F)-F):c:c:c:3:n:c(-O):c:2-C-C-O):c:1
#   query=CHEMBL611900 num hits=4 minimum score=0.95 
#  Using CHEMBL611900 CHEMBL1807854 CHEMBL296017 CHEMBL470888
393 . 1 19 21 0.29 O1-C(-C)-C(-O)-C(-O)-C-1-n1:c:n:c2:c(-N):n:c(-O):n:c:1:2
#   query=CHEMBL1717666 num hits=4 minimum score=0.96 
#  Using CHEMBL1717666 CHEMBL1444705 CHEMBL1888426 CHEMBL1348565
394 . 1 31 34 0.53 S1-C-C(-N(-C-C-N-C(-C-S-c2:n:n:c(-c3:c:c:c:c:c:3):n:2-c2:c:c:c:c:c:2)=O)-C-1=O)=O
#   query=CHEMBL167462 num hits=11 minimum score=0.95 
#  Using CHEMBL167462 CHEMBL407508 CHEMBL435053 CHEMBL331013 CHEMBL351029 CHEMBL433897 CHEMBL165902 CHEMBL350556 CHEMBL350737 CHEMBL165041 CHEMBL164803
395 F -1 -1 -1 30.00 -
#   query=CHEMBL533358 num hits=2 minimum score=0.97 
#  Using CHEMBL533358 CHEMBL528945
396 . 1 27 30 0.51 O(-C)-c1:c:c:c(-N-C(-N-C2-C-C-N(-c3:c:c:n:c4:c:c:c:c:c:4:3)-C-2)=O):c:c:1
#   query=CHEMBL343334 num hits=5 minimum score=0.95 
#  Using CHEMBL343334 CHEMBL138756 CHEMBL39933 CHEMBL341917 CHEMBL139672
397 . 1 24 26 0.44 F-c1:c:c:c(-C(-N-C2-c3:c:c(-C):c:c:c:3-O-C(-C)(-C)-C-2-O)=O):c:c:1
#   query=CHEMBL1486163 num hits=2 minimum score=0.97 
#  Using CHEMBL1486163 CHEMBL1501398
398 . 1 25 28 0.61 S1-c2:c:c:c:c:c:2-C(-N-c2:c:c:c(-O-C-C):c:c:2)-c2:c:c:c:c:c:2-C-1
#   query=CHEMBL58506 num hits=4 minimum score=0.95 
#  Using CHEMBL58506 CHEMBL59279 CHEMBL353467 CHEMBL58811
399 . 1 19 21 0.37 S-c1:n:c2:c:c:c(-C):c3-C-N(-C-C=C)-C(-C)-C-n:1:c:3:2
#   query=CHEMBL551602 num hits=2 minimum score=0.99 
#  Using CHEMBL551602 CHEMBL550516
400 . 1 21 23 0.27 O-n1:c2-c(:n:c(:n(-C):c:2=O)=O):n(-C-C):n:c:1-c1:n:c:c:c:1
## Total: 400/1314.6s (0.3/s) Complete: 378/654.6s (0.6/s) Incomplete: 0/0.0s Fail: 22 Kill: 0
#   query=CHEMBL539222 num hits=6 minimum score=0.95 
#  Using CHEMBL539222 CHEMBL1645594 CHEMBL557551 CHEMBL562773 CHEMBL1774635 CHEMBL553625
401 F -1 -1 -1 30.00 -
#   query=CHEMBL254850 num hits=2 minimum score=0.97 
#  Using CHEMBL254850 CHEMBL252765
402 . 1 18 20 0.20 S(-C)-c1:c:c:c2:n:c(-c3:c:c:c(-N):c:c:3):c:n:2:c:1
#   query=CHEMBL1872500 num hits=5 minimum score=0.95 
#  Using CHEMBL1872500 CHEMBL1905786 CHEMBL1891734 CHEMBL1877419 CHEMBL1898612
403 . 1 20 22 0.36 S-c1:n:c2-C-C(-O-C(-c3:c:c:c:c:c:3)-c:2:c(-O):n:1)-C-C
#   query=CHEMBL1322576 num hits=4 minimum score=0.96 
#  Using CHEMBL1322576 CHEMBL1304025 CHEMBL1589285 CHEMBL1542620
404 . 1 26 29 0.73 N1(-C-c2:c:c:c:c:c:2-C-C-1-C(-N-c1:c:c:c:c:c:1)=O)-C(-c1:o:c:c:c:1)=O
#   query=CHEMBL293291 num hits=5 minimum score=0.95 
#  Using CHEMBL293291 CHEMBL293070 CHEMBL418512 CHEMBL293381 CHEMBL58568
405 . 1 22 24 0.28 O=C(-N-C1-C-C-N(-C)-C-C-1)-c1:n:n(-C(-C)-C):c2:c:c:c:c:c:2:1
#   query=CHEMBL81672 num hits=3 minimum score=0.96 
#  Using CHEMBL81672 CHEMBL80102 CHEMBL312649
406 . 1 32 33 0.15 N(-C(-C)-C(-O)=O)-C(-C-C-c1:c:c:c:c:c:1)-C(-N-C(-C-C(-C)-C)-C(-N-c1:c:c:c:c:c:1)=O)=O
#   query=CHEMBL586510 num hits=9 minimum score=0.95 
#  Using CHEMBL586510 CHEMBL548124 CHEMBL546092 CHEMBL525706 CHEMBL534159 CHEMBL546848 CHEMBL528458 CHEMBL586584 CHEMBL586923
407 . 1 27 30 2.21 Cl-c1:c:c:c(-N-c2:c:c:n:c3:c:c(-c4:o:c(-C-N-C):c:c:4):c:c:c:3:2):c(-F):c:1
#   query=CHEMBL355673 num hits=3 minimum score=0.97 
#  Using CHEMBL355673 CHEMBL170597 CHEMBL16139
408 . 1 18 18 0.13 N1(-C-C(-S-C)(-S-C)-C-C-1-C(-O)=O)-C(-C(-C)-C-S)=O
#   query=CHEMBL552449 num hits=3 minimum score=0.96 
#  Using CHEMBL552449 CHEMBL560443 CHEMBL559712
409 . 1 25 27 0.33 O(-C)-c1:c:c:c:c2:c(-N-C-C-c3:c:c:c(-C(-C)(-C)-C):c:c:3):n:c:n:c:2:1
#   query=CHEMBL314387 num hits=19 minimum score=0.96 
#  Using CHEMBL314387 CHEMBL85576 CHEMBL55764 CHEMBL85188 CHEMBL444587 CHEMBL315297 CHEMBL87549 CHEMBL85573 CHEMBL85875 CHEMBL313440 CHEMBL85919 CHEMBL313680 CHEMBL313131 CHEMBL87730 CHEMBL87423 CHEMBL298538 CHEMBL441062 CHEMBL85958 CHEMBL313553
410 . 1 29 30 0.52 Cl-c1:c:c:c(-c2:c(-C-C):n:c(-N):n:c:2-N):c:c:1-N=N-N(-C-c(:c:c):c:c)-C-C-O
#   query=CHEMBL1887552 num hits=3 minimum score=0.98 
#  Using CHEMBL1887552 CHEMBL1879948 CHEMBL1479742
411 . 1 22 23 0.52 N(-C-C)(-C(-C-C-C)=O)-C1-C-C-C(-C(-C-c2:c:c:c:c:c:2)-C-1)=O
#   query=CHEMBL256491 num hits=2 minimum score=0.95 
#  Using CHEMBL256491 CHEMBL408907
412 . 1 23 25 0.32 O1-c2:c:c:c(-F):c:c:2-C(-C#C-c2:c:c:c:c:c:2)-C(-C(-F)(-C)-C)-C-1
#   query=CHEMBL181203 num hits=3 minimum score=0.96 
#  Using CHEMBL181203 CHEMBL426425 CHEMBL368686
413 . 1 17 18 0.20 O=C(-N-C-C)-c1:c:c:c(-c2:c:c:c:c:c:2):c:c:1
#   query=CHEMBL71014 num hits=2 minimum score=0.98 
#  Using CHEMBL71014 CHEMBL70639
414 . 1 27 28 0.09 N(-O)-C(-C-C(-O-C-C)-C(-N-C(-C-c1:c2:c:c:c:c:c:2:n:c:1)-C(-N-C)=O)=O)=O
#   query=CHEMBL406096 num hits=100 minimum score=0.96 
#  Using CHEMBL406096 CHEMBL285210 CHEMBL386439 CHEMBL284533 CHEMBL406353 CHEMBL383895 CHEMBL35681 CHEMBL290117 CHEMBL443837 CHEMBL36350 CHEMBL32077 CHEMBL409646 CHEMBL288089 CHEMBL286568 CHEMBL286898 CHEMBL34888 CHEMBL286781 CHEMBL36577 CHEMBL34827 CHEMBL32380 CHEMBL34838 CHEMBL286315 CHEMBL286194 CHEMBL165051 CHEMBL285015 CHEMBL164452 CHEMBL165190 CHEMBL32480 CHEMBL349016 CHEMBL285680 CHEMBL351949 CHEMBL32641 CHEMBL552570 CHEMBL545402 CHEMBL284515 CHEMBL34881 CHEMBL36015 CHEMBL416780 CHEMBL32785 CHEMBL32721 CHEMBL1681929 CHEMBL599906 CHEMBL164850 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL407914 CHEMBL449636 CHEMBL459042 CHEMBL507338 CHEMBL527429 CHEMBL1269163 CHEMBL1709839 CHEMBL319667 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL268814 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL409046 CHEMBL414466 CHEMBL415777 CHEMBL414522
415 . 1 5 4 0.10 c(-C)(:c):c:c
#   query=CHEMBL593872 num hits=4 minimum score=0.96 
#  Using CHEMBL593872 CHEMBL609004 CHEMBL1094891 CHEMBL593173
416 . 1 21 22 0.07 s1:c:c:c:c:1-C1-C(-C(-O-C)=O)=C(-N-C(-C)=C-1-C(-O-C)=O)-C
#   query=CHEMBL304837 num hits=8 minimum score=0.96 
#  Using CHEMBL304088 CHEMBL304837 CHEMBL305970 CHEMBL307337 CHEMBL71193 CHEMBL1205251 CHEMBL306653 CHEMBL71656
417 . 1 23 24 0.22 S1-C(-C-O-C(-c(:c):c:c:c)=O)=C(-N2-C(-C(-C(-O)-C)-C-1-2)=O)-C(-O)=O
#   query=CHEMBL607523 num hits=4 minimum score=0.95 
#  Using CHEMBL607523 CHEMBL607521 CHEMBL593657 CHEMBL592912
418 . 1 25 27 0.25 N1(-C=C-C(-c2:c:c:c(-O):c:c:2-O)=O)-C-C-C(-O)(-c2:c:c:c:c:c:2)-C-C-1
#   query=CHEMBL501751 num hits=2 minimum score=0.95 
#  Using CHEMBL501751 CHEMBL497739
419 . 1 32 36 3.51 O=C1-N-c2:c:c(-N):c:c:c:2-C-1=C(-N-c1:c:c:c(-C-N2-C-C-C-C-C-2):c:c:1)-c1:c:c:c:c:c:1
#   query=CHEMBL1644999 num hits=8 minimum score=0.95 
#  Using CHEMBL1644999 CHEMBL1644998 CHEMBL1645000 CHEMBL250854 CHEMBL1644996 CHEMBL53004 CHEMBL398325 CHEMBL1644990
420 . 1 25 29 12.85 N12-C-c3:c4:c:c(-O-C):c(-O):c:c:4:c4:c:c:c:c:c:4:c:3-C(-O)-C-2-C-C-C-1
#   query=CHEMBL122855 num hits=9 minimum score=0.97 
#  Using CHEMBL122855 CHEMBL123208 CHEMBL121991 CHEMBL123375 CHEMBL338974 CHEMBL122389 CHEMBL122891 CHEMBL126066 CHEMBL125637
421 . 1 34 37 15.52 O(-C-C)-C(-C=C1-N(-C-c2:c:c:c(-c3:c:c:c:c:c:3-c3:n:n:n:n:3):c:c:2)-C(-C(-C-C)-C-1-C-C)=O)=O
#   query=CHEMBL49017 num hits=2 minimum score=0.95 
#  Using CHEMBL49017 CHEMBL49503
422 . 1 25 28 0.60 n1:c(-c2:c:c:c(-C(-O)=O):c:c:2-F):c:c:c:1-c1:o:c2:c(-Cl):c:c:c:c:2:c:1
#   query=CHEMBL1270393 num hits=15 minimum score=0.95 
#  Using CHEMBL1270393 CHEMBL1270586 CHEMBL1270486 CHEMBL1270292 CHEMBL1270485 CHEMBL1270293 CHEMBL1270587 CHEMBL1270791 CHEMBL1270992 CHEMBL1270894 CHEMBL1270392 CHEMBL1270685 CHEMBL1270893 CHEMBL1270993 CHEMBL1270686
423 . 1 25 27 0.32 n1(-C-c2:c:c:c:c:c:2):c:c(-C(-C=C(-O)-C(-O)=O)=O):c2:c(-O):c:c:c:c:1:2
#   query=CHEMBL1875140 num hits=2 minimum score=1.00 
#  Using CHEMBL1875140 CHEMBL1373782
424 . 1 13 12 0.01 O-C(-C-C-C-C-C)-C-C-C-C(-O)=O
#   query=CHEMBL1736605 num hits=5 minimum score=0.95 
#  Using CHEMBL1736605 CHEMBL1457440 CHEMBL1722296 CHEMBL1901208 CHEMBL1337511
425 . 1 21 22 0.25 O=C1-N-C(-C-C)(-C-C)-C(-N-1-C-C(-N-c1:c:c:c:c:c:1)=O)=O
## Total: 425/1384.4s (0.3/s) Complete: 402/694.4s (0.6/s) Incomplete: 0/0.0s Fail: 23 Kill: 0
#   query=CHEMBL120905 num hits=15 minimum score=0.95 
#  Using CHEMBL120905 CHEMBL121255 CHEMBL67122 CHEMBL334234 CHEMBL120711 CHEMBL121055 CHEMBL332087 CHEMBL331918 CHEMBL121078 CHEMBL120451 CHEMBL117234 CHEMBL331854 CHEMBL264547 CHEMBL333346 CHEMBL121600
426 . 1 43 47 16.41 N(-O)(-c1:c:c:c(-c2:o:c(-C=C-C(-N-c3:c:c:c(-N-C(-C-c4:c:c:c:c:c:4)=O):c(-C(-c4:c:c:c:c:c:4)=O):c:3)=O):c:c:2):c:c:1)=O
#   query=CHEMBL1571413 num hits=4 minimum score=0.97 
#  Using CHEMBL1571413 CHEMBL1324928 CHEMBL1392490 CHEMBL1494819
427 . 1 28 30 0.82 N(-C-C)(-C-C)-C(-C-O-c1:c:c:c2-O-C3(-C-C-N(-C(-C)=O)-C-C-3)-C-C(-c:2:c:1)=O)=O
#   query=CHEMBL425111 num hits=26 minimum score=0.95 
#  Using CHEMBL425111 CHEMBL517110 CHEMBL445146 CHEMBL504922 CHEMBL490147 CHEMBL472928 CHEMBL472728 CHEMBL523959 CHEMBL515290 CHEMBL448011 CHEMBL460528 CHEMBL474530 CHEMBL472729 CHEMBL458338 CHEMBL490351 CHEMBL515744 CHEMBL474533 CHEMBL490357 CHEMBL522275 CHEMBL475139 CHEMBL474534 CHEMBL514507 CHEMBL526302 CHEMBL98745 CHEMBL502042 CHEMBL514653
428 . 1 20 23 1.37 N1-C-c2:c:c3-O-C-O-c:3:c:c:2-C2-C-1-C(-O)-C(-O)-C(-O)-C=2
#   query=CHEMBL1471273 num hits=2 minimum score=0.96 
#  Using CHEMBL1471273 CHEMBL1393508
429 . 1 21 23 0.16 S(-c1:n:n2:c(-c3:c:c:c:c:c:3):n:n:c:2:c:c:1)-C-C(-O-C)=O
#   query=CHEMBL458803 num hits=2 minimum score=0.99 
#  Using CHEMBL458803 CHEMBL458966
430 . 1 23 24 0.16 S(-N-C(-C-C-C(-O)=O)-C(-O)=O)(-c1:c:c:c2:c:c:c:c:c:2:c:1)(=O)=O
#   query=CHEMBL579611 num hits=12 minimum score=0.95 
#  Using CHEMBL579611 CHEMBL527472 CHEMBL6962 CHEMBL524736 CHEMBL172558 CHEMBL530278 CHEMBL99039 CHEMBL6661 CHEMBL174559 CHEMBL33014 CHEMBL176935 CHEMBL176987
431 . 1 18 19 0.17 N1(-c2:c:c:c(-C-C):c:c:2)-C(-N)=N-C(-N)=N-C-1(-C)-C
#   query=CHEMBL394310 num hits=2 minimum score=1.00 
#  Using CHEMBL394310 CHEMBL429293
432 . 1 34 38 1.71 N1(-c2:c:c:c(-O-C-C-N3-C-C-C-C-3):c(-O-C):c:2)-C-C-N(-c2:c:c:c(-c3:c:c:c:c:c:3):c:c:2)-C-1=O
#   query=CHEMBL1389623 num hits=2 minimum score=0.96 
#  Using CHEMBL1389623 CHEMBL1451694
433 . 1 25 27 0.16 S(-N(-C)-c1:c:c:c:c:c:1)(-c1:c:c:c(-C(-N-c2:s:c:c:n:2)=O):c:c:1)(=O)=O
#   query=CHEMBL71921 num hits=18 minimum score=0.95 
#  Using CHEMBL71921 CHEMBL71336 CHEMBL71187 CHEMBL303668 CHEMBL71574 CHEMBL71122 CHEMBL73340 CHEMBL306545 CHEMBL70992 CHEMBL71062 CHEMBL71661 CHEMBL71222 CHEMBL72648 CHEMBL72263 CHEMBL420374 CHEMBL70507 CHEMBL70799 CHEMBL70836
434 . 1 21 22 0.27 O=C1-C(-C)=C(-C)-C(-C(-C)=C-1-C(-c1:c:c:c:c:c:1)-C-C-C)=O
#   query=CHEMBL50628 num hits=2 minimum score=0.98 
#  Using CHEMBL50628 CHEMBL50193
435 . 1 16 17 0.04 N1-C-C-C-C-1-C(-c1:c:c:c:c:c:1)-C(-O-C)=O
#   query=CHEMBL1710818 num hits=5 minimum score=0.95 
#  Using CHEMBL1710818 CHEMBL1327863 CHEMBL1418631 CHEMBL1482108 CHEMBL1517971
436 . 1 22 25 0.45 n12-C-C-C-C-C-c:2:n(-c2:c:c:c:c:c:2):c:c:1-c1:c:c:c:c:c:1
#   query=CHEMBL26768 num hits=100 minimum score=0.98 
#  Using CHEMBL26768 CHEMBL279719 CHEMBL25032 CHEMBL281615 CHEMBL26710 CHEMBL278620 CHEMBL277265 CHEMBL263314 CHEMBL263589 CHEMBL374959 CHEMBL405058 CHEMBL414466 CHEMBL413404 CHEMBL384588 CHEMBL407604 CHEMBL415829 CHEMBL1207517 CHEMBL454294 CHEMBL501840 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL499925 CHEMBL440258 CHEMBL1207820 CHEMBL413403 CHEMBL218775 CHEMBL263464 CHEMBL266042 CHEMBL268828 CHEMBL386533 CHEMBL386790 CHEMBL404974 CHEMBL412043 CHEMBL409616 CHEMBL406741 CHEMBL437228 CHEMBL437993 CHEMBL440071 CHEMBL442520 CHEMBL441012 CHEMBL441178 CHEMBL438458 CHEMBL438056 CHEMBL454725 CHEMBL505509 CHEMBL505204 CHEMBL1207775 CHEMBL1206365 CHEMBL413400 CHEMBL410583 CHEMBL506038 CHEMBL414089 CHEMBL437832 CHEMBL406712 CHEMBL437218 CHEMBL413951 CHEMBL1207272 CHEMBL267903 CHEMBL410207 CHEMBL408067 CHEMBL410753 CHEMBL409601 CHEMBL265062 CHEMBL264468 CHEMBL412930
437 . 1 6 5 0.12 C(-C)(-C)-C-C-C
#   query=CHEMBL246851 num hits=9 minimum score=0.96 
#  Using CHEMBL246851 CHEMBL392992 CHEMBL246641 CHEMBL246640 CHEMBL393597 CHEMBL247056 CHEMBL393783 CHEMBL246639 CHEMBL246435
438 . 1 31 34 3.18 N1(-C-c2:c:c:c(-O-C):c3:o:c(-c(:c:c):c:c):c:c:3:2)-C-c2:c:c(-O-C):c(-O-C):c:c:2-C-C-1
#   query=CHEMBL1350475 num hits=2 minimum score=0.96 
#  Using CHEMBL1350475 CHEMBL1509525
439 . 1 24 26 0.16 s1:c2:c:c(-N-C(-C)=O):c:c:c:2:n:c:1-N-C(-C-O-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1606834 num hits=2 minimum score=1.00 
#  Using CHEMBL1606834 CHEMBL1460379
440 . 1 22 24 0.26 O=C(-N-N=C-c1:c:c:c:c:c:1)-c1:n:c2:c:c:c(-Cl):c:c:2:c:1-C
#   query=CHEMBL1707107 num hits=4 minimum score=0.96 
#  Using CHEMBL1707107 CHEMBL1426330 CHEMBL1484961 CHEMBL1300074
441 . 1 20 22 0.17 o1:n:c(-C(-N-c2:c:c:c:n:c:2)=O):c:c:1-c1:c:c:c:c:c:1
#   query=CHEMBL160308 num hits=2 minimum score=0.98 
#  Using CHEMBL160308 CHEMBL274643
442 . 1 17 19 0.21 O-C1-C(-n2:c:c:c3:c(-N):n:c:n:c:2:3)-C-C-C-1-O
#   query=CHEMBL420651 num hits=2 minimum score=0.96 
#  Using CHEMBL420651 CHEMBL317227
443 . 1 27 29 0.48 N(-c1:c:c:c:c(-C(-O-C)=O):c:1)-C(-c1:n:c2-C(-C)(-C)-C-C-C(-C)(-C)-c:2:n:c:1)=O
#   query=CHEMBL1717831 num hits=100 minimum score=0.98 
#  Using CHEMBL1717831 CHEMBL1722262 CHEMBL1703249 CHEMBL1393972 CHEMBL1700901 CHEMBL1730352 CHEMBL1899269 CHEMBL1873599 CHEMBL1882660 CHEMBL1876753 CHEMBL1473882 CHEMBL1712987 CHEMBL1711458 CHEMBL1884864 CHEMBL1892547 CHEMBL1865488 CHEMBL1905892 CHEMBL1314045 CHEMBL1726823 CHEMBL1702187 CHEMBL1716310 CHEMBL1707672 CHEMBL1733431 CHEMBL1730321 CHEMBL1879189 CHEMBL1394484 CHEMBL1700112 CHEMBL1729755 CHEMBL1728259 CHEMBL1895633 CHEMBL1720823 CHEMBL1729126 CHEMBL1357873 CHEMBL1720524 CHEMBL1707663 CHEMBL1906453 CHEMBL1896296 CHEMBL1731969 CHEMBL1898547 CHEMBL1722926 CHEMBL1712637 CHEMBL1905476 CHEMBL1876455 CHEMBL1700062 CHEMBL1732204 CHEMBL1732380 CHEMBL1525054 CHEMBL1700671 CHEMBL1906224 CHEMBL1890639 CHEMBL1734195 CHEMBL1869967 CHEMBL1878767 CHEMBL1876735 CHEMBL1718490 CHEMBL1736775 CHEMBL1877525 CHEMBL1889946 CHEMBL1896076 CHEMBL1714123 CHEMBL1882323 CHEMBL1897406 CHEMBL1870928 CHEMBL1730226 CHEMBL1905427 CHEMBL1415837 CHEMBL1713006 CHEMBL1707560 CHEMBL1892396 CHEMBL1727521 CHEMBL1718368 CHEMBL1699992 CHEMBL1879920 CHEMBL1896141 CHEMBL1515454 CHEMBL1700966 CHEMBL1870226 CHEMBL1698896 CHEMBL1734740 CHEMBL1709715 CHEMBL1719701 CHEMBL1711008 CHEMBL1730611 CHEMBL1880008 CHEMBL1891935 CHEMBL1863741 CHEMBL1724562 CHEMBL1725654 CHEMBL1714073 CHEMBL1877750 CHEMBL1719214 CHEMBL1734395 CHEMBL1721446 CHEMBL1865202 CHEMBL1720005 CHEMBL1725441 CHEMBL1734842 CHEMBL1732767 CHEMBL1714619 CHEMBL1896730
444 F -1 -1 -1 30.00 -
#   query=CHEMBL227099 num hits=4 minimum score=0.95 
#  Using CHEMBL227099 CHEMBL227100 CHEMBL227150 CHEMBL373730
445 . 1 28 31 1.36 O(-c1:c:c:c:c2:c:c:c(-N):n:c:2:1)-c1:n:c:n:c(-c2:c:c:c(-C(-F)(-F)-F):c:c:2):c:1
#   query=CHEMBL1440417 num hits=5 minimum score=0.97 
#  Using CHEMBL1440417 CHEMBL1423862 CHEMBL1390482 CHEMBL1707608 CHEMBL1308205
446 . 1 26 28 0.30 S1(-C-C2-N(-C-C-c3:c:c:c(-O-C):c(-O-C):c:3)-C(-S-C-2-C-1)=N-C(-C)=O)(=O)=O
#   query=CHEMBL1438248 num hits=21 minimum score=0.95 
#  Using CHEMBL1438248 CHEMBL1773276 CHEMBL1773109 CHEMBL1773268 CHEMBL1564753 CHEMBL1486358 CHEMBL1300017 CHEMBL1773112 CHEMBL1773272 CHEMBL1773096 CHEMBL1773274 CHEMBL1773271 CHEMBL1773094 CHEMBL1773275 CHEMBL1899583 CHEMBL1773097 CHEMBL1773095 CHEMBL1773273 CHEMBL1773270 CHEMBL1773108 CHEMBL1773098
447 . 1 28 31 1.07 S(-c1:c2:c:c:c:c:c:2:n(-C-c2:c:c:c:c:c:2):c:1)(-C-C(-N-c1:n:o:c(-C):c:1)=O)=O
#   query=CHEMBL1277061 num hits=4 minimum score=0.95 
#  Using CHEMBL1277061 CHEMBL1277149 CHEMBL1277331 CHEMBL1277150
448 . 1 24 26 0.28 O(-c1:c:c2:n(-C(-C)-C):c:n:c:2:c(-N-C-c2:c:c:c:c:c:2):c:1)-C-C-C
#   query=CHEMBL454871 num hits=4 minimum score=0.96 
#  Using CHEMBL454871 CHEMBL506830 CHEMBL445087 CHEMBL455567
449 . 1 43 44 0.29 N(-O)(-c1:c:c(-C-C(-N-C(-C(-N-C(-C-N-C(-C-N-C(-C-N-C(-c2:c:c:c:c:c:2-N)=O)=O)=O)=O)-C-C)=O)-C(-N)=O):c:c:c:1-O)=O
#   query=CHEMBL1423438 num hits=9 minimum score=0.95 
#  Using CHEMBL1423438 CHEMBL1374043 CHEMBL1471578 CHEMBL1383189 CHEMBL1527913 CHEMBL1488030 CHEMBL1392364 CHEMBL1352447 CHEMBL1610796
450 . 1 20 22 0.36 N(-C-C)-C(-c1:n:o:c2-c3:c:c:c(-O-C):c:c:3-C-C-c:2:1)=O
## Total: 450/1444.4s (0.3/s) Complete: 426/724.3s (0.6/s) Incomplete: 0/0.0s Fail: 24 Kill: 0
#   query=CHEMBL29647 num hits=4 minimum score=0.96 
#  Using CHEMBL29647 CHEMBL29933 CHEMBL281440 CHEMBL30089
451 . 1 27 30 0.77 n1(-C-C2(-O-C-C(-O-2)-C-C-c2:c:c:c:c:c:2)-c2:c:c:c(-Cl):c:c:2-Cl):c:c:n:c:1
#   query=CHEMBL1392113 num hits=5 minimum score=0.98 
#  Using CHEMBL1392113 CHEMBL1599015 CHEMBL1539802 CHEMBL1583826 CHEMBL1468488
452 . 1 32 36 9.37 S(-N(-C-c1:c:c2:c:c:c:c:c:2:n:c:1-O)-C-c1:o:c:c:c:1)(-c1:c2:n:s:n:c:2:c:c:c:1-C)(=O)=O
#   query=CHEMBL390865 num hits=5 minimum score=0.96 
#  Using CHEMBL390865 CHEMBL389782 CHEMBL397257 CHEMBL397258 CHEMBL242531
453 . 1 22 25 0.61 O=C1-N2-C=C(-c3:c:c:c:c:c:3)-C-C-2-C(-N-c2:c:c:c:c:c-1:2)=O
#   query=CHEMBL1205177 num hits=5 minimum score=0.95 
#  Using CHEMBL61425 CHEMBL1205177 CHEMBL538483 CHEMBL176824 CHEMBL414165
454 . 1 43 45 15.64 s1:c:c:c:c:1-C(-N-C(-C(-N-C(-C(-N)-C-C=O)=O)-C)=O)-C(-N-C(-C-C(-C)-C)-C(-N-C(-C=O)-C-c1:c2:c:c:c:c:c:2:n:c:1)=O)=O
#   query=CHEMBL1436199 num hits=2 minimum score=0.97 
#  Using CHEMBL1436199 CHEMBL1870059
455 . 1 24 26 0.22 S(-N1-C-C-C-C-C-1)(-c1:c:c(-C(-N-c2:c:c:c:c(-C):c:2)=O):n:c:1)(=O)=O
#   query=CHEMBL131398 num hits=3 minimum score=0.98 
#  Using CHEMBL131398 CHEMBL337418 CHEMBL434622
456 . 1 24 27 0.79 Cl-c1:c:c:c2-n3:c(-C-O-N):n:n:c:3-C-N=C(-c3:c:c:c:c:c:3)-c:2:c:1
#   query=CHEMBL131866 num hits=19 minimum score=0.95 
#  Using CHEMBL131866 CHEMBL116863 CHEMBL296285 CHEMBL444594 CHEMBL116458 CHEMBL116429 CHEMBL116036 CHEMBL117677 CHEMBL325223 CHEMBL331322 CHEMBL115757 CHEMBL133106 CHEMBL134121 CHEMBL116894 CHEMBL325401 CHEMBL134508 CHEMBL117840 CHEMBL471313 CHEMBL117888
457 . 1 27 27 0.10 N(-C(-C-C(-C)-C)-C(-N-C(-C-C)-C(-C(-N)=O)=O)=O)-C(-O-C-c1:c:c:c:c:c:1)=O
#   query=CHEMBL385087 num hits=2 minimum score=0.97 
#  Using CHEMBL385087 CHEMBL216400
458 . 1 42 44 3.84 O1-c2:c:c:c:c:c:2-C-C-C-N-C(-C(-N-C(-C(-N-C(-C(-N-C-C-1)-C-c1:c:c:c:c(:c:c:c:c):c:1)=O)-C(-C)-C)=O)-C-C-C)=O
#   query=CHEMBL1464570 num hits=10 minimum score=0.95 
#  Using CHEMBL1464570 CHEMBL1349043 CHEMBL1485701 CHEMBL1506404 CHEMBL1456141 CHEMBL1498715 CHEMBL1363832 CHEMBL1407631 CHEMBL1601891 CHEMBL1537491
459 . 1 23 25 1.24 N1(-C-C)-C(-C2-C(-N-C(-C)(-C(-O)=O)-C-2-C-1=O)-c1:c:c:c:c:c:1-O)=O
#   query=CHEMBL25868 num hits=2 minimum score=0.96 
#  Using CHEMBL25868 CHEMBL27045
460 . 1 21 21 0.03 P(-O)(-O)(-O-C-c1:c:n:c(-C):c(-O):c:1-C=N-O-C-C-C-N)=O
#   query=CHEMBL1269101 num hits=21 minimum score=0.95 
#  Using CHEMBL1269101 CHEMBL1271586 CHEMBL1271746 CHEMBL1271640 CHEMBL1272244 CHEMBL1271807 CHEMBL1271691 CHEMBL1272190 CHEMBL1272299 CHEMBL1271479 CHEMBL1271863 CHEMBL1272137 CHEMBL1271531 CHEMBL38270 CHEMBL1204990 CHEMBL37814 CHEMBL1204981 CHEMBL37338 CHEMBL1204973 CHEMBL432276 CHEMBL1207712
461 . 1 31 35 12.32 n1(-C-c2:c:c:c3-O-C-O-c:3:c:2):c2:c:c:c:c:c:2:c(:c(-C-c2:c:c:c:c:c:2):c:1-C(-O)=O)=O
#   query=CHEMBL1881379 num hits=2 minimum score=0.95 
#  Using CHEMBL1881379 CHEMBL1558861
462 . 1 15 15 0.04 N1(-C-C(-C-C)-C-C)-C(-C)-C-N=C-1-N(-C)-C
#   query=CHEMBL1504322 num hits=2 minimum score=0.96 
#  Using CHEMBL1504322 CHEMBL1352825
463 . 1 28 30 0.27 S-C(-N-N=C-C=C-c1:c:c:c:c:c:1)=N-c1:c(:n(-c2:c:c:c:c:c:2):n(-C):c:1-C)=O
#   query=CHEMBL341957 num hits=2 minimum score=0.97 
#  Using CHEMBL341957 CHEMBL310499
464 . 1 23 25 0.19 O=C(-N-C1-C-C-N(-C-c2:c:c:c:c:c:2)-C-C-1)-C-c1:c:c:c:c:c:1
#   query=CHEMBL364631 num hits=3 minimum score=0.96 
#  Using CHEMBL364631 CHEMBL188392 CHEMBL189350
465 . 1 30 33 0.92 F-c1:c:c:c:c(-F):c:1-C(-c1:n2:c:c(-C(-c3:c(-Cl):c:c:c:c:3-Cl)=O):c:c:c:2:n:c:1-N)=O
#   query=CHEMBL1351610 num hits=7 minimum score=0.96 
#  Using CHEMBL1351610 CHEMBL1334962 CHEMBL1313647 CHEMBL1301188 CHEMBL1487972 CHEMBL1503492 CHEMBL1462333
466 . 1 22 24 0.41 S1-C(-C(-N=C-1-N(-C-C)-C-C)=O)=C1-c2:c:c:c:c:c:2-N(-C)-C-1=O
#   query=CHEMBL1582851 num hits=2 minimum score=0.96 
#  Using CHEMBL1582851 CHEMBL1354006
467 . 1 25 27 0.20 Cl-c1:c:c:c:c:c:1-C=N-N-c1:n:c(-N-C-c2:c:c:c:c:c:2):n:c(-C):c:1
#   query=CHEMBL104871 num hits=3 minimum score=0.98 
#  Using CHEMBL104871 CHEMBL323294 CHEMBL320470
468 . 1 34 36 0.62 N(-C)(-c1:c:c:c(-C(-N-C(-C-C-C(-O)=O)-C(-O)=O)=O):c(-C):c:1)-C-c1:c:c:c2:n:c(-C):n:c(:c:2:c:1)=O
#   query=CHEMBL1869797 num hits=6 minimum score=0.95 
#  Using CHEMBL1869797 CHEMBL1472999 CHEMBL1370762 CHEMBL1454964 CHEMBL1554595 CHEMBL1453982
469 . 1 28 31 0.47 N1(-C-C-N(-c2:c:c:c:c:c:2)-C-C-1)-C(-c1:c:c:c2-O-C-O-c:2:c:1)-C-N-C(-C-C)=O
#   query=CHEMBL431051 num hits=2 minimum score=0.96 
#  Using CHEMBL431051 CHEMBL440889
470 . 1 20 22 0.26 n1(-C):c2:c:c:c:c:c:2:c2:n(:n:c(-C(-O-C-C)=O):c:2):c:1=O
#   query=CHEMBL262792 num hits=19 minimum score=0.95 
#  Using CHEMBL262792 CHEMBL216903 CHEMBL428269 CHEMBL264464 CHEMBL291220 CHEMBL216581 CHEMBL408272 CHEMBL288120 CHEMBL405679 CHEMBL384606 CHEMBL134548 CHEMBL291048 CHEMBL263435 CHEMBL291000 CHEMBL1790988 CHEMBL263431 CHEMBL430555 CHEMBL290127 CHEMBL406209
471 . 1 43 44 0.41 N(-C(-C(-O)-C(-N-C(-C-N)=O)-C-c1:c:c:c:c:c:1)=O)-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
#   query=CHEMBL466859 num hits=4 minimum score=0.97 
#  Using CHEMBL466859 CHEMBL467683 CHEMBL467684 CHEMBL501356
472 . 1 20 22 0.34 N1(-c2:c(-F):c:c:c:c:2-C(-C-1=O)=O)-C-c1:c:c:c:c:c:1-F
#   query=CHEMBL385632 num hits=2 minimum score=0.96 
#  Using CHEMBL385632 CHEMBL218024
473 . 1 26 28 0.28 O=C(-N-C-C-c1:c:c:c:c:c:1)-c1:c:n:c(-C#N):n:c:1-N-C1-C-C-C-C-C-1
#   query=CHEMBL1171244 num hits=3 minimum score=0.96 
#  Using CHEMBL1171244 CHEMBL1169601 CHEMBL1172856
474 . 1 28 30 0.40 N(-C)-C(-c1:c:c:c:c(-c2:c:c:c(-O-C3-O-C(-C-O)-C(-O)-C(-O)-C-3-O):c:c:2):c:1)=O
#   query=CHEMBL226633 num hits=15 minimum score=0.95 
#  Using CHEMBL226633 CHEMBL226757 CHEMBL387923 CHEMBL374398 CHEMBL227165 CHEMBL388146 CHEMBL389708 CHEMBL388585 CHEMBL387648 CHEMBL388586 CHEMBL440431 CHEMBL229621 CHEMBL415004 CHEMBL226634 CHEMBL181494
475 . 1 39 40 0.55 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)=O)-C-C)=O)-C-C-C-N-C(-N)=N
## Total: 475/1494.6s (0.3/s) Complete: 451/774.6s (0.6/s) Incomplete: 0/0.0s Fail: 24 Kill: 0
#   query=CHEMBL1898244 num hits=2 minimum score=0.98 
#  Using CHEMBL1898244 CHEMBL1567782
476 . 1 23 24 0.07 S1-C-C(-N(-C-C-N-C(-C-O-C(-c2:c:c:c:c(-Cl):c:2)=O)=O)-C-1=O)=O
#   query=CHEMBL62237 num hits=5 minimum score=0.96 
#  Using CHEMBL62237 CHEMBL59348 CHEMBL61750 CHEMBL68096 CHEMBL58238
477 . 1 22 25 0.86 O(-C)-c1:c:c:c2:n:c3:c(-C):c4:c:c:n(-C):c:c:4:c(-C):c:3:c:2:c:1
#   query=CHEMBL135555 num hits=2 minimum score=1.00 
#  Using CHEMBL135555 CHEMBL139414
478 . 1 15 17 0.13 Br-c1:c:c:c2-O-c3:c:c:c:c:c:3-O-c:2:c:1
#   query=CHEMBL1319872 num hits=2 minimum score=0.97 
#  Using CHEMBL1319872 CHEMBL1598703
479 . 1 24 26 0.21 Cl-c1:c:c:c(-n2:n:c:n:c:2):c(-N-C(-C(-O-c2:c:c:c:c:c:2)-C)=O):c:1
#   query=CHEMBL1451598 num hits=4 minimum score=0.95 
#  Using CHEMBL1451598 CHEMBL1890013 CHEMBL1583521 CHEMBL1389314
480 . 1 19 21 0.25 O=C(-N-c1:c:c:c:c:c:1)-C1-n2:n:c:n:c:2-N-C(-C-1)=O
#   query=CHEMBL1336365 num hits=12 minimum score=0.96 
#  Using CHEMBL1336365 CHEMBL1354564 CHEMBL1326369 CHEMBL1403829 CHEMBL1605974 CHEMBL1405163 CHEMBL1417736 CHEMBL1591297 CHEMBL1736943 CHEMBL1412549 CHEMBL1449364 CHEMBL1570818
481 . 1 21 23 0.34 N1(-C)-c2:c:c:c:c:c:2-C(-O)(-C-C(-c2:c:c:c:c:c:2)=O)-C-1=O
#   query=CHEMBL244548 num hits=100 minimum score=0.96 
#  Using CHEMBL244548 CHEMBL230317 CHEMBL244760 CHEMBL230422 CHEMBL383462 CHEMBL388035 CHEMBL230318 CHEMBL209637 CHEMBL211654 CHEMBL388036 CHEMBL231054 CHEMBL330754 CHEMBL388941 CHEMBL124294 CHEMBL230946 CHEMBL230531 CHEMBL230212 CHEMBL203582 CHEMBL230948 CHEMBL244547 CHEMBL267477 CHEMBL445659 CHEMBL487924 CHEMBL211843 CHEMBL230850 CHEMBL1822038 CHEMBL230214 CHEMBL244761 CHEMBL230423 CHEMBL242216 CHEMBL244759 CHEMBL230319 CHEMBL390008 CHEMBL397262 CHEMBL378099 CHEMBL268551 CHEMBL241999 CHEMBL122680 CHEMBL121577 CHEMBL333573 CHEMBL151795 CHEMBL331423 CHEMBL126159 CHEMBL537872 CHEMBL1183941 CHEMBL421796 CHEMBL421238 CHEMBL487722 CHEMBL157005 CHEMBL216462 CHEMBL123386 CHEMBL1630841 CHEMBL397466 CHEMBL152615 CHEMBL125020 CHEMBL213517 CHEMBL348077 CHEMBL214995 CHEMBL214485 CHEMBL346475 CHEMBL154599 CHEMBL537685 CHEMBL535168 CHEMBL153697 CHEMBL535390 CHEMBL539104 CHEMBL242196 CHEMBL217241 CHEMBL536780 CHEMBL1161349 CHEMBL331977 CHEMBL244982 CHEMBL125215 CHEMBL342813 CHEMBL242855 CHEMBL244977 CHEMBL230742 CHEMBL537462 CHEMBL395303 CHEMBL556190 CHEMBL342937 CHEMBL187631 CHEMBL483088 CHEMBL241980 CHEMBL242857 CHEMBL120928 CHEMBL140678 CHEMBL331708 CHEMBL141212 CHEMBL230421 CHEMBL157061 CHEMBL356262 CHEMBL242197 CHEMBL483896 CHEMBL152835 CHEMBL1181033 CHEMBL1762018 CHEMBL557541 CHEMBL385271 CHEMBL519582
482 . 1 21 24 3.93 n1(-C-C):c(:c2:c:c:c:c:c:2:c2-C(-c3:c:c:c:c:c:3-c:1:2)=O)=O
#   query=CHEMBL1611465 num hits=2 minimum score=0.99 
#  Using CHEMBL1611465 CHEMBL1892950
483 . 1 26 27 0.08 S(-N(-C)-C1-C-C-C-C-C-1)(-c1:c:c:c(-S-C-C(-N-C(-N-C)=O)=O):n:c:1)(=O)=O
#   query=CHEMBL390404 num hits=59 minimum score=0.95 
#  Using CHEMBL231268 CHEMBL390404 CHEMBL58501 CHEMBL108868 CHEMBL231369 CHEMBL231367 CHEMBL231464 CHEMBL252742 CHEMBL57367 CHEMBL1683648 CHEMBL398905 CHEMBL138917 CHEMBL434351 CHEMBL252949 CHEMBL325389 CHEMBL252947 CHEMBL1683645 CHEMBL336670 CHEMBL252536 CHEMBL19847 CHEMBL231368 CHEMBL199561 CHEMBL71401 CHEMBL317086 CHEMBL337094 CHEMBL124194 CHEMBL67464 CHEMBL357095 CHEMBL153470 CHEMBL41721 CHEMBL371167 CHEMBL276083 CHEMBL46518 CHEMBL337536 CHEMBL252743 CHEMBL159872 CHEMBL423422 CHEMBL514906 CHEMBL372866 CHEMBL114082 CHEMBL150282 CHEMBL75330 CHEMBL1683647 CHEMBL38765 CHEMBL159748 CHEMBL136120 CHEMBL73060 CHEMBL338484 CHEMBL102270 CHEMBL350624 CHEMBL74662 CHEMBL205888 CHEMBL59540 CHEMBL111099 CHEMBL42977 CHEMBL206859 CHEMBL344455 CHEMBL161073 CHEMBL480107
484 . 1 20 22 2.50 O1-c2:c:c(-C-C):c:c(-O):c:2-C2-C-C(-C)=C-C-C-2-C-1(-C)-C
#   query=CHEMBL309249 num hits=18 minimum score=0.95 
#  Using CHEMBL309249 CHEMBL310812 CHEMBL310983 CHEMBL82191 CHEMBL309971 CHEMBL310614 CHEMBL419477 CHEMBL309939 CHEMBL81291 CHEMBL311775 CHEMBL81596 CHEMBL78540 CHEMBL310074 CHEMBL311303 CHEMBL309653 CHEMBL78902 CHEMBL81292 CHEMBL309383
485 . 1 36 39 2.04 S(-N1-C-C-C-C-1-C(-N-C(-c1:c:c:c(-c2:c:c:c:c:c:2):c:c:1)-C-C(-O)=O)=O)(-c1:c:c(-Cl):c:c(-Cl):c:1)(=O)=O
#   query=CHEMBL555272 num hits=21 minimum score=0.95 
#  Using CHEMBL555272 CHEMBL552993 CHEMBL553640 CHEMBL555273 CHEMBL553246 CHEMBL538941 CHEMBL584417 CHEMBL584876 CHEMBL605620 CHEMBL603170 CHEMBL584863 CHEMBL584231 CHEMBL599875 CHEMBL599872 CHEMBL605826 CHEMBL599874 CHEMBL605613 CHEMBL600075 CHEMBL605825 CHEMBL599873 CHEMBL589395
486 F -1 -1 -1 30.00 -
#   query=CHEMBL282268 num hits=5 minimum score=0.95 
#  Using CHEMBL282268 CHEMBL277233 CHEMBL22264 CHEMBL278766 CHEMBL282023
487 . 1 19 21 0.28 Br-c1:n:c2:c:c(-Cl):c(-Cl):c:c:2:n:1-C-c1:c:c:c:c:c:1
#   query=CHEMBL1374892 num hits=2 minimum score=0.97 
#  Using CHEMBL1374892 CHEMBL1708561
488 . 1 20 21 0.15 N(-S(-c1:c:c(-C):c:c:c:1-O-C)(=O)=O)-c1:c:c:c:c:c:1-Cl
#   query=CHEMBL1213456 num hits=17 minimum score=0.95 
#  Using CHEMBL1213456 CHEMBL1213283 CHEMBL420897 CHEMBL333859 CHEMBL230704 CHEMBL387838 CHEMBL230811 CHEMBL230703 CHEMBL390854 CHEMBL80587 CHEMBL595110 CHEMBL15129 CHEMBL390983 CHEMBL331987 CHEMBL603218 CHEMBL15170 CHEMBL1210954
489 . 1 25 26 1.54 N(-C)(-c1:c:c:c2:c(:c(-C(-O)=O):c:n(-C-C):c:2:c:1-O-C)=O)-C-C-C-C-N
#   query=CHEMBL384402 num hits=15 minimum score=0.95 
#  Using CHEMBL384402 CHEMBL217074 CHEMBL385652 CHEMBL385608 CHEMBL215877 CHEMBL214844 CHEMBL214903 CHEMBL214599 CHEMBL385384 CHEMBL384953 CHEMBL214804 CHEMBL215574 CHEMBL384847 CHEMBL215575 CHEMBL215255
490 . 1 25 27 0.34 O-C(-c1:n(-C):c(-C-C):c(-C#N):c:1-c1:c:c:c(-c2:c:c:c:c:c:2):c:c:1)=O
#   query=CHEMBL1327731 num hits=4 minimum score=0.96 
#  Using CHEMBL1327731 CHEMBL1450685 CHEMBL1560933 CHEMBL1703628
491 . 1 29 31 0.58 N(-c1:s:c(-S(-c2:c:c:c:c:c:2)(=O)=O):n:c:1-S(-c1:c:c:c(-C):c:c:1)(=O)=O)(-C-C)-C-C
#   query=CHEMBL544968 num hits=19 minimum score=0.95 
#  Using CHEMBL544968 CHEMBL538746 CHEMBL53501 CHEMBL554626 CHEMBL53667 CHEMBL1237181 CHEMBL52528 CHEMBL50817 CHEMBL430968 CHEMBL53959 CHEMBL301135 CHEMBL50818 CHEMBL52580 CHEMBL301139 CHEMBL51555 CHEMBL52976 CHEMBL366664 CHEMBL45153 CHEMBL321043
492 . 1 23 25 0.45 S(-C1-C(-C)-C2-N(-C(-C-2-C(-O)-C)=O)-C=1-C(-O)=O)-C1-C-C-O-C-1-C-N
#   query=CHEMBL333529 num hits=5 minimum score=0.97 
#  Using CHEMBL333529 CHEMBL339199 CHEMBL125594 CHEMBL125319 CHEMBL121785
493 . 1 30 31 1.37 N-C1-C-C(-N)-C(-O-C2-C-C(-C-N)-C(-O)-C-C-2-N)-C(-O)-C-1-O-C(-O-C-C-O)-C(-O)-C-O
#   query=CHEMBL447726 num hits=2 minimum score=0.99 
#  Using CHEMBL447726 CHEMBL448920
494 . 1 42 45 2.21 N1(-C-C-C-C-1-C(-N-C-c1:c:c:c:c:c:1-C-C(-O)=O)=O)-C(-c1:c:c(-C-c2:c:c:c(-O):c:c:2):c:c(-N-C(-C(-N)-C-C)=O):c:1)=O
#   query=CHEMBL125875 num hits=9 minimum score=0.95 
#  Using CHEMBL125875 CHEMBL341524 CHEMBL333321 CHEMBL125276 CHEMBL333689 CHEMBL1162498 CHEMBL121935 CHEMBL1162499 CHEMBL126169
495 . 1 21 21 0.37 N(-C-C-C-C-C-C-C)(-C(-C)-C)-C(-N-C-C1-C-C-C-C-C-1)=N
#   query=CHEMBL1093472 num hits=8 minimum score=0.96 
#  Using CHEMBL1092960 CHEMBL1093472 CHEMBL1091264 CHEMBL1093471 CHEMBL1093194 CHEMBL1093223 CHEMBL1093195 CHEMBL1091263
496 . 1 26 28 0.45 n1(-C(-O-C)=O):n:c(:c(-c2:c:c:c(-O-C):c(-O-C):c:2):c:1-c1:c:c:c:c:c:1)=O
#   query=CHEMBL554930 num hits=5 minimum score=0.95 
#  Using CHEMBL554930 CHEMBL559087 CHEMBL538960 CHEMBL554359 CHEMBL561112
497 . 1 18 21 0.32 S1-c2:c3:c:c:c:c:c:3:n:c:2-C-C-1-c1:c:c:c:c:c:1
#   query=CHEMBL568441 num hits=3 minimum score=0.96 
#  Using CHEMBL568441 CHEMBL1568656 CHEMBL1585977
498 . 1 20 22 0.27 N(-c1:c:c:c:c(-Cl):c:1)-C(-C1-C2-C=C-C(-C-2)-C-1-C(-O)=O)=O
#   query=CHEMBL1548915 num hits=11 minimum score=0.95 
#  Using CHEMBL1380243 CHEMBL1548915 CHEMBL1525795 CHEMBL1326838 CHEMBL1864585 CHEMBL1380644 CHEMBL1399101 CHEMBL1736824 CHEMBL1567485 CHEMBL1902848 CHEMBL1450152
499 . 1 27 29 1.43 O-C1-C(-N(-C-C)-C(-c(:c):c:c)-C=1-C(-c1:c:n:n(-c2:c:c:c:c:c:2):c:1-C)=O)=O
#   query=CHEMBL1350993 num hits=3 minimum score=0.97 
#  Using CHEMBL1350993 CHEMBL1705223 CHEMBL1603452
500 . 1 25 26 0.12 s1:c(-C(-N(-C-C)-C-C)=O):c(-C):c(-C#N):c:1-N-C(-C-c1:c:c:c:c:c:1)=O
## Total: 500/1544.9s (0.3/s) Complete: 475/794.9s (0.6/s) Incomplete: 0/0.0s Fail: 25 Kill: 0
#   query=CHEMBL332020 num hits=2 minimum score=0.98 
#  Using CHEMBL332020 CHEMBL440331
501 . 1 19 19 0.06 S-C(-N(-C-C)-C-C-C)=N-N=C(-C)-c1:n:n:c(-C):c:c:1
#   query=CHEMBL1567988 num hits=22 minimum score=0.95 
#  Using CHEMBL1272155 CHEMBL1375917 CHEMBL1567988 CHEMBL1271764 CHEMBL1271994 CHEMBL1373532 CHEMBL1272100 CHEMBL1530820 CHEMBL1272099 CHEMBL1272263 CHEMBL1272264 CHEMBL1272154 CHEMBL1271765 CHEMBL1271881 CHEMBL1488413 CHEMBL1529196 CHEMBL1271495 CHEMBL1272047 CHEMBL1272210 CHEMBL1566104 CHEMBL1451200 CHEMBL1566889
502 . 1 20 22 0.40 O=C1-N(-c2:c:c:c:c:c:2)-C(-C(-N2-C-C-N-C-C-2)=C-1-Cl)=O
#   query=CHEMBL1304350 num hits=2 minimum score=0.95 
#  Using CHEMBL1304350 CHEMBL1509759
503 . 1 19 21 0.17 Cl-c1:c:c:c:c:c:1-N-C(-c1:c:c:c2:n:s:n:c:2:c:1)=O
#   query=CHEMBL29892 num hits=2 minimum score=0.99 
#  Using CHEMBL29892 CHEMBL29817
504 . 1 28 31 0.26 n1:o:c(-C-C-C-O-c2:c(-C):c:c(-c3:n:c(-C4-C-C-4):o:n:3):c:c:2-C):c:c:1-O-C-C
#   query=CHEMBL374696 num hits=6 minimum score=0.95 
#  Using CHEMBL374696 CHEMBL387204 CHEMBL374540 CHEMBL376275 CHEMBL375847 CHEMBL375634
505 . 1 18 20 0.26 s1:c2:c:n:c:c:c:2:c(-C(-c2:c:c:c:c:c:2)=O):c:1-N
#   query=CHEMBL608183 num hits=2 minimum score=0.96 
#  Using CHEMBL608183 CHEMBL1791086
506 . 1 25 27 0.28 S(-C-C-C(-N)-C(-O)=O)-C-C1-O-C(-c2:n:n:c3:c(-N):n:c:n:c:3:2)-C(-O)-C-1
#   query=CHEMBL1337610 num hits=3 minimum score=0.97 
#  Using CHEMBL1337610 CHEMBL1595660 CHEMBL1521499
507 . 1 23 23 0.03 N(-C)(-C)-C-C-N-C(-C(-N-c1:c:c:c(-C(-O-C-C-C)=O):c:c:1)=O)=O
#   query=CHEMBL1592165 num hits=4 minimum score=0.95 
#  Using CHEMBL1592165 CHEMBL1554102 CHEMBL1492164 CHEMBL1527077
508 . 1 25 27 0.25 S1(-N=C(-c2:c:c:c:c:c:2)-C=C(-N-1-C)-C(-N-C-c1:c:c:c:c:c:1)=O)(=O)=O
#   query=CHEMBL1472471 num hits=3 minimum score=0.95 
#  Using CHEMBL1472471 CHEMBL1437836 CHEMBL1535209
509 . 1 23 25 0.25 s1:c2:n:c(-C):n:c(-N-c3:c:c:c:c:c:3):c:2:c(-C):c:1-C(-O-C-C)=O
#   query=CHEMBL69170 num hits=21 minimum score=0.95 
#  Using CHEMBL69170 CHEMBL297971 CHEMBL305003 CHEMBL305400 CHEMBL67117 CHEMBL66503 CHEMBL431366 CHEMBL71379 CHEMBL71333 CHEMBL69490 CHEMBL67650 CHEMBL67709 CHEMBL1165025 CHEMBL433103 CHEMBL67918 CHEMBL67512 CHEMBL302020 CHEMBL68805 CHEMBL67055 CHEMBL66519 CHEMBL419437
510 . 1 35 37 3.87 N(-c1:c:c:c:c(-O-c2:c:c:c:c:c:2):c:1)(-C-c1:c:c:c:c(-O-C(-F)(-F)-C(-F)-F):c:1)-C-C(-O)-C(-F)(-F)-F
#   query=CHEMBL278977 num hits=48 minimum score=0.95 
#  Using CHEMBL278977 CHEMBL278305 CHEMBL94910 CHEMBL93956 CHEMBL97897 CHEMBL432822 CHEMBL98126 CHEMBL329759 CHEMBL321367 CHEMBL319955 CHEMBL93606 CHEMBL1179757 CHEMBL94355 CHEMBL274712 CHEMBL98426 CHEMBL327563 CHEMBL316655 CHEMBL316273 CHEMBL409058 CHEMBL314514 CHEMBL94905 CHEMBL329099 CHEMBL317547 CHEMBL274710 CHEMBL432392 CHEMBL97394 CHEMBL97812 CHEMBL98140 CHEMBL319404 CHEMBL330170 CHEMBL431619 CHEMBL94145 CHEMBL97068 CHEMBL292150 CHEMBL328434 CHEMBL316482 CHEMBL414816 CHEMBL330464 CHEMBL94407 CHEMBL279629 CHEMBL317368 CHEMBL97539 CHEMBL97295 CHEMBL329858 CHEMBL328176 CHEMBL320222 CHEMBL97615 CHEMBL92533
511 F -1 -1 -1 30.00 -
#   query=CHEMBL1503730 num hits=6 minimum score=0.95 
#  Using CHEMBL1503730 CHEMBL1895437 CHEMBL1589016 CHEMBL1346546 CHEMBL1420482 CHEMBL1488650
512 . 1 26 28 0.31 s1:n:n:c(-C(-N(-c2:c:c:c:c:c:2-C)-C-C(-N-C-c2:c:c:c:c:c:2)=O)=O):c:1
#   query=CHEMBL254895 num hits=8 minimum score=0.95 
#  Using CHEMBL254895 CHEMBL254050 CHEMBL254893 CHEMBL254690 CHEMBL251795 CHEMBL254894 CHEMBL254269 CHEMBL253635
513 . 1 28 30 0.94 O=C(-N(-C)-C-C-N-C)-c1:c:c(-S-c2:s:c(-N-c3:n:c:c:c:c:3):n:c:2):c:c:c:1-C
#   query=CHEMBL1373291 num hits=6 minimum score=0.95 
#  Using CHEMBL1373291 CHEMBL1513337 CHEMBL1552671 CHEMBL1514513 CHEMBL1507049 CHEMBL1579194
514 . 1 25 27 0.52 N1(-C-C-C)-C(-C-N(-C2-C-C-C-C-C-2)-C(-C-1-c1:c:c:c(-O-C):c:c:1)=O)=O
#   query=CHEMBL1650702 num hits=3 minimum score=0.96 
#  Using CHEMBL1650702 CHEMBL1650701 CHEMBL1650699
515 . 1 20 22 0.22 o1:c(:c(-C(-C)=O):c:c2:c:c:c(-c3:c:c:c:c:c:3):c:c:1:2)=O
#   query=CHEMBL1215236 num hits=9 minimum score=0.95 
#  Using CHEMBL1215236 CHEMBL1215376 CHEMBL1214877 CHEMBL1215373 CHEMBL1215448 CHEMBL1214942 CHEMBL1215375 CHEMBL1215016 CHEMBL1214943
516 . 1 25 27 0.74 O=C(-N-C-C)-c1:n:c2:n:c(-C):c(-C-N):c(-c3:c:c:c(-Cl):c:c:3-Cl):n:2:c:1
#   query=CHEMBL218661 num hits=6 minimum score=0.95 
#  Using CHEMBL218661 CHEMBL221648 CHEMBL376045 CHEMBL221246 CHEMBL221546 CHEMBL221700
517 . 1 26 28 0.47 O=c1:n(-c2:c:c:c:c:c:2-Cl):n:c(-N(-c2:c:c:c:c:c:2-Cl)-C-C-C-N):c:c:1
#   query=CHEMBL1373282 num hits=2 minimum score=0.96 
#  Using CHEMBL1373282 CHEMBL1370026
518 . 1 17 19 0.18 O=C1-N-c2:c:c:c:c:c:2-C-1-C-c1:c:c:c:c:c:1
#   query=CHEMBL327326 num hits=68 minimum score=0.95 
#  Using CHEMBL327326 CHEMBL327193 CHEMBL15613 CHEMBL15438 CHEMBL91659 CHEMBL115967 CHEMBL135525 CHEMBL15549 CHEMBL124058 CHEMBL334785 CHEMBL135630 CHEMBL47255 CHEMBL134609 CHEMBL15464 CHEMBL243233 CHEMBL135021 CHEMBL413117 CHEMBL354595 CHEMBL134556 CHEMBL440333 CHEMBL132470 CHEMBL561 CHEMBL19821 CHEMBL135844 CHEMBL233433 CHEMBL116446 CHEMBL15973 CHEMBL142520 CHEMBL336806 CHEMBL143028 CHEMBL422620 CHEMBL390051 CHEMBL134115 CHEMBL159024 CHEMBL160661 CHEMBL156705 CHEMBL122698 CHEMBL233432 CHEMBL348879 CHEMBL50659 CHEMBL355972 CHEMBL177892 CHEMBL554488 CHEMBL440744 CHEMBL105388 CHEMBL15707 CHEMBL133931 CHEMBL323469 CHEMBL330779 CHEMBL167863 CHEMBL29051 CHEMBL15273 CHEMBL49967 CHEMBL435838 CHEMBL352000 CHEMBL335614 CHEMBL334997 CHEMBL32833 CHEMBL395234 CHEMBL132087 CHEMBL335721 CHEMBL64070 CHEMBL43379 CHEMBL295028 CHEMBL134301 CHEMBL349784 CHEMBL29175 CHEMBL133673
519 . 1 21 22 1.13 F-c1:c2:n(-C-C):c:c(-C(-O)=O):c(:c:2:c:c:c:1-N(-C)-C-C)=O
#   query=CHEMBL1397841 num hits=10 minimum score=0.95 
#  Using CHEMBL1397841 CHEMBL1309918 CHEMBL1525634 CHEMBL1701534 CHEMBL1493174 CHEMBL1334387 CHEMBL1367436 CHEMBL1406345 CHEMBL1374937 CHEMBL1410933
520 . 1 27 29 1.09 S=c1:n:c2:c:c(-O-C):c(-O):c:c:2:c(:n:1-C-c1:c:c:c(-C(-N-C-C)=O):c:c:1)=O
#   query=CHEMBL1326247 num hits=2 minimum score=1.00 
#  Using CHEMBL1201074 CHEMBL1326247
521 . 1 27 30 0.68 S(-c1:c:c:c2-S-c3:c:c:c:c:c:3-N(-C-C-C-N3-C-C-N(-C)-C-C-3)-c:2:c:1)-C-C
#   query=CHEMBL137410 num hits=5 minimum score=0.98 
#  Using CHEMBL137410 CHEMBL137765 CHEMBL132707 CHEMBL138540 CHEMBL334551
522 . 1 22 23 0.33 Br-C1(-C)-C(-N-C(-N(-C2-O-C(-C-O)-C(-N=N=N)-C-2)-C-1-O-C)=O)=O
#   query=CHEMBL1725890 num hits=3 minimum score=0.96 
#  Using CHEMBL1725890 CHEMBL1894264 CHEMBL1869361
523 . 1 25 28 0.45 s1:c2:c3:c:c(-C):c:c:c:3:o:c(:c:2:c:c:1-C(-N-C-c1:c:c:c:c:c:1)=O)=O
#   query=CHEMBL377042 num hits=2 minimum score=0.98 
#  Using CHEMBL377042 CHEMBL212053
524 . 1 35 39 22.71 Cl-c1:c:c:c(-c2:c:c:c3:c(:n(-c4:c:c:c(-N5-C-C-C(-N-N(-C-C)-C-C)-C-5):n:c:4):n:c:c:3:c:2)=O):c:c:1
#   query=CHEMBL1573155 num hits=2 minimum score=0.98 
#  Using CHEMBL1573155 CHEMBL1521908
525 . 1 18 19 0.13 O1-c2:c:c:c:c:c:2-N(-C-C-C(-N-C-C)=O)-C(-C-1)=O
## Total: 525/1610.7s (0.3/s) Complete: 499/830.7s (0.6/s) Incomplete: 0/0.0s Fail: 26 Kill: 0
#   query=CHEMBL417463 num hits=19 minimum score=0.96 
#  Using CHEMBL1207583 CHEMBL417463 CHEMBL23012 CHEMBL1204774 CHEMBL22940 CHEMBL1204771 CHEMBL279505 CHEMBL1206489 CHEMBL25151 CHEMBL1183083 CHEMBL278807 CHEMBL25653 CHEMBL1204800 CHEMBL22252 CHEMBL1204758 CHEMBL22515 CHEMBL1204762 CHEMBL22666 CHEMBL1204765
526 . 1 25 27 0.37 S1-C(-C)(-C)-C(-N2-C(-C(-N-C(-N-C=C-c3:c:c:c:c:c:3)=O)-C-1-2)=O)-C(-O)=O
#   query=CHEMBL1906991 num hits=4 minimum score=0.95 
#  Using CHEMBL1906991 CHEMBL1883266 CHEMBL97626 CHEMBL319059
527 . 1 23 24 0.24 Cl-c1:c:c(-N2-C(-N)=N-C(-N)=N-C-2(-C)-C):c:c:c:1-O-C-C(-N-C)=O
#   query=CHEMBL374782 num hits=6 minimum score=0.95 
#  Using CHEMBL374782 CHEMBL376067 CHEMBL216914 CHEMBL219915 CHEMBL374646 CHEMBL375989
528 . 1 28 31 2.26 S(-n1:c2:c:c:c(-Cl):c:c:2:c2:c:c:c(-C(-C)-C(-O)=O):c:c:1:2)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL1880320 num hits=2 minimum score=0.96 
#  Using CHEMBL1880320 CHEMBL1409709
529 . 1 30 33 0.81 N1(-C-C-N(-C-c2:o:c:c(-O-C-c3:c:c:c:c(-C):c:3):c(:c:2)=O)-C-C-1)-C(-c1:o:c:c:c:1)=O
#   query=CHEMBL1546434 num hits=4 minimum score=0.95 
#  Using CHEMBL1546434 CHEMBL1360215 CHEMBL1308087 CHEMBL1505694
530 . 1 20 21 0.08 o1:n:c(-C):c(-C-N(-c2:c:c:c:c:c:2)-C(-S)=N-C-C):c:1-C
#   query=CHEMBL370298 num hits=65 minimum score=0.95 
#  Using CHEMBL370298 CHEMBL234370 CHEMBL233515 CHEMBL234369 CHEMBL395914 CHEMBL232288 CHEMBL234161 CHEMBL233289 CHEMBL429072 CHEMBL233719 CHEMBL393936 CHEMBL234160 CHEMBL233743 CHEMBL392274 CHEMBL233742 CHEMBL233950 CHEMBL392484 CHEMBL393956 CHEMBL231662 CHEMBL465278 CHEMBL392236 CHEMBL231894 CHEMBL233949 CHEMBL232523 CHEMBL392237 CHEMBL181102 CHEMBL233948 CHEMBL234372 CHEMBL393955 CHEMBL232104 CHEMBL392715 CHEMBL232669 CHEMBL437565 CHEMBL232517 CHEMBL234578 CHEMBL194447 CHEMBL231681 CHEMBL392090 CHEMBL397405 CHEMBL193034 CHEMBL231680 CHEMBL393790 CHEMBL442075 CHEMBL1162959 CHEMBL234796 CHEMBL233941 CHEMBL232122 CHEMBL231805 CHEMBL231898 CHEMBL393970 CHEMBL231895 CHEMBL233730 CHEMBL394086 CHEMBL234151 CHEMBL429443 CHEMBL232484 CHEMBL234975 CHEMBL394085 CHEMBL395217 CHEMBL399827 CHEMBL231685 CHEMBL398057 CHEMBL183536 CHEMBL411803 CHEMBL233509
531 . 1 27 29 3.64 S(-N(-C-C)-C1-C-c2:c:c(-C):c:c:c:2-N(-C-c2:n:c:n:c:2)-C-1)(-c(:n:c):c)(=O)=O
#   query=CHEMBL1404845 num hits=13 minimum score=0.95 
#  Using CHEMBL1404845 CHEMBL1497910 CHEMBL1567186 CHEMBL1582896 CHEMBL1348914 CHEMBL1424496 CHEMBL1413627 CHEMBL1556758 CHEMBL1441631 CHEMBL1487909 CHEMBL1542464 CHEMBL1306898 CHEMBL1489436
532 . 1 22 24 0.35 O=C(-N)-C-C-n1:n:c(-c2:c:c:c:c:c:2):c2:c:c:c:c:c:2:c:1=O
#   query=CHEMBL1893312 num hits=5 minimum score=0.97 
#  Using CHEMBL1893312 CHEMBL1879968 CHEMBL1866398 CHEMBL1610815 CHEMBL1524518
533 . 1 31 33 0.34 F-c1:c:c:c(-S-C-C-C(-N(-c2:c(:n:c(:n(-C-c3:c:c:c:c:c:3):c:2-N)=O)=O)-C-C)=O):c:c:1
#   query=CHEMBL1681835 num hits=3 minimum score=0.95 
#  Using CHEMBL1681835 CHEMBL1681882 CHEMBL1681841
534 . 1 32 35 1.30 O=C(-N-C)-c1:c:c(-Cl):c(-N2-C-C-N(-C3-C-C-N(-C-c4:c:c:c(-Cl):c:c:4)-C-C-3)-C(-C)-C-2):n:c:1
#   query=CHEMBL285857 num hits=9 minimum score=0.96 
#  Using CHEMBL285857 CHEMBL34101 CHEMBL281265 CHEMBL281671 CHEMBL31101 CHEMBL432679 CHEMBL33209 CHEMBL30767 CHEMBL286763
535 . 1 41 43 1.81 Cl-c1:c:c(-C(-N-C(-C-C-C(-N-C(-C-C-C(-O)=O)-C(-N-C-C-C)=O)=O)-C(-N2-C-C-C3(-C-C-C-C-3)-C-C-2)=O)=O):c:c(-Cl):c:1
#   query=CHEMBL35588 num hits=2 minimum score=0.96 
#  Using CHEMBL35588 CHEMBL89683
536 . 1 28 31 0.35 N(-C-c1:c:c:c(-N-c2:c3:c:c:c:c:c:3:n:c3:c:c:c:c:c:3:2):c:c:1)-C-C-C-C-C
#   query=CHEMBL362415 num hits=3 minimum score=0.96 
#  Using CHEMBL362415 CHEMBL185060 CHEMBL56064
537 . 1 20 23 0.41 F-c1:n:c:c(-C2-C-C3-N-C-2-C-C-3):c:c:1-c1:c:c:c:c:c:1
#   query=CHEMBL536228 num hits=3 minimum score=0.97 
#  Using CHEMBL536228 CHEMBL530669 CHEMBL549249
538 . 1 24 26 0.46 N1(-C-C=C(-c2:c3:c:c:c:c:c:3:n:c:2)-C-C-1)-C-C-C-C-C-C-C-C-C
#   query=CHEMBL566916 num hits=28 minimum score=0.95 
#  Using CHEMBL566916 CHEMBL568000 CHEMBL567127 CHEMBL584101 CHEMBL567162 CHEMBL567773 CHEMBL566719 CHEMBL585680 CHEMBL566718 CHEMBL582987 CHEMBL566937 CHEMBL567369 CHEMBL567115 CHEMBL566499 CHEMBL567334 CHEMBL565860 CHEMBL566502 CHEMBL566704 CHEMBL566500 CHEMBL567149 CHEMBL566936 CHEMBL585682 CHEMBL566703 CHEMBL583891 CHEMBL582785 CHEMBL566935 CHEMBL567114 CHEMBL582782
539 . 1 22 24 0.46 N(-c1:c(-C):c(-N-c2:c:c:c:c:c:2):n2:n:c:c:c:2:c:1-C#N)-C-C
#   query=CHEMBL1257585 num hits=4 minimum score=0.95 
#  Using CHEMBL1257585 CHEMBL1256235 CHEMBL1255974 CHEMBL1257354
540 . 1 19 21 0.22 n1(-C-c2:c:c:c:c(-O):c:2):c2:c:c(-C):c:c:c:2:o:c:1=O
#   query=CHEMBL1852198 num hits=3 minimum score=0.96 
#  Using CHEMBL1852198 CHEMBL1852200 CHEMBL1852055
541 . 1 21 23 0.30 s1:c:c(-N-C(-C(-N)-C)=O):c2-C(-c3:c:c:c:c:c:3-C(-c:1:2)=O)=O
#   query=CHEMBL370190 num hits=8 minimum score=0.97 
#  Using CHEMBL370190 CHEMBL203367 CHEMBL203261 CHEMBL201656 CHEMBL383131 CHEMBL201532 CHEMBL372942 CHEMBL201148
542 . 1 27 30 3.83 Cl-c1:c:c:c2:c(-N3-N=C(-c4:c:c:c:c:c:4)-C-C-3(-O)-C(-F)(-F)-F):c:c:n:c:2:c:1
#   query=CHEMBL1730997 num hits=2 minimum score=0.96 
#  Using CHEMBL1730997 CHEMBL1566765
543 . 1 27 30 0.50 S(-N1-c2:c:c:c:c:c:2-C-C-1)(-c1:c:c:c:c(-C(-N-C-c2:o:c:c:c:2)=O):c:1)(=O)=O
#   query=CHEMBL1318777 num hits=2 minimum score=0.96 
#  Using CHEMBL1318777 CHEMBL1489710
544 . 1 22 24 0.24 S(-C)(-c1:c:c:c(-c2:n:c3:n(:c:c(-C(-O)=O):c:c:3):c:2):c:c:1)(=O)=O
#   query=CHEMBL1508934 num hits=2 minimum score=0.98 
#  Using CHEMBL1508934 CHEMBL1433144
545 . 1 23 25 0.26 s1:c(-C):c2-C(-N-C(-N-c:2:c:1-C(-O-C-C)=O)(-C)-c1:c:c:c:c:c:1)=O
#   query=CHEMBL123936 num hits=9 minimum score=0.95 
#  Using CHEMBL123936 CHEMBL120893 CHEMBL121374 CHEMBL119822 CHEMBL123280 CHEMBL121102 CHEMBL123361 CHEMBL333313 CHEMBL331404
546 . 1 24 26 0.43 O=c1:n(-C-C):c2-C-C-C-C(-N-C-C-c3:c:c:c(-Cl):c(-Cl):c:3)-c:2:c:c:1
#   query=CHEMBL322547 num hits=29 minimum score=0.95 
#  Using CHEMBL322547 CHEMBL109248 CHEMBL353560 CHEMBL323791 CHEMBL112770 CHEMBL110064 CHEMBL112417 CHEMBL111023 CHEMBL112314 CHEMBL320763 CHEMBL109474 CHEMBL432974 CHEMBL111218 CHEMBL320124 CHEMBL323485 CHEMBL110904 CHEMBL320569 CHEMBL323175 CHEMBL321831 CHEMBL326685 CHEMBL112777 CHEMBL323989 CHEMBL112877 CHEMBL323951 CHEMBL430683 CHEMBL110053 CHEMBL109478 CHEMBL324685 CHEMBL324586
547 . 1 31 33 2.75 N1(-C-C(-N(-C-C-C-C)-C-C-C-C)=O)-C-C(-c2:c:c:c3-O-C-O-c:3:c:2)-C(-C(-O)=O)-C-1-C-C
#   query=CHEMBL1743303 num hits=2 minimum score=0.96 
#  Using CHEMBL1743303 CHEMBL1312
548 . 1 22 23 0.16 N-C(-C-c1:c:c:c(-O-c2:c:c:c(-O):c(-I):c:2):c(-I):c:1)-C(-O)=O
#   query=CHEMBL1865869 num hits=3 minimum score=0.95 
#  Using CHEMBL1865869 CHEMBL1716068 CHEMBL1864042
549 . 1 31 33 0.29 S(-N1-C-C-N(-C(-C-O-C(-C-O-c2:c:c:c:c:c:2)=O)=O)-C-C-1)(-c1:c:c:c(-C):c:c:1-C)(=O)=O
#   query=CHEMBL1790489 num hits=6 minimum score=0.95 
#  Using CHEMBL1790489 CHEMBL1790482 CHEMBL1790481 CHEMBL1790480 CHEMBL1790486 CHEMBL1790487
550 . 1 74 74 6.68 Cl-C-C(-O)-C1-N-C(-C(-N-C(-C(-N-C(-C(-N-C(-C(-N-C(-C(-N-C(-C(-N-C(-C(-N-C(-C(-N-C(-C-C(-O)-C-C)=O)-C-O-C-1=O)=O)-C-C-N)=O)-C-C(-O)=O)=O)-C-C-C-C-N)=O)-C-C-N)=O)-C(-O)-C)=O)=C-C)=O)-C(-O)-C(-O)=O)=O
## Total: 550/1639.2s (0.3/s) Complete: 524/859.2s (0.6/s) Incomplete: 0/0.0s Fail: 26 Kill: 0
#   query=CHEMBL560498 num hits=17 minimum score=0.95 
#  Using CHEMBL560498 CHEMBL557073 CHEMBL561229 CHEMBL560631 CHEMBL561431 CHEMBL561897 CHEMBL549938 CHEMBL561032 CHEMBL550423 CHEMBL562494 CHEMBL552386 CHEMBL563464 CHEMBL564602 CHEMBL564174 CHEMBL560433 CHEMBL559505 CHEMBL558278
551 . 1 26 28 0.55 n1(-C):c:c(-C(-c2:c:c(-O-C):c(-O-C):c(-O-C):c:2)=O):c2:c:c:c(-O-C):c:c:1:2
#   query=CHEMBL525996 num hits=8 minimum score=0.96 
#  Using CHEMBL525996 CHEMBL484517 CHEMBL526528 CHEMBL500912 CHEMBL500671 CHEMBL500913 CHEMBL484110 CHEMBL484310
552 . 1 17 19 0.32 S1-c2:c:c:c:c:c:2-C2-N-C(-N(-C-C)-C(-C-1-2)=O)=O
#   query=CHEMBL1905016 num hits=2 minimum score=0.99 
#  Using CHEMBL1905016 CHEMBL1895019
553 . 1 31 33 0.30 S1(-N(-C-c2:c:c:c(-O-C):c:c:2)-C(-C-C(-O-C)=O)-c2:c:c:c(-C=C-C(-O-C)=O):c:c-1:2)(=O)=O
#   query=CHEMBL1702180 num hits=2 minimum score=0.96 
#  Using CHEMBL1702180 CHEMBL1893539
554 . 1 32 34 0.40 O=C(-N-c1:c:c:c:c:c:1)-C-N(-C)-C-C(-c1:c(:n(-C):c(:n(-C-c2:c:c:c:c:c:2):c:1-N)=O)=O)=O
#   query=CHEMBL1183996 num hits=21 minimum score=0.95 
#  Using CHEMBL1183996 CHEMBL90007 CHEMBL120623 CHEMBL329118 CHEMBL330568 CHEMBL88607 CHEMBL313395 CHEMBL325722 CHEMBL92164 CHEMBL315865 CHEMBL330784 CHEMBL118776 CHEMBL329811 CHEMBL120801 CHEMBL330491 CHEMBL333788 CHEMBL90486 CHEMBL119684 CHEMBL120184 CHEMBL91188 CHEMBL118673
555 . 1 22 25 5.49 n12-C3-c4:c:c:c:c:c:4-C(-C(-c:c:c)(-c:c:c)-C-3)-c:2:c:c:c:c:1
#   query=CHEMBL454856 num hits=11 minimum score=0.95 
#  Using CHEMBL454856 CHEMBL203034 CHEMBL507464 CHEMBL455380 CHEMBL510413 CHEMBL377950 CHEMBL452263 CHEMBL203198 CHEMBL198346 CHEMBL382115 CHEMBL201431
556 . 1 24 26 0.29 S(-c1:c:c:c:c:c:1)-c1:n:c(-N):c(-C#N):c(-c2:c:c:c:c:c:2):c:1-C#N
#   query=CHEMBL574919 num hits=11 minimum score=0.95 
#  Using CHEMBL574919 CHEMBL574918 CHEMBL575106 CHEMBL572923 CHEMBL577395 CHEMBL574898 CHEMBL575951 CHEMBL575583 CHEMBL99779 CHEMBL586055 CHEMBL568703
557 . 1 26 30 6.93 O=C1-N(-c2:c:c:c:c:c:2-c2:n:c3:c:c:c:c:c:3:c:2-C-1)-C-c1:c:c:c:c:c:1
#   query=CHEMBL1881953 num hits=5 minimum score=0.97 
#  Using CHEMBL1881953 CHEMBL1877469 CHEMBL1344739 CHEMBL1889670 CHEMBL1334787
558 . 1 25 28 0.47 O=C(-N-c1:s:c(-S-C-c2:c:c:c:c:c:2):n:n:1)-c1:c:c:c2:n:c:s:c:2:c:1
#   query=CHEMBL570850 num hits=3 minimum score=0.96 
#  Using CHEMBL570850 CHEMBL568785 CHEMBL584945
559 . 1 30 32 0.38 S(-N-c1:c:c(-C(-N)=O):c:c:c:1-O-c1:c:c:c:c(-C-C(-O)=O):c:1)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL198696 num hits=29 minimum score=0.95 
#  Using CHEMBL198696 CHEMBL198836 CHEMBL197078 CHEMBL199269 CHEMBL199049 CHEMBL196862 CHEMBL438619 CHEMBL196962 CHEMBL198792 CHEMBL196958 CHEMBL198462 CHEMBL199443 CHEMBL198463 CHEMBL370110 CHEMBL197240 CHEMBL197007 CHEMBL1086849 CHEMBL196914 CHEMBL371094 CHEMBL197338 CHEMBL197011 CHEMBL197064 CHEMBL197445 CHEMBL1088418 CHEMBL200951 CHEMBL197344 CHEMBL200950 CHEMBL198999 CHEMBL371221
560 . 1 29 32 7.00 s1:c2:n:c:n(-C-C-N3-C-C-N(-c:c:c:c:c:c)-C-C-3):c(:c:2:c2-C-C-N(-C)-C-c:1:2)=O
#   query=CHEMBL1409142 num hits=2 minimum score=0.95 
#  Using CHEMBL1409142 CHEMBL1447881
561 . 1 23 25 0.13 S(-N1-C-C-C-C-1)(-c1:n:c:n(-C-C(-N-c2:c:c:c:c:c:2)=O):c:1)(=O)=O
#   query=CHEMBL1728555 num hits=2 minimum score=0.99 
#  Using CHEMBL1728555 CHEMBL1879677
562 . 1 19 21 0.30 N1(-C-C-C-C(-C)-C-1)-C(-c1:c:c:c2-O-C-C-O-c:2:c:1)=O
#   query=CHEMBL564709 num hits=3 minimum score=0.95 
#  Using CHEMBL564709 CHEMBL550392 CHEMBL554692
563 . 1 25 28 0.55 N1(-C-c2:n3:c(:n:c:2-C):c:c(-C):n:c:3-C)-C-C-N(-c2:c:c:c:c:c:2)-C-C-1
#   query=CHEMBL505706 num hits=9 minimum score=0.95 
#  Using CHEMBL505706 CHEMBL501241 CHEMBL450460 CHEMBL526537 CHEMBL498869 CHEMBL451588 CHEMBL524525 CHEMBL525454 CHEMBL504721
564 . 1 114 113 8.88 O-C(-C(-N-C(-C(-N-C(-C(-N-C(-C(-N-C(-C(-N-C(-C-N-C(-C(-N-C(-C(-N-C(-C(-N-C(-C(-N-C(-C(-N-C(-C(-N-C(-C-N-C(-C(-N-C(-C(-N-C(-C-N)=O)-C-C-C(-N)=O)=O)-C-C)=O)=O)-C-C-C-N-C(-N)=N)=O)-C-C-C(-N)=O)=O)-C-C)=O)-C)=O)-C(-C)-C-C)=O)-C-C)=O)=O)-C-C(-O)=O)=O)-C-C(-O)=O)=O)-C-C)=O)-C-C(-N)=O)=O)-C-C-C-N-C(-N)=N)=O
#   query=CHEMBL204837 num hits=6 minimum score=0.96 
#  Using CHEMBL204837 CHEMBL207930 CHEMBL204783 CHEMBL205296 CHEMBL207758 CHEMBL203427
565 . 1 21 23 0.31 N1(-C-C-C2-N-c3:c:c(-C):c(-O-C):c(-C):c:3-C-2-C-1)-C(-O-C)=O
#   query=CHEMBL1271958 num hits=2 minimum score=0.97 
#  Using CHEMBL1271958 CHEMBL1272014
566 . 1 33 35 0.41 P(-N1-C-C(-C(-C(-C-1)=C-c1:c:c:c(-O-C):c(-O-C):c:1)=O)=C-c1:c:c:c(-O-C):c(-O-C):c:1)(-O)(-O)=O
#   query=CHEMBL1584007 num hits=3 minimum score=0.96 
#  Using CHEMBL1584007 CHEMBL1510813 CHEMBL1378692
567 . 1 28 30 0.30 S(-c1:n:c(-C):n:c2:n(-C):c(:n(-C):c(:c:2:1)=O)=O)-C-C(-N-C-C-c1:c:c:c:c:c:1)=O
#   query=CHEMBL316594 num hits=17 minimum score=0.95 
#  Using CHEMBL316594 CHEMBL424650 CHEMBL138133 CHEMBL139586 CHEMBL542741 CHEMBL556174 CHEMBL139381 CHEMBL423362 CHEMBL95652 CHEMBL98987 CHEMBL97571 CHEMBL543916 CHEMBL555154 CHEMBL95435 CHEMBL138344 CHEMBL95702 CHEMBL337356
568 . 1 21 23 0.61 N(-C)-C-C1-O-C(-C(-c2:c:c:c:c:c:2)(-c2:c:c:c:c:c:2)-C-1)=O
#   query=CHEMBL607789 num hits=12 minimum score=0.95 
#  Using CHEMBL607789 CHEMBL611307 CHEMBL610434 CHEMBL609847 CHEMBL558882 CHEMBL607731 CHEMBL191917 CHEMBL551104 CHEMBL62847 CHEMBL195193 CHEMBL195660 CHEMBL399890
569 . 1 18 20 0.31 O1-C(-C)-C(-O)-C(-O)-C-1-n1:c:n:c2:c(-N):n:c:n:c:1:2
#   query=CHEMBL1568073 num hits=7 minimum score=0.96 
#  Using CHEMBL1568073 CHEMBL1481732 CHEMBL1611132 CHEMBL589969 CHEMBL1446979 CHEMBL1705701 CHEMBL1436837
570 . 1 23 26 0.54 n1(-C-c2:c:c:c:c:c:2):n:c2-c3:c(-C):c(-C(-O)=O):o:c:3-C-C-c:2:c:1
#   query=CHEMBL1372219 num hits=2 minimum score=0.98 
#  Using CHEMBL1372219 CHEMBL1506777
571 . 1 20 20 0.04 N(-S(-c1:c:c(-C=C-C(-O)=O):c:c:c:1-C)(=O)=O)(-C)-C-C-O
#   query=CHEMBL1398322 num hits=40 minimum score=0.95 
#  Using CHEMBL1398322 CHEMBL1555636 CHEMBL1315499 CHEMBL1531144 CHEMBL1394603 CHEMBL1560574 CHEMBL1543642 CHEMBL1368867 CHEMBL1705482 CHEMBL1890925 CHEMBL1356859 CHEMBL1336076 CHEMBL1395815 CHEMBL1708109 CHEMBL1703501 CHEMBL1904516 CHEMBL1502308 CHEMBL1591001 CHEMBL1361906 CHEMBL1496547 CHEMBL1396182 CHEMBL1553684 CHEMBL1512754 CHEMBL1879590 CHEMBL1731673 CHEMBL1318131 CHEMBL1710611 CHEMBL1358364 CHEMBL1731104 CHEMBL1320587 CHEMBL1442298 CHEMBL1437099 CHEMBL1467536 CHEMBL1494486 CHEMBL1718493 CHEMBL1564325 CHEMBL1492201 CHEMBL1891053 CHEMBL1514270 CHEMBL1318231
572 . 1 26 29 3.08 S(-c1:n:c(-c2:c:c:c:c:c:2):n:c2-O-c3:c(-C):n:c:c(-C-O):c:3-C-c:2:1)-C-C
#   query=CHEMBL253459 num hits=3 minimum score=0.97 
#  Using CHEMBL253459 CHEMBL253668 CHEMBL254934
573 . 1 29 31 0.65 Cl-c1:c2-C-C-C-O-c:2:c:c:c:1-C(-N-N(-C(-c1:c:c:c:c(-O-C):c:1)=O)-C(-C)(-C)-C)=O
#   query=CHEMBL213117 num hits=41 minimum score=0.95 
#  Using CHEMBL213117 CHEMBL212660 CHEMBL214253 CHEMBL212846 CHEMBL385828 CHEMBL380048 CHEMBL378347 CHEMBL484985 CHEMBL215762 CHEMBL214140 CHEMBL211929 CHEMBL212798 CHEMBL213475 CHEMBL385349 CHEMBL209541 CHEMBL384829 CHEMBL212945 CHEMBL384103 CHEMBL213019 CHEMBL212797 CHEMBL377867 CHEMBL384293 CHEMBL215706 CHEMBL385194 CHEMBL384635 CHEMBL213422 CHEMBL377456 CHEMBL413579 CHEMBL212494 CHEMBL214172 CHEMBL212594 CHEMBL211627 CHEMBL379322 CHEMBL212495 CHEMBL211626 CHEMBL379347 CHEMBL378171 CHEMBL215815 CHEMBL378472 CHEMBL213367 CHEMBL487335
574 . 1 22 25 4.60 N1-C(-c2:c3:c4:c:c:c:c:c:4:n:c:3:c:c(-c(:c):c:c):c:2-C-1=O)=O
#   query=CHEMBL1405423 num hits=2 minimum score=0.95 
#  Using CHEMBL1405423 CHEMBL1484317
575 . 1 27 29 0.24 S(-c1:s:c(-N-c2:c:c:c:c:c:2-C):n:n:1)-C-C(-N-c1:c:c:c:c:c:1-N(-O)=O)=O
## Total: 575/1682.3s (0.3/s) Complete: 549/902.3s (0.6/s) Incomplete: 0/0.0s Fail: 26 Kill: 0
#   query=CHEMBL1348028 num hits=5 minimum score=0.97 
#  Using CHEMBL1348028 CHEMBL1543728 CHEMBL1580585 CHEMBL1698712 CHEMBL1584963
576 . 1 15 15 0.01 o1:c:c:c:c:1-C=N-N-C(-C-C-C-C-C)=O
#   query=CHEMBL1601055 num hits=2 minimum score=0.96 
#  Using CHEMBL1601055 CHEMBL1890599
577 . 1 25 27 0.36 N1(-C-C(-N-c2:c:c:c(-O):c(-O-C):c:2)=O)-C-C(-c2:c:c:c:c:c:2)-C-C-1=O
#   query=CHEMBL275268 num hits=9 minimum score=0.95 
#  Using CHEMBL275268 CHEMBL274570 CHEMBL12506 CHEMBL267544 CHEMBL273388 CHEMBL13151 CHEMBL274142 CHEMBL12921 CHEMBL12725
578 . 1 38 40 2.86 F-C-C-C1-C-C-N(-C(-C(-N-S(-c2:c:n:c:c:c:2-N-C(-C-c2:c:c:c:c:c:2)-C-O)(=O)=O)-c(:c:c):c:c)=O)-C-C-1
#   query=CHEMBL1416207 num hits=2 minimum score=0.98 
#  Using CHEMBL1416207 CHEMBL1436540
579 . 1 24 27 0.60 O(-C)-c1:c:c:c:c(-c2:c:c:c3:n:c:n:c(-N4-C-C-N-C-C-4):c:3:c:2):c:1
#   query=CHEMBL6440 num hits=18 minimum score=0.95 
#  Using CHEMBL6440 CHEMBL6826 CHEMBL6793 CHEMBL6862 CHEMBL415290 CHEMBL7069 CHEMBL6861 CHEMBL52934 CHEMBL415293 CHEMBL266943 CHEMBL267665 CHEMBL301513 CHEMBL291497 CHEMBL7298 CHEMBL301655 CHEMBL46547 CHEMBL449393 CHEMBL7009
580 . 1 20 22 0.49 O(-C)-C(-c1:n:c:n2-c3:c:c:c:c:c:3-C(-N(-C)-C-c:2:1)=O)=O
#   query=CHEMBL1508810 num hits=6 minimum score=0.95 
#  Using CHEMBL1508810 CHEMBL1490456 CHEMBL1422448 CHEMBL1391309 CHEMBL1545024 CHEMBL1535656
581 . 1 21 23 0.47 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=CHEMBL527558 num hits=2 minimum score=0.97 
#  Using CHEMBL527558 CHEMBL533786
582 . 1 34 37 1.41 S(-N-C-c(:c):c:c:c)(-c1:s:c(-c2:c:c(-C-N-C3-C-c4:c:c:c:c:c:4-C-3):c:c:c:2-O-C):c:c:1)(=O)=O
#   query=CHEMBL10580 num hits=3 minimum score=0.96 
#  Using CHEMBL10580 CHEMBL10491 CHEMBL274151
583 . 1 20 21 0.10 Cl-c1:c:c:c(-C(-C(-O)(-C-C-C)-C-n2:n:c:n:c:2)=O):c:c:1
#   query=CHEMBL424969 num hits=3 minimum score=0.97 
#  Using CHEMBL424969 CHEMBL414820 CHEMBL175689
584 . 1 26 27 0.18 N(-C(-C-C)=O)-C(-C-C(-N)=O)-C(-N-C-C-C-c1:c:c:c:c2:c:c:c:c:c:2:1)=O
#   query=CHEMBL411029 num hits=4 minimum score=0.96 
#  Using CHEMBL411029 CHEMBL408171 CHEMBL257488 CHEMBL272212
585 . 1 30 33 2.40 N-c1:s:c(-c2:c:c:c:c:c:2):c(-c2:c:c:c:c(-C(-F)(-F)-F):c:2):c:1-C(-c1:c:c:c:c:c:1)=O
#   query=CHEMBL207482 num hits=32 minimum score=0.95 
#  Using CHEMBL207482 CHEMBL210649 CHEMBL210890 CHEMBL379032 CHEMBL251869 CHEMBL378020 CHEMBL210609 CHEMBL210212 CHEMBL265213 CHEMBL378743 CHEMBL261819 CHEMBL426504 CHEMBL379474 CHEMBL210213 CHEMBL254725 CHEMBL260976 CHEMBL207524 CHEMBL265212 CHEMBL208143 CHEMBL378570 CHEMBL383201 CHEMBL427911 CHEMBL441530 CHEMBL259130 CHEMBL210747 CHEMBL380284 CHEMBL210938 CHEMBL259300 CHEMBL207434 CHEMBL408936 CHEMBL210482 CHEMBL251870
586 . 1 26 29 2.30 O=c1:n(-C):c2:n:c(-c3:c:n:n(-C-c4:c:c:c:c:c:4):c:3):n:c:2:c(:n:1-C-C)=O
#   query=CHEMBL1587026 num hits=2 minimum score=0.98 
#  Using CHEMBL1587026 CHEMBL1581762
587 . 1 27 30 0.71 N(-C-c1:c:c:n:c:c:1)(-C-C1-O-C-C-C-1)-C(-c1:o:c2:c:c:c(-C):c:c:2:c:1-C)=O
#   query=CHEMBL288627 num hits=7 minimum score=0.95 
#  Using CHEMBL288627 CHEMBL288155 CHEMBL288413 CHEMBL431312 CHEMBL287792 CHEMBL43030 CHEMBL289593
588 F -1 -1 -1 30.00 -
#   query=CHEMBL195692 num hits=8 minimum score=0.95 
#  Using CHEMBL195692 CHEMBL194045 CHEMBL195273 CHEMBL372636 CHEMBL371201 CHEMBL192550 CHEMBL371045 CHEMBL436082
589 . 1 40 44 13.86 S(-N(-C-C(-C)-C)-C-C(-O)-C(-N-C(-O-C1-C2-C-C-O-C-2-O-C-1)=O)-C-c1:c:c:c:c:c:1)(-c1:c:c:c2:n:c:s:c:2:c:1)(=O)=O
#   query=CHEMBL1608757 num hits=2 minimum score=0.96 
#  Using CHEMBL1608757 CHEMBL1426362
590 . 1 26 28 0.48 Br-c1:c:c:c2:n:c(-C):n(-c3:c:c:c(-N(-O)=O):c(-C(-F)(-F)-F):c:3):c(:c:2:c:1)=O
#   query=CHEMBL203309 num hits=2 minimum score=0.96 
#  Using CHEMBL203309 CHEMBL248705
591 . 1 13 13 0.03 S1-C(-C(-C)=C(-O)-C-1(-C)-C=C-C=C)=O
#   query=CHEMBL1380647 num hits=2 minimum score=0.96 
#  Using CHEMBL1380647 CHEMBL1464152
592 . 1 21 22 0.10 N(-O)(-c1:c:c(-C(-O)=O):c:c:c:1-N-c1:c:c:c:c:c:1-O-C)=O
#   query=CHEMBL1315243 num hits=2 minimum score=1.00 
#  Using CHEMBL1315243 CHEMBL1472580
593 . 1 29 30 0.06 N(-O-C-c1:c:c:c:c:c:1)(-C-C-C-C-C-O-C-c1:c:c:c:c:c:1)-C(-O-C(-C)(-C)-C)=O
#   query=CHEMBL53726 num hits=3 minimum score=0.97 
#  Using CHEMBL53726 CHEMBL52631 CHEMBL53257
594 . 1 28 30 0.36 N(-C-c1:c:c:c:n:c:1)-C-C-C-O-c1:c:c:c:c2:o:c(-C(-O-C-C)=O):c(-C-C):c:2:1
#   query=CHEMBL1311345 num hits=2 minimum score=0.99 
#  Using CHEMBL1311345 CHEMBL1575478
595 . 1 27 29 0.23 S(-N1-C-C-C-C-C-1)(-N1-C-C-C(-C(-N-C-C-N2-C-C-C-C-C-2-C)=O)-C-C-1)(=O)=O
#   query=CHEMBL9804 num hits=3 minimum score=0.98 
#  Using CHEMBL9804 CHEMBL10182 CHEMBL10103
596 . 1 20 22 0.30 S(-N)(-c1:c:c2:c(-N=O):c(-O):n:c:2:c2-C-C-C-C-c:2:1)(=O)=O
#   query=CHEMBL1706373 num hits=11 minimum score=0.95 
#  Using CHEMBL1706373 CHEMBL1735235 CHEMBL1301345 CHEMBL1865518 CHEMBL1430550 CHEMBL1449566 CHEMBL1505790 CHEMBL1873967 CHEMBL1454220 CHEMBL1441514 CHEMBL1426796
597 . 1 22 24 0.48 O=C(-N-C-C-C)-C-n1:n2:c(:n:c(:c:c:2-C)=O):c2:c:c:c:c:c:1:2
#   query=CHEMBL472646 num hits=2 minimum score=0.96 
#  Using CHEMBL472646 CHEMBL469642
598 F -1 -1 -1 30.00 -
#   query=CHEMBL494148 num hits=7 minimum score=0.95 
#  Using CHEMBL494148 CHEMBL523172 CHEMBL450055 CHEMBL444656 CHEMBL492734 CHEMBL492906 CHEMBL522828
599 . 1 25 27 0.35 N(-c1:c:c:c:c:c:1)-C1-C(-c2:c(-C):n:c(-C):c(-C(-O-C)=O):c:2-C(-C=1)=O)=O
#   query=CHEMBL513572 num hits=2 minimum score=0.96 
#  Using CHEMBL513572 CHEMBL507751
600 . 1 19 20 0.09 N1(-O)-C(-C(-c2:c:c:c(-O):c:c:2)=C(-C-C(-C)-C)-C-1=O)=O
## Total: 600/1770.5s (0.3/s) Complete: 572/930.5s (0.6/s) Incomplete: 0/0.0s Fail: 28 Kill: 0
#   query=CHEMBL1515618 num hits=5 minimum score=0.96 
#  Using CHEMBL1515618 CHEMBL1877323 CHEMBL1890029 CHEMBL1433545 CHEMBL1883474
601 . 1 21 24 0.42 O1-c2:c:c:c:c:c:2-n2:c(:n(-C-c3:c:c:c:c:c:3):n:c:2-C-1)=O
#   query=CHEMBL1572599 num hits=2 minimum score=0.98 
#  Using CHEMBL1572599 CHEMBL1545983
602 . 1 20 21 0.15 O=C(-N-C-C-n1:c2:c:c:c:c:c:2:c:c:1-C)-C(-C-C)-C-C
#   query=CHEMBL1446550 num hits=3 minimum score=0.95 
#  Using CHEMBL1446550 CHEMBL1376388 CHEMBL1524171
603 . 1 20 22 0.32 O=C1-N(-C-C-C)-C(-N-c2:c:c:c:c:c-1:2)-c1:c:c:c:c:c:1
#   query=CHEMBL1830461 num hits=3 minimum score=0.95 
#  Using CHEMBL1830461 CHEMBL1830335 CHEMBL1830336
604 . 1 30 33 0.65 Cl-c1:n:n:c(-n2:n:c(-C-C-C(-O-c3:c:c:c:c:c:3)=O):c:c:2-c2:c:c:c(-C):c:c:2):c:c:1
#   query=CHEMBL286571 num hits=2 minimum score=0.98 
#  Using CHEMBL286571 CHEMBL21031
605 . 1 24 26 0.34 S(-c1:c:c:c:c:c:1)-C-c1:c:c:c:c(-N2-C(-N)=N-C(-N)=N-C-2(-C)-C):c:1
#   query=CHEMBL1730421 num hits=4 minimum score=0.95 
#  Using CHEMBL1730421 CHEMBL1318396 CHEMBL1706512 CHEMBL1560306
606 . 1 26 27 0.15 n1(-C-C(-C)-C):c(:n(-C):c(:c(-C(-C-O-C(-c2:c:c:c:c:c:2)=O)=O):c:1-N)=O)=O
#   query=CHEMBL1391865 num hits=2 minimum score=0.95 
#  Using CHEMBL1391865 CHEMBL1713799
607 . 1 32 34 0.20 S(-N(-C)-c1:c:c:c(-O-C-C(-N-C-C-c2:c:c:c(-O-C):c:c:2)=O):c:c:1)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL1864221 num hits=7 minimum score=0.96 
#  Using CHEMBL1864221 CHEMBL1554392 CHEMBL1403551 CHEMBL1433633 CHEMBL1475155 CHEMBL1434200 CHEMBL1491462
608 . 1 31 35 2.60 S(-c1:n:c2:c3:c:c:c:c:c:3:n:c:2:c(:n:1-c1:c:c:c:c:c:1)=O)-C-c1:o:c(-C(-O-C)=O):c:c:1
#   query=CHEMBL1290187 num hits=100 minimum score=0.96 
#  Using CHEMBL1290187 CHEMBL1290080 CHEMBL1290079 CHEMBL1290298 CHEMBL1290414 CHEMBL1287835 CHEMBL1290523 CHEMBL1290638 CHEMBL1290639 CHEMBL1290299 CHEMBL1290755 CHEMBL1290524 CHEMBL1290413 CHEMBL1289984 CHEMBL221007 CHEMBL375527 CHEMBL218415 CHEMBL227348 CHEMBL263314 CHEMBL263589 CHEMBL374959 CHEMBL405058 CHEMBL414466 CHEMBL413404 CHEMBL384588 CHEMBL407604 CHEMBL415829 CHEMBL1207517 CHEMBL1681929 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL499925 CHEMBL440258 CHEMBL1207820 CHEMBL413403 CHEMBL218775 CHEMBL263464 CHEMBL266042 CHEMBL268828 CHEMBL386533 CHEMBL386790 CHEMBL404974 CHEMBL412043 CHEMBL409616 CHEMBL406741 CHEMBL437228 CHEMBL437993 CHEMBL440071 CHEMBL442520 CHEMBL441012 CHEMBL441178 CHEMBL438458 CHEMBL438056 CHEMBL454725 CHEMBL505509 CHEMBL505204 CHEMBL1207775 CHEMBL1206365 CHEMBL413400 CHEMBL410583 CHEMBL506038 CHEMBL414089 CHEMBL437832 CHEMBL406712 CHEMBL437218
609 . 1 6 5 0.10 c(-C)(:c:c):c-C
#   query=CHEMBL448221 num hits=10 minimum score=0.95 
#  Using CHEMBL448221 CHEMBL505409 CHEMBL443189 CHEMBL498942 CHEMBL451644 CHEMBL505225 CHEMBL446789 CHEMBL510690 CHEMBL502974 CHEMBL507051
610 F -1 -1 -1 30.00 -
#   query=CHEMBL503475 num hits=15 minimum score=0.95 
#  Using CHEMBL503475 CHEMBL507317 CHEMBL505235 CHEMBL510894 CHEMBL510621 CHEMBL499386 CHEMBL508569 CHEMBL507588 CHEMBL505870 CHEMBL451658 CHEMBL444719 CHEMBL526892 CHEMBL394723 CHEMBL412486 CHEMBL453451
611 F -1 -1 -1 30.00 -
#   query=CHEMBL1374376 num hits=6 minimum score=0.96 
#  Using CHEMBL1374376 CHEMBL1368920 CHEMBL1709838 CHEMBL1515114 CHEMBL1905954 CHEMBL1512437
612 . 1 29 30 0.39 N1(-C-C(-N(-c2:c(:n:c(:n(-C-C-C):c:2-N)=O)=O)-C-C)=O)-C(-C(-C-C)-C(-C-C)-C-1=O)=O
#   query=CHEMBL284831 num hits=9 minimum score=0.96 
#  Using CHEMBL284831 CHEMBL416221 CHEMBL290348 CHEMBL418599 CHEMBL442265 CHEMBL262650 CHEMBL34262 CHEMBL34711 CHEMBL285531
613 . 1 22 22 0.09 Cl-c1:c:c(-N-C(-C-N-C-C)=O):c(-S(-N)(=O)=O):c:c:1-S(-N)(=O)=O
#   query=CHEMBL1667908 num hits=2 minimum score=0.96 
#  Using CHEMBL1667908 CHEMBL1667909
614 . 1 25 28 0.59 O-c1:c:c:c:c2:c:c(-N-c3:c4:c:c:n:c:c:4:o:c:3-C(-N-C)=O):c:c:c:2:1
#   query=CHEMBL324184 num hits=18 minimum score=0.95 
#  Using CHEMBL324184 CHEMBL112531 CHEMBL369489 CHEMBL177924 CHEMBL324204 CHEMBL112624 CHEMBL1627022 CHEMBL321242 CHEMBL115147 CHEMBL176272 CHEMBL323243 CHEMBL113757 CHEMBL368796 CHEMBL114298 CHEMBL115372 CHEMBL1627023 CHEMBL115017 CHEMBL334263
615 . 1 33 36 2.47 S(-N-c1:n:c:n:c(-O-C-C-O-c2:n:c:c:c:n:2):c:1-c1:c:c:c(-C):c:c:1)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL1707912 num hits=4 minimum score=0.95 
#  Using CHEMBL1707912 CHEMBL1572766 CHEMBL1386571 CHEMBL1701865
616 . 1 29 33 2.74 o1:c:c:c:c:1-c1:n:c2:c:c:c:c:c:2:c(-C(-N2-C-C-N(-c3:c:c:c:c:c:3)-C-C-2)=O):c:1
#   query=CHEMBL1475330 num hits=17 minimum score=0.95 
#  Using CHEMBL1475330 CHEMBL1363702 CHEMBL1397545 CHEMBL1437004 CHEMBL1471749 CHEMBL1460766 CHEMBL1457218 CHEMBL1532295 CHEMBL1529929 CHEMBL1537581 CHEMBL1546943 CHEMBL1396678 CHEMBL1389359 CHEMBL1572467 CHEMBL1305661 CHEMBL1489667 CHEMBL1597755
617 . 1 25 27 0.33 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=CHEMBL468864 num hits=2 minimum score=0.96 
#  Using CHEMBL468864 CHEMBL469033
618 . 1 25 26 0.24 O(-C)-C1-C(-C(-c2:c(-C):c:c(-O-C):c(-O-C):c:2-O-C)=C(-C=O)-C(-C=1)=O)=O
#   query=CHEMBL1689764 num hits=100 minimum score=0.98 
#  Using CHEMBL1689764 CHEMBL1689758 CHEMBL1689760 CHEMBL1689759 CHEMBL1689762 CHEMBL1689765 CHEMBL1689763 CHEMBL1689780 CHEMBL1689766 CHEMBL1689761 CHEMBL1689757 CHEMBL1689767 CHEMBL1689768 CHEMBL1689756 CHEMBL1689771 CHEMBL1689782 CHEMBL1689781 CHEMBL1689770 CHEMBL1689769 CHEMBL1689753 CHEMBL1689777 CHEMBL1689750 CHEMBL1689779 CHEMBL1689775 CHEMBL1689773 CHEMBL170399 CHEMBL367962 CHEMBL239813 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL449636 CHEMBL459042 CHEMBL507338 CHEMBL527429 CHEMBL396686 CHEMBL392612 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL268814 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL409046 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL413230 CHEMBL436898 CHEMBL437607 CHEMBL454044 CHEMBL468719 CHEMBL467872 CHEMBL1207498 CHEMBL524689 CHEMBL525264 CHEMBL1165669 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL438542 CHEMBL413404 CHEMBL414770
619 . 1 6 5 0.11 C(-C)(-C)-C-C-C
#   query=CHEMBL125762 num hits=2 minimum score=0.98 
#  Using CHEMBL125762 CHEMBL126813
620 . 1 29 31 0.99 O-c1:c:c(-O):c(-C-C=C(-C)-C):c2-C-c3:c(-C-C=C(-C)-C):c(-C):c:c(-O):c:3-C(-c:2:1)=O
#   query=CHEMBL179123 num hits=3 minimum score=0.96 
#  Using CHEMBL179123 CHEMBL175726 CHEMBL178199
621 . 1 36 38 0.79 Cl-c1:c:c(-N-c2:c3:c:c(-N-C(-C=C-C-N(-C)-C)=O):c(-O-C-C):c:c:3:n:c:c:2-C#N):c:c:c:1-O-C-C-C
#   query=CHEMBL316254 num hits=4 minimum score=0.96 
#  Using CHEMBL316254 CHEMBL84772 CHEMBL82756 CHEMBL84620
622 . 1 12 13 0.04 O-c1:n:c(-C-C):n:c2:n:n:c:c:2:1
#   query=CHEMBL1086834 num hits=4 minimum score=0.95 
#  Using CHEMBL1086834 CHEMBL1095204 CHEMBL1098349 CHEMBL1099124
623 . 1 22 23 0.08 S(-N)(-c1:c:c(-C(-N-C-C)=O):c(-S-c2:c:c:c:c:c:2):n:c:1)(=O)=O
#   query=CHEMBL1651614 num hits=50 minimum score=0.95 
#  Using CHEMBL1651614 CHEMBL1651615 CHEMBL1651608 CHEMBL1651609 CHEMBL1651616 CHEMBL1651617 CHEMBL1651612 CHEMBL1651613 CHEMBL1651610 CHEMBL1651611 CHEMBL1651606 CHEMBL1651607 CHEMBL1651620 CHEMBL1651621 CHEMBL1652580 CHEMBL1652581 CHEMBL1651622 CHEMBL1651728 CHEMBL1651729 CHEMBL1651725 CHEMBL1652579 CHEMBL1651618 CHEMBL1651619 CHEMBL1651730 CHEMBL1651731 CHEMBL1651726 CHEMBL1651727 CHEMBL1652632 CHEMBL1652574 CHEMBL1652576 CHEMBL1096326 CHEMBL1652573 CHEMBL1652636 CHEMBL1652578 CHEMBL1095655 CHEMBL1652637 CHEMBL1652575 CHEMBL1652577 CHEMBL1096325 CHEMBL1652635 CHEMBL1096321 CHEMBL1096327 CHEMBL1095656 CHEMBL381581 CHEMBL210891 CHEMBL1652572 CHEMBL1096331 CHEMBL1096332 CHEMBL1652585 CHEMBL379844
624 . 1 24 26 2.62 F-c1:c:c2:c(:c(-C(-O)=O):c:n(-C-C):c:2:c:c:1-N1-C-C-N(-C)-C-C-1)=O
#   query=CHEMBL464084 num hits=15 minimum score=0.95 
#  Using CHEMBL464084 CHEMBL517077 CHEMBL464058 CHEMBL464047 CHEMBL517488 CHEMBL464085 CHEMBL512250 CHEMBL479615 CHEMBL480793 CHEMBL480013 CHEMBL479424 CHEMBL480803 CHEMBL519280 CHEMBL518558 CHEMBL480792
625 . 1 27 30 4.42 o1:c(-c2:n:c(-c3:c:c:c:c:c:3-Cl):n(-c3:c:c:c:c:c:3):c:2-C):n:n:c:1-C(-C)-C
## Total: 625/1851.3s (0.3/s) Complete: 595/951.3s (0.6/s) Incomplete: 0/0.0s Fail: 30 Kill: 0
#   query=CHEMBL1611655 num hits=5 minimum score=0.96 
#  Using CHEMBL1611655 CHEMBL1405720 CHEMBL1303167 CHEMBL1299955 CHEMBL1609979
626 . 1 27 30 0.66 N(-c1:n:c:c:c:c:1)-C(-c1:c:c2-C(-C-C-C-c:2:n(-c2:c:c:c:c:c:2):c:1=O)=O)=O
#   query=CHEMBL393572 num hits=2 minimum score=0.99 
#  Using CHEMBL393572 CHEMBL237755
627 . 1 31 34 1.22 O-C(-C-n1:c(:c2:c:c:c:c:c:2:n(-C-c2:n:c3:c:c:c:c:c:3:n:2-C-C-C(-C)-C):c:1=O)=O)=O
#   query=CHEMBL1880056 num hits=3 minimum score=0.95 
#  Using CHEMBL1880056 CHEMBL1726260 CHEMBL1724352
628 . 1 31 33 1.53 O=C1-N-C(-c2:c:c:c:c:c:2)(-c2:c:c:c(-C):c(-C):c:2)-C(-N-1-C-C(-N-C(-C)-C-C-C-C)=O)=O
#   query=CHEMBL1585338 num hits=2 minimum score=0.95 
#  Using CHEMBL1585338 CHEMBL1323392
629 . 1 25 26 0.12 s1:c(-C-C):c(-C):c(-C#N):c:1-N-C(-C(-N-C-C-C-N1-C-C-O-C-C-1)=O)=O
#   query=CHEMBL1795436 num hits=5 minimum score=0.95 
#  Using CHEMBL1795436 CHEMBL1795440 CHEMBL1795435 CHEMBL1795441 CHEMBL1795437
630 . 1 22 25 0.61 O1-c2:c:c3:o:c(-c4:c:c:c:c:c:4):c:c:3:c:c:2-C-C-1-C(-O)(-C)-C
#   query=CHEMBL1547556 num hits=2 minimum score=0.95 
#  Using CHEMBL1547556 CHEMBL1323578
631 . 1 18 20 0.18 S1-C-C(-N(-c2:c:c:c:c:c:2)-C-1-c1:c:c:c:n:c:1)=O
#   query=CHEMBL499319 num hits=2 minimum score=0.96 
#  Using CHEMBL499319 CHEMBL527046
632 F -1 -1 -1 30.00 -
#   query=CHEMBL1890757 num hits=2 minimum score=0.96 
#  Using CHEMBL1890757 CHEMBL1586619
633 . 1 18 19 0.04 N(-C-c1:o:c:c:c:1)-C-C(-O)-C-O-c1:c:c:c:c:c:1
#   query=CHEMBL1443468 num hits=2 minimum score=0.95 
#  Using CHEMBL1443468 CHEMBL1723105
634 . 1 18 20 0.21 n1(-c2:c:c:c:c(-N):c:2):n:n:c:c:1-c1:c:c:c:c:c:1
#   query=CHEMBL56424 num hits=2 minimum score=0.97 
#  Using CHEMBL56424 CHEMBL56453
635 . 1 18 20 0.27 Cl-c1:c:c2-C3(-N-C(-N-C-3=O)=O)-C-C(-O-c:2:n:c:1)-C
#   query=CHEMBL1271285 num hits=3 minimum score=0.98 
#  Using CHEMBL1271285 CHEMBL1271185 CHEMBL1271184
636 . 1 31 34 6.62 F-c1:c:c:c:c(-C-c2:n(-C(-C-C)-C-C):c3:c:c:c:c:c:3:c:2-C(-N2-C-C-N-C-C-2)=O):c:1-C
#   query=CHEMBL1597565 num hits=7 minimum score=0.95 
#  Using CHEMBL1597565 CHEMBL1417900 CHEMBL1306002 CHEMBL1892744 CHEMBL1490604 CHEMBL1498641 CHEMBL1392682
637 . 1 23 23 0.12 N(-S(-c1:c:c:c(-S-C-C(-O-C)=O):c(-N(-O)=O):c:1)(=O)=O)(-C-C)-C-C
#   query=CHEMBL510029 num hits=15 minimum score=0.95 
#  Using CHEMBL510029 CHEMBL468609 CHEMBL501348 CHEMBL540399 CHEMBL499565 CHEMBL450781 CHEMBL449640 CHEMBL503025 CHEMBL444688 CHEMBL444300 CHEMBL501419 CHEMBL553446 CHEMBL453248 CHEMBL509614 CHEMBL442672
638 . 1 41 45 14.03 N1(-C-c2:c:c:c3-O-C-O-c:3:c:2)-C-C-C(-N-C(-C(-N-C(-N-c2:c:c:c(-C(-O-C-C)=O):c:c:2)=O)-C-c2:c:c:c:c:c:2)=O)-C-1
#   query=CHEMBL1353334 num hits=2 minimum score=0.96 
#  Using CHEMBL1353334 CHEMBL1710464
639 . 1 19 21 0.18 N1(-N-C(-c2:o:c3:c:c:c:c:c:3:c:2-C)=O)-C-C-O-C-C-1
#   query=CHEMBL1479527 num hits=3 minimum score=0.96 
#  Using CHEMBL1479527 CHEMBL1520834 CHEMBL1532413
640 . 1 19 20 0.17 N(-C-C)(-C-C)-C-C(-O)-C-O-c1:c:c:c2-O-C-O-c:2:c:1
#   query=CHEMBL508212 num hits=2 minimum score=0.96 
#  Using CHEMBL508212 CHEMBL488733
641 F -1 -1 -1 30.00 -
#   query=CHEMBL1580960 num hits=5 minimum score=0.95 
#  Using CHEMBL1580960 CHEMBL1462205 CHEMBL1340766 CHEMBL1405111 CHEMBL1367691
642 . 1 34 37 0.95 O(-C)-c1:c:c:c:c(-c2:n:n(-c3:c:c:c:c:c:3):c:c:2-C=C(-C#N)-C(-N-C-C-C-n2:c:c:n:c:2)=O):c:1
#   query=CHEMBL76695 num hits=6 minimum score=0.95 
#  Using CHEMBL76695 CHEMBL77347 CHEMBL310043 CHEMBL306539 CHEMBL75011 CHEMBL309583
643 . 1 21 23 0.28 S(-c1:c2:c:c:c:c:c:2:n(-C-C):c:1)-C-C-N=C1-N(-C)-C-C-C-1
#   query=CHEMBL1242004 num hits=13 minimum score=0.96 
#  Using CHEMBL1242004 CHEMBL1241920 CHEMBL1242628 CHEMBL1241919 CHEMBL1242084 CHEMBL1242441 CHEMBL1242260 CHEMBL1242538 CHEMBL1242170 CHEMBL1242349 CHEMBL1241158 CHEMBL1241160 CHEMBL1241157
644 . 1 32 36 23.04 N1(-C)-C(-C(-c2:c3:c:c:c:c:c:3:n:c:2)=C(-c2:c3:c:c:c:c:c:3:n(-C-C(-N-C-C)=O):c:2)-C-1=O)=O
#   query=CHEMBL357712 num hits=2 minimum score=0.96 
#  Using CHEMBL357712 CHEMBL151764
645 . 1 23 26 0.43 O-C-c1:n:c:c:c(-N2-C-C-N(-c3:n:o:c4:c:c:c:c:c:4:3)-C-C-2):n:1
#   query=CHEMBL104015 num hits=4 minimum score=0.97 
#  Using CHEMBL104015 CHEMBL323079 CHEMBL432615 CHEMBL106902
646 . 1 34 37 1.11 P(-O)(-O)(-C-C(-N-C(-c1:c:c:c2:n:c(-C-c3:n:c4:c:c:c:c:c:4:n:3):n(-C-C-C):c:2:c:1)=O)-C(-O)=O)=O
#   query=CHEMBL307480 num hits=9 minimum score=0.95 
#  Using CHEMBL307480 CHEMBL306946 CHEMBL1276265 CHEMBL309814 CHEMBL77939 CHEMBL72111 CHEMBL1276266 CHEMBL72165 CHEMBL1276237
647 . 1 19 22 0.51 O=C1-c2:c:c:c:c:c:2-n2:c(:c3:c:c:c:c:c:3:n:c-1:2)=O
#   query=CHEMBL242539 num hits=6 minimum score=0.96 
#  Using CHEMBL206324 CHEMBL242539 CHEMBL203292 CHEMBL202637 CHEMBL242499 CHEMBL203499
648 . 1 20 22 0.25 O1-C-C(-O)-C(-O)-C(-O)-C-1-O-c1:c:c:c2:c:c:c:c:c:2:c:1
#   query=CHEMBL1411919 num hits=2 minimum score=0.95 
#  Using CHEMBL1411919 CHEMBL24449
649 . 1 17 19 0.16 n1:c2:c:c:c:c:c:2:c(:o:c:1-c1:c:c:c:c:c:1)=O
#   query=CHEMBL39536 num hits=3 minimum score=0.95 
#  Using CHEMBL39536 CHEMBL289422 CHEMBL35784
650 F -1 -1 -1 30.00 -
## Total: 650/1994.0s (0.3/s) Complete: 617/1004.0s (0.6/s) Incomplete: 0/0.0s Fail: 33 Kill: 0
#   query=CHEMBL550123 num hits=3 minimum score=0.96 
#  Using CHEMBL550123 CHEMBL558333 CHEMBL562341
651 . 1 26 29 0.50 N(-c1:c:c:c:c:c:1)-C1-C(-c2:c:c:c:c:c:2-C(-C=1-S-c1:c:c:c:c:c:1)=O)=O
#   query=CHEMBL1451445 num hits=2 minimum score=0.96 
#  Using CHEMBL1451445 CHEMBL1560016
652 . 1 25 28 0.42 o1:c(-C-c2:c:c:c:c3:c:c:c:c:c:3:2):n:c(-C#N):c:1-N1-C-C-C(-C)-C-C-1
#   query=CHEMBL91443 num hits=2 minimum score=0.96 
#  Using CHEMBL91443 CHEMBL441065
653 . 1 38 40 0.68 N(-C(-C-c1:c:c:c:c:c:1)-C-C(-O)-C(-N-C(-c1:c:c:c(-N):c(-O):c:1)=O)-C-c1:c:c:c:c:c:1)-C(-O-C(-C)(-C)-C)=O
#   query=CHEMBL1606916 num hits=5 minimum score=0.95 
#  Using CHEMBL1606916 CHEMBL1492211 CHEMBL1576144 CHEMBL1417168 CHEMBL1505477
654 . 1 24 26 0.24 N1(-N-C(-c2:c:c:c:c:c:2)=O)-C(-C(-S-C-1=S)=C-c1:c:c:c(-O):c:c:1)=O
#   query=CHEMBL1083658 num hits=2 minimum score=0.98 
#  Using CHEMBL1083658 CHEMBL1083659
655 . 1 31 35 5.93 o1:c2:c:c:c:c:c:2:n:c:1-N1-C-C-C(-N(-C(-c2:c:c(-C):c:c:c:2-n2:n:c:c:n:2)=O)-C-C-1)-C
#   query=CHEMBL1871222 num hits=2 minimum score=0.97 
#  Using CHEMBL1871222 CHEMBL1716731
656 . 1 18 19 0.07 O=C(-N-C-c1:c:c:c:c:c:1)-C-S-c1:n:n:n:n:1-C
#   query=CHEMBL381410 num hits=10 minimum score=0.95 
#  Using CHEMBL381410 CHEMBL1171740 CHEMBL426092 CHEMBL1171743 CHEMBL1169751 CHEMBL1171742 CHEMBL1169752 CHEMBL1172677 CHEMBL195195 CHEMBL1172676
657 . 1 18 20 0.25 O1-c2:c:c:c(-O):c:c:2-C(-C-1=O)=C-c1:c:c:c:c:c:1
#   query=CHEMBL342731 num hits=18 minimum score=0.96 
#  Using CHEMBL342731 CHEMBL142307 CHEMBL344525 CHEMBL145443 CHEMBL145122 CHEMBL357439 CHEMBL142398 CHEMBL141821 CHEMBL145190 CHEMBL145525 CHEMBL359433 CHEMBL146654 CHEMBL145394 CHEMBL145756 CHEMBL357172 CHEMBL142251 CHEMBL145843 CHEMBL145338
658 . 1 38 41 6.55 F-c1:c:c(-C2-N(-C(-N-C-C-C-N3-C-C-N(-c4:c:c:c:c:c:4)-C-C-3)=O)-C(-N-C(-C)=C-2-C(-O-C)=O)=O):c:c:c:1-F
#   query=CHEMBL1866259 num hits=3 minimum score=0.97 
#  Using CHEMBL1866259 CHEMBL1435743 CHEMBL1453472
659 . 1 28 30 0.32 N(-C-c1:c(-C(-O)=O):c(-C):n(-C-c2:c:c:c:c:c:2):c:1-C)-C-c1:c:c:c:c:c:1-O-C
#   query=CHEMBL299164 num hits=5 minimum score=0.96 
#  Using CHEMBL299164 CHEMBL1744084 CHEMBL298158 CHEMBL299106 CHEMBL298860
660 . 1 36 39 11.85 O=C(-N-c1:c:c:c(-N(-C-C)-C-C):c:c:1)-N-C1-N=C(-c2:c:c:c:c:c:2-N(-C-C-C)-C-1=O)-C1-C-C-C-C-C-1
#   query=CHEMBL28363 num hits=4 minimum score=0.95 
#  Using CHEMBL28363 CHEMBL29158 CHEMBL283883 CHEMBL29937
661 . 1 26 29 0.71 n1:c:c:c:c:c:1-C-O-c1:c:c:c2-O-C-C(-C-c3:c:c:c:n:c:3)-C(-O)-c:2:c:1
#   query=CHEMBL9240 num hits=2 minimum score=1.00 
#  Using CHEMBL9081 CHEMBL9240
662 . 1 4 3 0.00 O=C-N-C
#   query=CHEMBL209257 num hits=12 minimum score=0.95 
#  Using CHEMBL209257 CHEMBL296800 CHEMBL376644 CHEMBL77695 CHEMBL348436 CHEMBL77928 CHEMBL77643 CHEMBL78010 CHEMBL52676 CHEMBL293776 CHEMBL464108 CHEMBL476314
663 . 1 20 22 0.36 O-c1:c(-O):c:c2:o:c(-c3:c:c:c:c:c:3):c:c(:c:2:c:1-O)=O
#   query=CHEMBL172725 num hits=2 minimum score=0.95 
#  Using CHEMBL172725 CHEMBL367466
664 . 1 46 49 2.56 N(-C(-c1:c:c:c:c:c:1-O-C-C(-O)-C(-N-C(-C(-N-C(-c1:n:c2:c:c:c:c:c:2:n:c:1)=O)-C-C(-N)=O)=O)-C-c1:c:c:c:c:c:1)=O)-C(-C)(-C)-C
#   query=CHEMBL1415451 num hits=2 minimum score=0.96 
#  Using CHEMBL1415451 CHEMBL1344218
665 . 1 20 21 0.06 N(-C-c1:c:c:c:c:c:1)-C(-C-S(-c1:c:c:c:c:c:1)(=O)=O)=O
#   query=CHEMBL1491708 num hits=100 minimum score=0.96 
#  Using CHEMBL1491708 CHEMBL1404450 CHEMBL1552629 CHEMBL1395008 CHEMBL1429773 CHEMBL1532654 CHEMBL1419910 CHEMBL1516212 CHEMBL1441000 CHEMBL1434405 CHEMBL1733484 CHEMBL1874951 CHEMBL1713243 CHEMBL1473322 CHEMBL1903417 CHEMBL1355872 CHEMBL1475520 CHEMBL1427569 CHEMBL1609351 CHEMBL1394902 CHEMBL1527233 CHEMBL1461677 CHEMBL1461611 CHEMBL1905058 CHEMBL1570724 CHEMBL1525662 CHEMBL1550876 CHEMBL1566840 CHEMBL1370030 CHEMBL1867860 CHEMBL1487180 CHEMBL1733306 CHEMBL1562065 CHEMBL1426782 CHEMBL1601115 CHEMBL1382748 CHEMBL1604382 CHEMBL1473437 CHEMBL1491824 CHEMBL1475317 CHEMBL1315594 CHEMBL1479641 CHEMBL1609229 CHEMBL1396562 CHEMBL1730990 CHEMBL1456470 CHEMBL1532733 CHEMBL1416468 CHEMBL1607923 CHEMBL1434670 CHEMBL1606081 CHEMBL1535769 CHEMBL1554150 CHEMBL1554966 CHEMBL1496451 CHEMBL1708355 CHEMBL1558349 CHEMBL1398261 CHEMBL1410911 CHEMBL1330354 CHEMBL1476980 CHEMBL1474920 CHEMBL1520884 CHEMBL1879952 CHEMBL1875860 CHEMBL1730817 CHEMBL1875620 CHEMBL1356836 CHEMBL1590228 CHEMBL1394274 CHEMBL1318609 CHEMBL1398428 CHEMBL1886484 CHEMBL1572462 CHEMBL1896576 CHEMBL1592659 CHEMBL1335765 CHEMBL1591945 CHEMBL1396980 CHEMBL1475679 CHEMBL1592051 CHEMBL1513477 CHEMBL1355612 CHEMBL1879127 CHEMBL1315078 CHEMBL1551360 CHEMBL1393144 CHEMBL1598824 CHEMBL1558782 CHEMBL1452348 CHEMBL1449221 CHEMBL1613145 CHEMBL1555093 CHEMBL1526891 CHEMBL1446943 CHEMBL1554281 CHEMBL1321321 CHEMBL1442146 CHEMBL1891992 CHEMBL1552730
666 . 1 21 23 0.87 s1:c2:n(-C-C):c(:n(-c3:c:c:c:c:c:3):c(:c:2:c(-C):c:1-C)=O)=O
#   query=CHEMBL214034 num hits=6 minimum score=0.98 
#  Using CHEMBL214034 CHEMBL380032 CHEMBL212185 CHEMBL211800 CHEMBL211666 CHEMBL378990
667 . 1 19 22 0.77 O=C1-C-C-C2(-C)-C-c3:c4:c:n:n:c:4:c:c:c:3-C-2=C-1-Br
#   query=CHEMBL584027 num hits=23 minimum score=0.97 
#  Using CHEMBL584027 CHEMBL580134 CHEMBL583811 CHEMBL532383 CHEMBL602202 CHEMBL599092 CHEMBL531478 CHEMBL587058 CHEMBL583158 CHEMBL599939 CHEMBL587049 CHEMBL579106 CHEMBL588631 CHEMBL587924 CHEMBL585749 CHEMBL531809 CHEMBL532857 CHEMBL579374 CHEMBL600162 CHEMBL601185 CHEMBL602965 CHEMBL529630 CHEMBL581264
668 . 1 34 37 9.49 N(-C-C-C)(-C(-c1:c:c:c:c:c:1)=O)-C(-c1:n:c2:c:c:c:c:c:2:c(:n:1-c1:c:c:c:c:c:1-O-C)=O)-C-C
#   query=CHEMBL458414 num hits=2 minimum score=0.97 
#  Using CHEMBL458414 CHEMBL515519
669 . 1 36 39 17.69 O(-C)-c1:c:c(-C-C):c(-N-C(-C-N(-C)-C)=O):c:c:1-N-c1:n:c2:n:c:c:c:2:c(-N-c2:c:c:o:c:2-C(-N)=O):n:1
#   query=CHEMBL593831 num hits=2 minimum score=0.95 
#  Using CHEMBL593831 CHEMBL593498
670 . 1 34 37 1.14 O=C(-N-c1:c:c:c(-N-C(-c2:c:c:c:c:c:2)=O):c:c:1-C(-c1:c:c:c:c:c:1)=O)-C-N1-C-C-N(-C)-C-C-1
#   query=CHEMBL1871210 num hits=8 minimum score=0.95 
#  Using CHEMBL1871210 CHEMBL1882152 CHEMBL1889274 CHEMBL1867521 CHEMBL1875299 CHEMBL1901003 CHEMBL1877241 CHEMBL1892968
671 . 1 27 30 1.08 S1(-N(-C-c2:c:c:c:c:c:2)-C(-C)-C(-O-c2:c:c:c:c:c-1:2)-c1:c:c:c:c:c:1)(-O)=O
#   query=CHEMBL286898 num hits=100 minimum score=0.97 
#  Using CHEMBL286568 CHEMBL286898 CHEMBL36577 CHEMBL34827 CHEMBL165190 CHEMBL36350 CHEMBL288089 CHEMBL35681 CHEMBL409646 CHEMBL32077 CHEMBL284533 CHEMBL443837 CHEMBL386439 CHEMBL349016 CHEMBL383895 CHEMBL285210 CHEMBL406353 CHEMBL406096 CHEMBL32480 CHEMBL290117 CHEMBL286315 CHEMBL286781 CHEMBL545402 CHEMBL285680 CHEMBL34838 CHEMBL32380 CHEMBL34888 CHEMBL36015 CHEMBL164452 CHEMBL285015 CHEMBL286194 CHEMBL165051 CHEMBL552570 CHEMBL32641 CHEMBL416780 CHEMBL34881 CHEMBL284515 CHEMBL32785 CHEMBL351949 CHEMBL32721 CHEMBL319667 CHEMBL317519 CHEMBL320010 CHEMBL1681929 CHEMBL164850 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL407914 CHEMBL1269163 CHEMBL1709839 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL268814 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL409046 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL413230 CHEMBL436898 CHEMBL437607
672 . 1 5 4 0.09 c(-C)(:c):c:c
#   query=CHEMBL1801558 num hits=4 minimum score=0.95 
#  Using CHEMBL1801558 CHEMBL1801556 CHEMBL1801561 CHEMBL1801557
673 . 1 28 30 0.43 O=C(-N-C-c1:c:c:c:n:c:1)-c1:c:c:c(-N(-C-c2:c:c:c:c:c:2-Cl)-C-C-C):c:c:1
#   query=CHEMBL537021 num hits=2 minimum score=0.96 
#  Using CHEMBL537021 CHEMBL525140
674 . 1 21 23 0.20 O=C(-N-c1:c:c:c(-N-C2-N-C-C-N=2):c:c:1)-c1:c:c:c:c:c:1
#   query=CHEMBL49815 num hits=11 minimum score=0.95 
#  Using CHEMBL49815 CHEMBL46149 CHEMBL52216 CHEMBL10703 CHEMBL49427 CHEMBL297023 CHEMBL298905 CHEMBL432310 CHEMBL301940 CHEMBL51179 CHEMBL10144
675 . 1 19 21 0.28 O1-c2:c:c(-O-C):c(-C(-C)-c3:c:c:c:c:c:3):c:c:2-O-C-1
## Total: 675/2056.6s (0.3/s) Complete: 642/1066.6s (0.6/s) Incomplete: 0/0.0s Fail: 33 Kill: 0
#   query=CHEMBL475177 num hits=6 minimum score=0.95 
#  Using CHEMBL475177 CHEMBL471953 CHEMBL471952 CHEMBL470744 CHEMBL475007 CHEMBL1782825
676 . 1 24 26 0.24 S1(-N-C(-C(-N-N=C-c2:c:c:c:c:c:2)=O)=C(-O)-c2:c:c:c:c:c-1:2)(=O)=O
#   query=CHEMBL296275 num hits=16 minimum score=0.95 
#  Using CHEMBL296275 CHEMBL48020 CHEMBL298272 CHEMBL296440 CHEMBL296210 CHEMBL47822 CHEMBL297399 CHEMBL444832 CHEMBL296258 CHEMBL47586 CHEMBL297252 CHEMBL295982 CHEMBL295301 CHEMBL47929 CHEMBL298104 CHEMBL46847
677 . 1 35 36 0.33 N(-C(-C-c1:c:c:c:c:c:1)-C(-N-C(-C-c1:c:c:c:c:c:1)-C(-N-C-C-C-C-C)=O)=O)-C(-O-C(-C)(-C)-C)=O
#   query=CHEMBL251987 num hits=3 minimum score=0.96 
#  Using CHEMBL251987 CHEMBL252659 CHEMBL450678
678 . 1 16 17 0.05 O=C(-C=C-c1:c:c:c:c:c:1)-c1:c:c:c:c:c:1
#   query=CHEMBL261692 num hits=3 minimum score=0.95 
#  Using CHEMBL261692 CHEMBL1761748 CHEMBL1604191
679 . 1 16 18 0.19 O=C1-N-c2:c:c:c:c:c:2-C-1=C-c1:n:c:n:c:1
#   query=CHEMBL321468 num hits=3 minimum score=0.98 
#  Using CHEMBL321468 CHEMBL69073 CHEMBL1441059
680 . 1 16 16 0.04 N(-C-C(-O)-c1:c:c:c(-O):c(-C-O):c:1)-C(-C)-C
#   query=CHEMBL590721 num hits=2 minimum score=0.95 
#  Using CHEMBL590721 CHEMBL605402
681 . 1 16 17 0.19 Cl-c1:c:c:c:c2-N(-C-C)-C(-N-C(-c:2:1)=O)-C-N
#   query=CHEMBL225618 num hits=2 minimum score=0.96 
#  Using CHEMBL225618 CHEMBL126669
682 . 1 19 20 0.10 O-c1:c:c(-C=C-C(-c2:c:c:c:c(-O):c:2)=O):c:c:c:1-O
#   query=CHEMBL1477383 num hits=2 minimum score=0.98 
#  Using CHEMBL1477383 CHEMBL1422471
683 . 1 27 31 1.95 o1:c(-c2:c:c:c:c:c:2):c(-c2:c:c:c:c:c:2):n:c:1-c1:n:c:c:c2:c:c:c:c:c:2:1
#   query=CHEMBL1471944 num hits=3 minimum score=0.95 
#  Using CHEMBL1471944 CHEMBL1455135 CHEMBL1448285
684 . 1 18 19 0.09 n1:c2:c:c:c(-O-C):c:c:2:c:c(-C(-O-C-C)=O):c:1-C
#   query=CHEMBL444359 num hits=11 minimum score=0.95 
#  Using CHEMBL444359 CHEMBL425405 CHEMBL383472 CHEMBL204878 CHEMBL203688 CHEMBL379882 CHEMBL203461 CHEMBL204149 CHEMBL204802 CHEMBL377503 CHEMBL380698
685 . 1 22 23 0.27 N1(-C-C)-C-C-n2:c:c(-C(-O-C(-C)-C(-C)(-C)-C)=O):c(-C):c:2-C-1=O
#   query=CHEMBL402647 num hits=7 minimum score=0.95 
#  Using CHEMBL402647 CHEMBL1373556 CHEMBL1515088 CHEMBL1569384 CHEMBL1398190 CHEMBL402364 CHEMBL1422585
686 . 1 25 28 0.53 N1(-c2:c:c:c:c:c:2)-C(-C(-C(-N-C-1=O)=O)=C-c1:c2:c:c:c:c:c:2:n:c:1)=O
#   query=CHEMBL94605 num hits=3 minimum score=0.95 
#  Using CHEMBL94605 CHEMBL95148 CHEMBL98240
687 . 1 32 35 0.57 F-c1:c:c:c(-C(-N-C-C2-C-C-N(-c3:c:c:n:c:c:3)-C-C-2)=O):c:c:1-O-C-C-c1:c:c:c:c:c:1
#   query=CHEMBL307527 num hits=42 minimum score=0.95 
#  Using CHEMBL307527 CHEMBL67422 CHEMBL25009 CHEMBL25934 CHEMBL306964 CHEMBL63260 CHEMBL88889 CHEMBL63425 CHEMBL308060 CHEMBL304522 CHEMBL67067 CHEMBL24419 CHEMBL63646 CHEMBL38597 CHEMBL40451 CHEMBL66621 CHEMBL105444 CHEMBL304958 CHEMBL294371 CHEMBL25824 CHEMBL72448 CHEMBL25312 CHEMBL292335 CHEMBL66111 CHEMBL1347442 CHEMBL318521 CHEMBL103787 CHEMBL25019 CHEMBL84948 CHEMBL307409 CHEMBL278067 CHEMBL73975 CHEMBL294764 CHEMBL63764 CHEMBL1510467 CHEMBL369934 CHEMBL1500730 CHEMBL63030 CHEMBL319033 CHEMBL38946 CHEMBL418426 CHEMBL1567351
688 . 1 20 20 0.26 N1-C(-C)=C(-C(-O)=O)-C(-c(:c:c):c:c)-C(-C=1-C)=C(-O)-O-C
#   query=CHEMBL494518 num hits=4 minimum score=0.97 
#  Using CHEMBL494518 CHEMBL494519 CHEMBL494520 CHEMBL492179
689 . 1 17 18 0.07 N(-O)(-O-C1-C-O-C2-C(-O-C(-N-C)=O)-C-O-C-2-1)=O
#   query=CHEMBL1472907 num hits=3 minimum score=0.96 
#  Using CHEMBL1472907 CHEMBL1571103 CHEMBL1874566
690 . 1 24 25 0.20 s1:c(-C(-C-N2-C(-C(-N-C-2=O)(-C-C)-C-C)=O)=O):c:c:c:1-C-N-C(-C)=O
#   query=CHEMBL23911 num hits=3 minimum score=0.96 
#  Using CHEMBL23911 CHEMBL291239 CHEMBL277217
691 . 1 21 23 0.27 S(-c1:c:c:c:c:c:1)-C-c1:c:n:c2:n:c(-N):n:c(-N):c:2:c:1-C
#   query=CHEMBL504481 num hits=7 minimum score=0.95 
#  Using CHEMBL504481 CHEMBL1300982 CHEMBL241402 CHEMBL252904 CHEMBL591023 CHEMBL1270558 CHEMBL1365850
692 . 1 21 23 0.40 O-c1:c:c(-c2:c(:c3:c(-O):c:c(-O):c:c:3:o:c:2)=O):c:c:c:1-O
#   query=CHEMBL1902544 num hits=15 minimum score=0.95 
#  Using CHEMBL1902544 CHEMBL1903164 CHEMBL1881375 CHEMBL1867810 CHEMBL1865880 CHEMBL1886724 CHEMBL1881204 CHEMBL1880750 CHEMBL1867558 CHEMBL1864214 CHEMBL1875692 CHEMBL1867835 CHEMBL1884300 CHEMBL1902380 CHEMBL1881242
693 . 1 28 30 0.57 S1(-O)(-N(-C-c2: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
#   query=CHEMBL259224 num hits=2 minimum score=0.96 
#  Using CHEMBL259224 CHEMBL261682
694 . 1 28 30 0.57 Br-c1:c:c:c(-C(-N2-C-C-C-C-C-2)=O):c(-N-S(-c2:c:c:c:c(:n):c:2:n:c)(=O)=O):c:1
#   query=CHEMBL1591667 num hits=2 minimum score=0.97 
#  Using CHEMBL1591667 CHEMBL1555746
695 . 1 32 35 0.56 N(-C-C-c1:c:c:c(-O-C-C):c:c:1)-C(-C-C-c1:c2:c:c:c:c:c:2:n(-C-c2:c:c:c:c:c:2):c:1)=O
#   query=CHEMBL1890907 num hits=4 minimum score=0.95 
#  Using CHEMBL1890907 CHEMBL1726689 CHEMBL1703382 CHEMBL1882293
696 . 1 25 26 0.11 S(-C-c1:n:c(-c2:c:c:c(-O-C):c(-O-C):c:2):o:c:1-C)(-C-C(-N-C-C)=O)=O
#   query=CHEMBL1317897 num hits=9 minimum score=0.95 
#  Using CHEMBL1317897 CHEMBL1597638 CHEMBL1356038 CHEMBL1572664 CHEMBL1337056 CHEMBL1422513 CHEMBL1385531 CHEMBL1323580 CHEMBL1726732
697 . 1 27 28 0.23 N(-O)(-c1:c:c(-C(-N-C(-c2:c:c:c:c:c:2)=O)-C-C(-N)=O):c:c:c:1-N-C(-C)-C)=O
#   query=CHEMBL123494 num hits=10 minimum score=0.95 
#  Using CHEMBL123494 CHEMBL331522 CHEMBL338746 CHEMBL333185 CHEMBL124230 CHEMBL38472 CHEMBL39152 CHEMBL41066 CHEMBL289766 CHEMBL89102
698 . 1 17 17 0.18 O=C(-N-C=O)-C(-c1:c:c:n:c:c:1)(-C-C)-C-C-C
#   query=CHEMBL1082270 num hits=14 minimum score=0.95 
#  Using CHEMBL1082270 CHEMBL1082929 CHEMBL1082271 CHEMBL1082930 CHEMBL1083250 CHEMBL1082900 CHEMBL1083236 CHEMBL1082582 CHEMBL1082915 CHEMBL1083544 CHEMBL1082901 CHEMBL1083251 CHEMBL1082595 CHEMBL1083249
699 . 1 54 55 0.42 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)=O)-c1:c:c:c:c:c:1)=O)-C)=O)-C(-C(-C)-C)-C(-N)=O
#   query=CHEMBL284014 num hits=2 minimum score=0.96 
#  Using CHEMBL284014 CHEMBL25328
700 . 1 21 23 0.31 O-C(-C)-c1:c:c:c2:o:c3:c:c:c(-C(-O)=O):c:c:3:c(:c:2:c:1)=O
## Total: 700/2065.3s (0.3/s) Complete: 667/1075.3s (0.6/s) Incomplete: 0/0.0s Fail: 33 Kill: 0
#   query=CHEMBL1383462 num hits=2 minimum score=0.97 
#  Using CHEMBL1383462 CHEMBL1400442
701 . 1 21 22 0.20 N(-O)(-c1:c:c2:c:c(-C(-N-C-C)=O):c(:o:c:2:c(-O-C):c:1)=O)=O
#   query=CHEMBL1439 num hits=4 minimum score=0.97 
#  Using CHEMBL404 CHEMBL1439 CHEMBL6533 CHEMBL1204632
702 . 1 20 22 0.32 S1(-C(-C)(-C-n2:n:n:c:c:2)-C(-N2-C(-C-C-1-2)=O)-C(-O)=O)(=O)=O
#   query=CHEMBL1476000 num hits=2 minimum score=0.97 
#  Using CHEMBL1476000 CHEMBL1408963
703 . 1 24 27 0.47 N12-c3:c(-C-C-C-2):c:c(-N-C(-C-O-c2:c:c:c:c:c:2)=O):c:c:3-C-C-1=O
#   query=CHEMBL1306083 num hits=8 minimum score=0.95 
#  Using CHEMBL1306083 CHEMBL1336183 CHEMBL1869022 CHEMBL1377499 CHEMBL1877749 CHEMBL1869666 CHEMBL601984 CHEMBL601530
704 . 1 24 26 0.94 N1(-C-C)-C(-C2-C(-C(-N-c:c:c)=O)-C3-O-C-2(-C=C-3)-C-1-C(-N-C-C)=O)=O
#   query=CHEMBL92151 num hits=5 minimum score=0.95 
#  Using CHEMBL92151 CHEMBL88989 CHEMBL86920 CHEMBL88930 CHEMBL432191
705 . 1 19 21 0.37 O=c1:n(-C):c(:c2:n3:c:c:c(-C-C):n:c:3:n:c:2:n:1-C)=O
#   query=CHEMBL114414 num hits=2 minimum score=0.95 
#  Using CHEMBL114414 CHEMBL431871
706 . 1 25 27 0.28 S(-N1-C2-C-C(-O-C(-c3:c:c:c:c:c:3)=O)-C(-C(-O-C)=O)-C-1-C-C-2)(-C)(=O)=O
#   query=CHEMBL408119 num hits=3 minimum score=0.95 
#  Using CHEMBL408119 CHEMBL296968 CHEMBL1184583
707 . 1 20 21 0.21 P(-O)(-O)(-O-C1-C-C(-n2:c:c(-C):c(:n:c:2=O)=O)-O-C-1-C)=O
#   query=CHEMBL1860895 num hits=4 minimum score=0.96 
#  Using CHEMBL1860895 CHEMBL1858036 CHEMBL1861771 CHEMBL1858005
708 . 1 23 25 0.24 O(-C)-c1:c:c:c:c(-c2:o:c:c(-C-N-C(-C)-c3:c:c:c:c:c:3):n:2):c:1
#   query=CHEMBL221745 num hits=2 minimum score=0.98 
#  Using CHEMBL221745 CHEMBL221252
709 . 1 30 32 0.31 S(-C)(-c1:c:c:c(-C-N-C(-c2:n:c(-c3:c:c:c:c(-O):c:3):c(-C#N):c(-N):c:2)=O):c:c:1)(=O)=O
#   query=CHEMBL329890 num hits=9 minimum score=0.96 
#  Using CHEMBL329890 CHEMBL329560 CHEMBL328517 CHEMBL314307 CHEMBL89203 CHEMBL330674 CHEMBL91073 CHEMBL88506 CHEMBL328089
710 . 1 22 24 0.29 Br-c1:c(-C):n:o:c:1-N-S(-c1:s:c:c:c:1-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL1898533 num hits=3 minimum score=0.96 
#  Using CHEMBL1898533 CHEMBL1494623 CHEMBL1453151
711 . 1 23 24 0.05 N(-c1:c(:n(-c2:c:c:c:c:c:2):n(-C):c:1-C)=O)-C(-C(-O-C(-C)=O)-C)=O
#   query=CHEMBL1328029 num hits=3 minimum score=0.96 
#  Using CHEMBL1328029 CHEMBL1316862 CHEMBL1316276
712 . 1 29 31 0.82 s(:c1:c:c:c:c(-F):c:1):c(-N(-C-c1:c:c:c:n:c:1)-C(-C-C-O-c1:c:c:c:c:c:1)=O):n
#   query=CHEMBL216249 num hits=2 minimum score=0.97 
#  Using CHEMBL216249 CHEMBL385406
713 . 1 24 26 0.18 s1:c(-c2:n:n(-C-C(-N-c3:c:c:c:c:c:3)=O):c:c:2):c:c:c:1-C(-N-O)=O
#   query=CHEMBL346128 num hits=31 minimum score=0.95 
#  Using CHEMBL346128 CHEMBL39632 CHEMBL124727 CHEMBL122332 CHEMBL123211 CHEMBL124442 CHEMBL125824 CHEMBL332346 CHEMBL103806 CHEMBL66300 CHEMBL122220 CHEMBL331446 CHEMBL122740 CHEMBL125651 CHEMBL125814 CHEMBL410937 CHEMBL46635 CHEMBL73590 CHEMBL72341 CHEMBL46190 CHEMBL431564 CHEMBL72896 CHEMBL74461 CHEMBL63764 CHEMBL1728809 CHEMBL63460 CHEMBL73583 CHEMBL63159 CHEMBL156921 CHEMBL293402 CHEMBL66840
714 . 1 23 24 0.33 N1-C(-C)=C(-C(-O-C)=O)-C(-c2:c:c:c:c:c:2-C)-C(-C=1-C)=C(-O)-O-C
#   query=CHEMBL258686 num hits=46 minimum score=0.95 
#  Using CHEMBL258686 CHEMBL260763 CHEMBL409852 CHEMBL259524 CHEMBL408266 CHEMBL265212 CHEMBL260976 CHEMBL254725 CHEMBL207524 CHEMBL427911 CHEMBL259130 CHEMBL383201 CHEMBL441530 CHEMBL260975 CHEMBL380284 CHEMBL378570 CHEMBL210271 CHEMBL408936 CHEMBL379474 CHEMBL259300 CHEMBL260490 CHEMBL259129 CHEMBL258507 CHEMBL265213 CHEMBL210938 CHEMBL251869 CHEMBL207434 CHEMBL210747 CHEMBL210683 CHEMBL261819 CHEMBL412747 CHEMBL259342 CHEMBL210649 CHEMBL378743 CHEMBL378652 CHEMBL210150 CHEMBL260933 CHEMBL426504 CHEMBL210890 CHEMBL210212 CHEMBL251870 CHEMBL208723 CHEMBL258499 CHEMBL379032 CHEMBL208920 CHEMBL210609
715 . 1 26 29 3.04 O=c1:n(-C):c2:n:c(-c3:c:n:n(-C-c4:c:c:c:c:c:4):c:3):n:c:2:c(:n:1-C-C)=O
#   query=CHEMBL92788 num hits=8 minimum score=0.95 
#  Using CHEMBL92788 CHEMBL340377 CHEMBL338612 CHEMBL131026 CHEMBL131176 CHEMBL130076 CHEMBL128813 CHEMBL128239
716 . 1 25 28 1.53 O=C1-N-C-c2:n:c(-S-c3:c:c:c:c:c:3):c:c:c:2-N-1-c1:c:c:c:c:c:1-Cl
#   query=CHEMBL344937 num hits=2 minimum score=0.97 
#  Using CHEMBL344937 CHEMBL358503
717 . 1 35 38 0.87 S(-N-C(-C-C-C-N=C(-N)-N)-C(-N1-C-c2:c:c:c:c:c:2-C-C-1)=O)(-c1:c:c:c:c2-C-C(-C)-C-N-c:2:1)(=O)=O
#   query=CHEMBL121522 num hits=4 minimum score=0.96 
#  Using CHEMBL121522 CHEMBL121420 CHEMBL121503 CHEMBL121048
718 . 1 30 33 0.89 S(-N(-c1:n(-c2:c:c:c:c:c:2):n:c:c:1)-C-C)(-c1:c:c:c(-c2:c:c:c:c(-N):c:2):c:c:1)(=O)=O
#   query=CHEMBL39747 num hits=4 minimum score=0.97 
#  Using CHEMBL39747 CHEMBL39979 CHEMBL37033 CHEMBL286596
719 F -1 -1 -1 30.00 -
#   query=CHEMBL388651 num hits=4 minimum score=0.97 
#  Using CHEMBL388651 CHEMBL241864 CHEMBL245090 CHEMBL241860
720 . 1 22 24 0.37 O-N(-c1:c:c:c2:n:c(-N3-C-C-N-C-C-3-C-O-C):c:c:c:2:c:1)=O
#   query=CHEMBL414878 num hits=4 minimum score=0.96 
#  Using CHEMBL414878 CHEMBL72966 CHEMBL307142 CHEMBL1206785
721 . 1 24 25 3.33 N1(-C)-C(-C=C-C2(-C)-C(-C-C)-C(-C(-C-C)-C-C-C-C(-O)=O)-C-C-C-1-2)=O
#   query=CHEMBL1254153 num hits=10 minimum score=0.96 
#  Using CHEMBL1254153 CHEMBL1254061 CHEMBL1254154 CHEMBL1253882 CHEMBL1254060 CHEMBL1253969 CHEMBL1253881 CHEMBL1253968 CHEMBL1254248 CHEMBL1254247
722 . 1 33 37 20.99 O(-c1:c:c:c:c2:c:c:c:n:c:2:1)-C-C(-N1-N=C(-c2:c:c:c:c:c:2)-C(-C)(-C)-C-1-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1593425 num hits=3 minimum score=0.96 
#  Using CHEMBL1593425 CHEMBL1406733 CHEMBL1331507
723 . 1 24 26 0.36 Cl-c1:c:n:c(-S-C-c2:c:c:c:c:c:2):n:c:1-C(-N-c1:s:c(-C):n:n:1)=O
#   query=CHEMBL129541 num hits=2 minimum score=0.95 
#  Using CHEMBL129541 CHEMBL130796
724 . 1 18 19 0.13 F-c1:c:c2:c(:c(-C(-O)=O):c:n(-C-C):c:2:n:c:1-C)=O
#   query=CHEMBL319158 num hits=2 minimum score=0.99 
#  Using CHEMBL319158 CHEMBL95257
725 . 1 27 29 0.20 S(-N-c1:c:c:c(-C(-N2-C-C-N(-C-C-c3:c:c:c:c:c:3)-C-C-2)=O):c:c:1)(-C)(=O)=O
## Total: 725/2132.0s (0.3/s) Complete: 691/1112.0s (0.6/s) Incomplete: 0/0.0s Fail: 34 Kill: 0
#   query=CHEMBL186693 num hits=11 minimum score=0.96 
#  Using CHEMBL186693 CHEMBL183682 CHEMBL184427 CHEMBL363962 CHEMBL186761 CHEMBL425538 CHEMBL360636 CHEMBL426439 CHEMBL362362 CHEMBL434521 CHEMBL186831
726 . 1 34 37 21.81 O=C(-N-c1:c:c:c(-n2:c(:c):c(:n:c:2):c):c:c:1)-c1:n(-c2:c:c:c:c(-C(-N)=N):c:2):n:c(-C(-F)(-F)-F):c:1
#   query=CHEMBL166869 num hits=10 minimum score=0.95 
#  Using CHEMBL166869 CHEMBL355683 CHEMBL355840 CHEMBL355729 CHEMBL355875 CHEMBL166406 CHEMBL353866 CHEMBL166378 CHEMBL352495 CHEMBL167123
727 . 1 25 27 0.78 S(-C)(-c1:c:c:c(-C2-O-C(-C)(-C-C)-C(-C=2-c2:c:c:c:c:c:2)=O):c:c:1)(=O)=O
#   query=CHEMBL1529124 num hits=2 minimum score=0.97 
#  Using CHEMBL1529124 CHEMBL1734715
728 . 1 21 23 0.19 N1(-C-c2:c:c:c:c:c:2)-C-C-C(-c2:c:c:c:c:c:2-O-C)-C-C-1
#   query=CHEMBL436362 num hits=3 minimum score=0.96 
#  Using CHEMBL436362 CHEMBL312385 CHEMBL84179
729 . 1 36 38 0.75 N(-C-C)(-C-C)-C-C-C-O-c1:c:c2:n:c:c(-C#N):c(-N-c3:c:c(-O-C):c(-O-C):c(-O-C):c:3):c:2:c:c:1-O-C
#   query=CHEMBL1851708 num hits=4 minimum score=0.96 
#  Using CHEMBL1814717 CHEMBL1851708 CHEMBL1852849 CHEMBL1814714
730 . 1 26 28 0.43 O(-C)-c1:c:c:c(-c2:c:c(-C(-C)-C(-O)=O):c:c:c:2-C-C2-C-C-C-C-2=O):c:c:1
#   query=CHEMBL1470359 num hits=3 minimum score=0.96 
#  Using CHEMBL1470359 CHEMBL1345130 CHEMBL1322927
731 . 1 22 25 0.94 O1-C-c2:c:c3:c4:n:c:n:c(-N-C-C):c:4:o:c:3:n:c:2-C-C-1(-C)-C
#   query=CHEMBL581524 num hits=100 minimum score=0.97 
#  Using CHEMBL581524 CHEMBL1195243 CHEMBL608550 CHEMBL268814 CHEMBL409046 CHEMBL413230 CHEMBL454044 CHEMBL524689 CHEMBL508136 CHEMBL385985 CHEMBL500136 CHEMBL411973 CHEMBL1288711 CHEMBL1185421 CHEMBL153664 CHEMBL265312 CHEMBL384108 CHEMBL436308 CHEMBL449226 CHEMBL508944 CHEMBL510266 CHEMBL525573 CHEMBL526532 CHEMBL538135 CHEMBL553869 CHEMBL1187864 CHEMBL1187447 CHEMBL449190 CHEMBL454043 CHEMBL413675 CHEMBL1185881 CHEMBL505688 CHEMBL502900 CHEMBL299922 CHEMBL455251 CHEMBL505964 CHEMBL502757 CHEMBL504496 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL1187863 CHEMBL1187512 CHEMBL292396 CHEMBL452819 CHEMBL459041 CHEMBL498890 CHEMBL499474 CHEMBL1187552 CHEMBL1187355 CHEMBL504478 CHEMBL507246 CHEMBL1360944 CHEMBL1610129 CHEMBL503541 CHEMBL504168 CHEMBL557752 CHEMBL1196648 CHEMBL22969 CHEMBL59709 CHEMBL60543 CHEMBL142678 CHEMBL228602 CHEMBL229733 CHEMBL263823 CHEMBL269714
732 . 1 6 5 0.16 N-C-C(-C)-C-C
#   query=CHEMBL1479513 num hits=2 minimum score=0.95 
#  Using CHEMBL1479513 CHEMBL1355108
733 . 1 34 36 0.20 N(-O)(-c1:c:c(-C(-N-C(-C-c2:c:c:c:c:c:2)=O)-C-C(-N)=O):c:c:c:1-N-C-C-O-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1565637 num hits=4 minimum score=0.95 
#  Using CHEMBL1565637 CHEMBL1704737 CHEMBL1440168 CHEMBL1485149
734 . 1 29 33 2.16 N1(-C-C-N(-c2:c:c:c:c:c:2)-C-C-1)-C1(-c2:c:c:c:c:c:2)-C(-c2:c:c:c:c:c:2-C-1=O)=O
#   query=CHEMBL1442317 num hits=2 minimum score=0.99 
#  Using CHEMBL1442317 CHEMBL1381576
735 . 1 35 38 1.13 O=S(-N-C1-C-C-C-C-C-N=1)(-c1:c:c:c:c(-N-C(-C-S-c2:s:c(-N-c3:c:c:c(-C):c:c:3):n:n:2)=O):c:1)=O
#   query=CHEMBL1629845 num hits=9 minimum score=0.95 
#  Using CHEMBL1629845 CHEMBL1629715 CHEMBL1631876 CHEMBL1629847 CHEMBL1629846 CHEMBL1631859 CHEMBL1629855 CHEMBL1631858 CHEMBL1629848
736 . 1 27 29 2.11 O=C1-N-c2:c:c(-C(-F)(-F)-F):c(-C):c:c:2-N=C(-c2:c:c:c:c(-c(:c):c:c):c:2)-C-1
#   query=CHEMBL437752 num hits=3 minimum score=0.96 
#  Using CHEMBL437752 CHEMBL241456 CHEMBL1162056
737 F -1 -1 -1 30.00 -
#   query=CHEMBL1443734 num hits=2 minimum score=0.98 
#  Using CHEMBL1443734 CHEMBL1374371
738 . 1 29 32 0.72 O=C(-N-N-c1:n:c:n:c2:n(-c3:c:c:c:c:c:3):n:c:c:2:1)-c1:c:c:c(-C(-C)(-C)-C):c:c:1
#   query=CHEMBL1880297 num hits=2 minimum score=0.96 
#  Using CHEMBL1880297 CHEMBL1883010
739 . 1 27 29 0.29 Cl-c1:c:c:c(-S(-N2-C-C-N(-C-C)-C-C-2)(=O)=O):c:c:1-C(-N-C-c1:o:c:c:c:1)=O
#   query=CHEMBL1305840 num hits=2 minimum score=0.96 
#  Using CHEMBL1305840 CHEMBL1320702
740 . 1 18 19 0.03 S(-c1:n:c(-O):n:c(-C):c:1)-C-C(-c1:c:c:c:c:c:1)=O
#   query=CHEMBL64665 num hits=2 minimum score=0.97 
#  Using CHEMBL64665 CHEMBL303991
741 . 1 28 32 2.27 s1:c:c:c:c:1-c1:c:c:c(-C=C2-C3-C-C-C4-C-C-C(-N(-C-4)-C-2)-C-3-C(-O-C)=O):c:c:1
#   query=CHEMBL265953 num hits=3 minimum score=0.96 
#  Using CHEMBL265953 CHEMBL410865 CHEMBL260635
742 . 1 39 42 3.33 F-c1:c:c:c(-C-N2-C-C(-N-C-2=O)-C(-N-C(-C-c2:c:c:c:c:c:2)-C(-O)-C-N-C-c2:c:c:c:c(-N(-C)-C):c:2)=O):c:c:1
#   query=CHEMBL16252 num hits=8 minimum score=0.96 
#  Using CHEMBL16252 CHEMBL276106 CHEMBL1276327 CHEMBL16158 CHEMBL16905 CHEMBL43506 CHEMBL16160 CHEMBL42260
743 . 1 22 23 0.26 N1(-C-C)-C-C-C-C-1-C-N-C(-c1:c(-O):c(-C-C):c:c(-O):c:1-O)=O
#   query=CHEMBL1378799 num hits=5 minimum score=0.95 
#  Using CHEMBL1378799 CHEMBL1863620 CHEMBL1316053 CHEMBL1496393 CHEMBL1558829
744 . 1 30 33 0.85 O=C(-N-c1:c:c:c:c:c:1)-C-n1:c2:c:c:c:c:c:2:c(:n(-C-C-c2:c:c:c:c:c:2):c:1=O)=O
#   query=CHEMBL137350 num hits=3 minimum score=0.97 
#  Using CHEMBL137350 CHEMBL137008 CHEMBL344820
745 . 1 23 26 0.52 F-c1:c:c:c:c:c:1-c1:n:c2:c(-N3-C-C-C-C-C-3):n:c(-C):n:c:2:c:1
#   query=CHEMBL244112 num hits=100 minimum score=0.96 
#  Using CHEMBL244112 CHEMBL244302 CHEMBL390925 CHEMBL389384 CHEMBL429465 CHEMBL242595 CHEMBL394871 CHEMBL445668 CHEMBL428744 CHEMBL245162 CHEMBL242152 CHEMBL397978 CHEMBL394524 CHEMBL241944 CHEMBL388448 CHEMBL390425 CHEMBL243705 CHEMBL395011 CHEMBL355296 CHEMBL244938 CHEMBL38267 CHEMBL542591 CHEMBL285996 CHEMBL538827 CHEMBL34754 CHEMBL35473 CHEMBL35570 CHEMBL349841 CHEMBL73518 CHEMBL167111 CHEMBL557360 CHEMBL536061 CHEMBL535839 CHEMBL34475 CHEMBL611134 CHEMBL24995 CHEMBL1834410 CHEMBL1834411 CHEMBL1237067 CHEMBL1834413 CHEMBL1834409 CHEMBL1196428 CHEMBL238017 CHEMBL169367 CHEMBL166853 CHEMBL168825 CHEMBL353876 CHEMBL1743323 CHEMBL235239 CHEMBL1727653 CHEMBL1834416 CHEMBL1834415 CHEMBL606846 CHEMBL606900 CHEMBL1834414 CHEMBL1834412 CHEMBL273873 CHEMBL10006 CHEMBL268464 CHEMBL275915 CHEMBL606948 CHEMBL441407 CHEMBL10111 CHEMBL273528 CHEMBL417244 CHEMBL9880 CHEMBL264920 CHEMBL9190 CHEMBL9968 CHEMBL275453 CHEMBL417605 CHEMBL276450 CHEMBL9905 CHEMBL9832 CHEMBL9743 CHEMBL517567 CHEMBL9733 CHEMBL441761 CHEMBL59280 CHEMBL1793886 CHEMBL61127 CHEMBL301038 CHEMBL72153 CHEMBL1094466 CHEMBL75324 CHEMBL143815 CHEMBL58589 CHEMBL20246 CHEMBL57896 CHEMBL64112 CHEMBL143445 CHEMBL287413 CHEMBL576534 CHEMBL1094163 CHEMBL1094469 CHEMBL606734 CHEMBL606947 CHEMBL594124 CHEMBL1169583 CHEMBL1094468
746 F -1 -1 -1 30.00 -
#   query=CHEMBL314978 num hits=100 minimum score=0.96 
#  Using CHEMBL314978 CHEMBL86564 CHEMBL1517215 CHEMBL1378800 CHEMBL87160 CHEMBL357994 CHEMBL330512 CHEMBL424430 CHEMBL404766 CHEMBL89733 CHEMBL88229 CHEMBL141027 CHEMBL441064 CHEMBL86341 CHEMBL87155 CHEMBL313218 CHEMBL89467 CHEMBL87915 CHEMBL264475 CHEMBL330258 CHEMBL82619 CHEMBL89762 CHEMBL84625 CHEMBL88940 CHEMBL90395 CHEMBL313144 CHEMBL312900 CHEMBL314586 CHEMBL407537 CHEMBL446676 CHEMBL89212 CHEMBL313137 CHEMBL26878 CHEMBL407384 CHEMBL347275 CHEMBL344158 CHEMBL337327 CHEMBL140094 CHEMBL142947 CHEMBL347771 CHEMBL341617 CHEMBL343983 CHEMBL356848 CHEMBL344414 CHEMBL143240 CHEMBL140340 CHEMBL334702 CHEMBL143796 CHEMBL143295 CHEMBL336682 CHEMBL343312 CHEMBL141751 CHEMBL336475 CHEMBL357577 CHEMBL140857 CHEMBL140307 CHEMBL1332716 CHEMBL435033 CHEMBL265047 CHEMBL359081 CHEMBL342174 CHEMBL405406 CHEMBL143575 CHEMBL307649 CHEMBL343933 CHEMBL141729 CHEMBL143130 CHEMBL142053 CHEMBL344418 CHEMBL134263 CHEMBL343338 CHEMBL310660 CHEMBL343776 CHEMBL1660 CHEMBL140396 CHEMBL216962 CHEMBL441155 CHEMBL342246 CHEMBL344119 CHEMBL86846 CHEMBL329822 CHEMBL140868 CHEMBL438359 CHEMBL153112 CHEMBL140150 CHEMBL152890 CHEMBL356404 CHEMBL422331 CHEMBL446290 CHEMBL433874 CHEMBL151963 CHEMBL347054 CHEMBL433794 CHEMBL174810 CHEMBL348223 CHEMBL369591 CHEMBL152501 CHEMBL410345 CHEMBL424519 CHEMBL424137
747 F -1 -1 -1 30.00 -
#   query=CHEMBL1353100 num hits=8 minimum score=0.95 
#  Using CHEMBL1353100 CHEMBL1343283 CHEMBL1505113 CHEMBL1498501 CHEMBL1467170 CHEMBL1725597 CHEMBL1517407 CHEMBL1391276
748 . 1 26 29 0.71 S(-c1:n:c2-c(:n:c3:c:c:c:c:c:3:2):c(-O):n:1-c1:c:c:c:c:c:1)-C-C(-N-C)=O
#   query=CHEMBL1203335 num hits=11 minimum score=0.97 
#  Using CHEMBL1203335 CHEMBL1203338 CHEMBL101494 CHEMBL139391 CHEMBL138075 CHEMBL344367 CHEMBL335153 CHEMBL337578 CHEMBL334682 CHEMBL139570 CHEMBL141060
749 . 1 15 16 0.15 O(-C)-C-C1-N-c2:c(-O):n:c(-N):n:c:2-N-C-1
#   query=CHEMBL1449383 num hits=11 minimum score=0.95 
#  Using CHEMBL1449383 CHEMBL1459829 CHEMBL1433084 CHEMBL1394779 CHEMBL1434757 CHEMBL1392669 CHEMBL1346802 CHEMBL1470177 CHEMBL1395132 CHEMBL1344987 CHEMBL1574523
750 . 1 25 27 0.67 N(-C-C)(-C-C)-C-c1:c2:o:c(-C):c(-c3:c:c:c:c:c:3):c(:c:2:c:c:c:1-O)=O
## Total: 750/2262.4s (0.3/s) Complete: 713/1152.4s (0.6/s) Incomplete: 0/0.0s Fail: 37 Kill: 0
#   query=CHEMBL324597 num hits=4 minimum score=0.98 
#  Using CHEMBL324597 CHEMBL320904 CHEMBL323444 CHEMBL1299185
751 . 1 24 25 2.46 N(-C)(-C-C-c1:c:c:c(-O-C):c(-O):c:1)-C-C-c1:c:c:c(-O):c(-O-C):c:1
#   query=CHEMBL1241347 num hits=22 minimum score=0.95 
#  Using CHEMBL1241347 CHEMBL1241346 CHEMBL1241345 CHEMBL1241348 CHEMBL1241339 CHEMBL1241338 CHEMBL1241342 CHEMBL1241344 CHEMBL1241341 CHEMBL471449 CHEMBL1241337 CHEMBL1241336 CHEMBL39000 CHEMBL1241335 CHEMBL1241343 CHEMBL40490 CHEMBL1241340 CHEMBL288533 CHEMBL291040 CHEMBL290512 CHEMBL297884 CHEMBL431911
752 F -1 -1 -1 30.00 -
#   query=CHEMBL1368886 num hits=10 minimum score=0.95 
#  Using CHEMBL1368886 CHEMBL1865043 CHEMBL1308942 CHEMBL1447655 CHEMBL1367488 CHEMBL1546286 CHEMBL1702775 CHEMBL1901758 CHEMBL1711769 CHEMBL1703020
753 . 1 19 21 0.27 S(-c1:n:c2:n(-c3:c:c:c:c:c:3):n:c:c:2:c(-O):n:1)-C-C
#   query=CHEMBL1441987 num hits=2 minimum score=0.96 
#  Using CHEMBL1441987 CHEMBL1596042
754 . 1 21 23 0.23 O=C(-N-c1:n(-c2:n:c:c:c:c:2):n:c(-C):c:1)-c1:c:c:c:c:c:1
#   query=CHEMBL470496 num hits=2 minimum score=0.99 
#  Using CHEMBL470496 CHEMBL471710
755 . 1 39 41 0.31 O(-C)-C(-N=C(-N)-N-C-C-C-C(-N-C(-C(-c1:c:c:c:c:c:1)-c1:c:c:c:c:c:1)=O)-C(-N-C-c1:c:c:c(-O):c:c:1)=O)=O
#   query=CHEMBL1338758 num hits=3 minimum score=0.96 
#  Using CHEMBL1338758 CHEMBL1537094 CHEMBL1367599
756 . 1 21 22 0.08 F-c1:c:c:c:c:c:1-N(-S(-c1:c:c:c:c:c:1)(=O)=O)-C-C(-O)=O
#   query=CHEMBL15222 num hits=2 minimum score=0.98 
#  Using CHEMBL15222 CHEMBL15717
757 . 1 27 31 2.75 O=C1-N(-C-c2:c:c:c:c:c:2)-C-c2:n:c3:c:c:c:c:c:3:c(-c3:c:c:c:c:c:3):c-1:2
#   query=CHEMBL26564 num hits=14 minimum score=0.96 
#  Using CHEMBL26564 CHEMBL445125 CHEMBL24484 CHEMBL336776 CHEMBL134239 CHEMBL422759 CHEMBL23525 CHEMBL282330 CHEMBL134080 CHEMBL132469 CHEMBL132243 CHEMBL337411 CHEMBL25840 CHEMBL436368
758 . 1 23 25 0.32 N(-c1:n:c(-C#C-C):n:c2:n(-C(-C)-C):c:n:c:2:1)-C-c1:c:c:c:c:c:1
#   query=CHEMBL1808149 num hits=14 minimum score=0.95 
#  Using CHEMBL1808149 CHEMBL1852253 CHEMBL38464 CHEMBL571753 CHEMBL585388 CHEMBL570886 CHEMBL571128 CHEMBL91346 CHEMBL570882 CHEMBL571752 CHEMBL571974 CHEMBL571751 CHEMBL40860 CHEMBL571754
759 F -1 -1 -1 30.00 -
#   query=CHEMBL1611278 num hits=2 minimum score=0.97 
#  Using CHEMBL1611278 CHEMBL1351092
760 . 1 32 33 0.39 S(-N(-C-C)-C-C)(-c1:c:c:c(-N(-C-C)-C-C):c(-C(-O-C-C(-N-c2:n:o:c(-C):c:2)=O)=O):c:1)(=O)=O
#   query=CHEMBL274082 num hits=7 minimum score=0.98 
#  Using CHEMBL274082 CHEMBL276002 CHEMBL274668 CHEMBL427808 CHEMBL267809 CHEMBL430152 CHEMBL276689
761 . 1 35 39 14.60 O=c1:n(-c2:c:c:c:c:c:2-C):c:c(-C-C-C-C):n:1-C-c1:c:c:c(-c2:c:c:c:c:c:2-c2:n:n:n:n:2):n:c:1
#   query=CHEMBL1434058 num hits=4 minimum score=0.95 
#  Using CHEMBL1434058 CHEMBL1877718 CHEMBL1735639 CHEMBL1482012
762 . 1 28 31 1.54 Br-c1:c:c:c2-N-C(-C-N(-C(-C-c3:c:c:c:c:c:3)=O)-C(-c3:c:c:c:c:c:3)-c:2:c:1)=O
#   query=CHEMBL1449569 num hits=4 minimum score=0.95 
#  Using CHEMBL1449569 CHEMBL1427162 CHEMBL1341915 CHEMBL1411585
763 . 1 19 20 0.10 O=C(-N-c1:c:c:c:c:c:1)-c1:n(-C):n:c(-C-C-C):c:1-Cl
#   query=CHEMBL1362588 num hits=2 minimum score=0.96 
#  Using CHEMBL1362588 CHEMBL1480464
764 . 1 28 31 0.74 N1(-C-C(-O-c2:c:c:c3-N-C(-C)(-C)-C=C(-C)-c:3:c:2)=O)-C(-c2:c:c:c:c:c:2-C-1=O)=O
#   query=CHEMBL424767 num hits=9 minimum score=0.95 
#  Using CHEMBL353896 CHEMBL424767 CHEMBL269017 CHEMBL439466 CHEMBL1254124 CHEMBL1271909 CHEMBL1254539 CHEMBL1160420 CHEMBL1814494
765 . 1 16 15 0.05 O=C(-N-C-C=O)-C(-N-C(-C)=O)-C-C-C-C-N
#   query=CHEMBL1378752 num hits=2 minimum score=0.98 
#  Using CHEMBL1378752 CHEMBL1741684
766 . 1 28 29 0.19 S(-N(-c1:c:c:c(-O-C):c:c:1)-C-C(-N-N=C(-C-C)-C-C)=O)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL234557 num hits=16 minimum score=0.95 
#  Using CHEMBL234557 CHEMBL232492 CHEMBL399808 CHEMBL244691 CHEMBL244336 CHEMBL414802 CHEMBL231867 CHEMBL233073 CHEMBL390029 CHEMBL234343 CHEMBL231672 CHEMBL232077 CHEMBL232524 CHEMBL233491 CHEMBL234342 CHEMBL233953
767 . 1 26 28 0.33 S(-c1:n:n:c(-C-c2:n:c(-N-C-C):s:c:2):n:1-N-C(-c1:c:c:c:c:c:1)=O)-C-C
#   query=CHEMBL38667 num hits=2 minimum score=0.98 
#  Using CHEMBL38667 CHEMBL41509
768 . 1 24 26 0.15 N1(-O-S(-c2:c:c:c:c:c:2)(=O)=O)-C(-C-C(-C-c2:c:c:c:c:c:2)-C-1=O)=O
#   query=CHEMBL253286 num hits=3 minimum score=0.96 
#  Using CHEMBL253286 CHEMBL253284 CHEMBL253285
769 . 1 24 26 0.26 N(-c1:c2:c:c:c:c:c:2:c(-c2:c:c:c:c:c:2):n:c:1-C)(-C-C-C)-C-C-C
#   query=CHEMBL91558 num hits=19 minimum score=0.95 
#  Using CHEMBL91558 CHEMBL92947 CHEMBL328687 CHEMBL89989 CHEMBL93533 CHEMBL328304 CHEMBL420065 CHEMBL413301 CHEMBL92781 CHEMBL323532 CHEMBL93824 CHEMBL328134 CHEMBL420433 CHEMBL93579 CHEMBL93039 CHEMBL329877 CHEMBL94166 CHEMBL92669 CHEMBL276675
770 . 1 24 26 0.64 N(-c1:c:c:c:c:c:1-C)-c1:c2:c:c:c:c(-O-C):c:2:n:c:c:1-C(-C-C)=O
#   query=CHEMBL1539211 num hits=8 minimum score=0.95 
#  Using CHEMBL1539211 CHEMBL1420369 CHEMBL1724937 CHEMBL1541572 CHEMBL1470347 CHEMBL1713905 CHEMBL1460228 CHEMBL1463489
771 . 1 23 26 1.43 N1(-C)-c2:c:c:c:c3:c(-O):c4:c:c:c:c:c:4:c(-C(-C-1=O)=N-C-C):c:3:2
#   query=CHEMBL262041 num hits=19 minimum score=0.97 
#  Using CHEMBL262041 CHEMBL317121 CHEMBL327335 CHEMBL329806 CHEMBL317785 CHEMBL96391 CHEMBL96088 CHEMBL263163 CHEMBL318527 CHEMBL94362 CHEMBL321532 CHEMBL407883 CHEMBL328104 CHEMBL429349 CHEMBL93052 CHEMBL94398 CHEMBL327537 CHEMBL92518 CHEMBL328313
772 F -1 -1 -1 30.00 -
#   query=CHEMBL1464608 num hits=2 minimum score=0.96 
#  Using CHEMBL1464608 CHEMBL1413568
773 . 1 23 25 0.35 N(-c1:c:c:c:n:c:1)-C(-c1:n:o:c(-c2:c:c:c(-O):c(-O-C):c:2):c:1)=O
#   query=CHEMBL467581 num hits=18 minimum score=0.95 
#  Using CHEMBL467581 CHEMBL511765 CHEMBL467580 CHEMBL465374 CHEMBL461876 CHEMBL516870 CHEMBL461018 CHEMBL464344 CHEMBL464757 CHEMBL517729 CHEMBL465168 CHEMBL463116 CHEMBL464552 CHEMBL460815 CHEMBL501964 CHEMBL517947 CHEMBL505915 CHEMBL467136
774 . 1 32 35 17.92 F-c1:c:c:c:c(-N-c2:n:c(-N-c3:c:c(-N-C-C):c:c:c:3-O-C):n:c3:n:c:c:c:3:2):c:1-C(-N)=O
#   query=CHEMBL171585 num hits=2 minimum score=0.96 
#  Using CHEMBL171585 CHEMBL441307
775 . 1 14 15 0.03 n1:c2:c:c:c:c:c:2:c:c:c:1-C=C-C-C
## Total: 775/2397.5s (0.3/s) Complete: 735/1197.5s (0.6/s) Incomplete: 0/0.0s Fail: 40 Kill: 0
#   query=CHEMBL1081004 num hits=11 minimum score=0.95 
#  Using CHEMBL1081004 CHEMBL1079965 CHEMBL1081763 CHEMBL1080369 CHEMBL1079925 CHEMBL1075703 CHEMBL1080822 CHEMBL1080108 CHEMBL1080349 CHEMBL1080188 CHEMBL1080535
776 . 1 31 34 1.95 s1:c(-c2:c:c:c:c:c:2):c(-c2:c:c:c:c:c:2):n:c:1-C-O-c1:c:c:c(-O-C-C(-O)=O):c(-C):c:1
#   query=CHEMBL600123 num hits=2 minimum score=0.96 
#  Using CHEMBL600123 CHEMBL600742
777 . 1 30 31 0.36 O=C(-N(-C-C-C)-C-C(-N-c1:n(-c2:c:c:c:c(-C):c:2-C):n:c(-C(-C)(-C)-C):c:1)=O)-C(-C)-C
#   query=CHEMBL588313 num hits=3 minimum score=0.96 
#  Using CHEMBL588313 CHEMBL587363 CHEMBL532878
778 . 1 29 32 0.76 s1:c:c(-c2:c:c:c:c(-N-c3:n:c:c:c(-N-C-C(-O)-c4:c:c:c:c:c:4):n:3):c:2):n:c:1-C
#   query=CHEMBL506701 num hits=2 minimum score=1.00 
#  Using CHEMBL499945 CHEMBL506701
779 F -1 -1 -1 30.00 -
#   query=CHEMBL1085200 num hits=7 minimum score=0.96 
#  Using CHEMBL1085200 CHEMBL1083682 CHEMBL1085536 CHEMBL1085542 CHEMBL1085760 CHEMBL1085761 CHEMBL1085538
780 . 1 16 19 0.28 n1:n:c(-c2:n:n:c3-C4-C(-C-C)-C-4-C-c:3:2):n:n:1
#   query=CHEMBL44235 num hits=14 minimum score=0.95 
#  Using CHEMBL44235 CHEMBL42084 CHEMBL42352 CHEMBL42781 CHEMBL298088 CHEMBL43254 CHEMBL41283 CHEMBL298034 CHEMBL45063 CHEMBL43478 CHEMBL43547 CHEMBL296434 CHEMBL40489 CHEMBL42124
781 . 1 20 21 0.21 F-c1:c:c:c:c:c:1-C(-c1:c(-C):n:n(-C):c:1-N-C(-C)=O)=O
#   query=CHEMBL24217 num hits=55 minimum score=0.95 
#  Using CHEMBL24217 CHEMBL24799 CHEMBL591499 CHEMBL591521 CHEMBL600078 CHEMBL1234169 CHEMBL53551 CHEMBL389143 CHEMBL417016 CHEMBL442298 CHEMBL503075 CHEMBL502577 CHEMBL1234496 CHEMBL577294 CHEMBL1870582 CHEMBL63558 CHEMBL397554 CHEMBL396070 CHEMBL184101 CHEMBL438952 CHEMBL387215 CHEMBL26184 CHEMBL66675 CHEMBL234497 CHEMBL472021 CHEMBL1629810 CHEMBL373279 CHEMBL1170454 CHEMBL1730764 CHEMBL91865 CHEMBL92457 CHEMBL94241 CHEMBL93640 CHEMBL93410 CHEMBL327839 CHEMBL17572 CHEMBL437393 CHEMBL133769 CHEMBL279324 CHEMBL166573 CHEMBL1170455 CHEMBL470450 CHEMBL133251 CHEMBL51518 CHEMBL86450 CHEMBL490225 CHEMBL1813976 CHEMBL1213555 CHEMBL1689638 CHEMBL235803 CHEMBL198643 CHEMBL1669630 CHEMBL1669628 CHEMBL1229953 CHEMBL1651520
782 . 1 14 13 0.32 O(-C-C-O)-C(-O-C-C)-C(-O)-C(-O)-C-O
#   query=CHEMBL1588454 num hits=2 minimum score=0.99 
#  Using CHEMBL1588454 CHEMBL1507787
783 . 1 25 27 0.21 P(-c1:c:c:c:c:c:1)(-c1:c:c:c:c:c:1)(-C1(-C-C-C-1)-C(-N(-C-C)-C-C)=O)=O
#   query=CHEMBL1426450 num hits=2 minimum score=0.96 
#  Using CHEMBL1426450 CHEMBL1352291
784 . 1 27 29 0.22 S(-N(-c1:c:c:c:c:c:1)-C-C(-N-c1:s:c:c:n:1)=O)(-c1:c(-C):n:n(-C):c:1-C)(=O)=O
#   query=CHEMBL86450 num hits=39 minimum score=0.95 
#  Using CHEMBL86450 CHEMBL51518 CHEMBL490225 CHEMBL1813976 CHEMBL1213555 CHEMBL1689638 CHEMBL1170455 CHEMBL109285 CHEMBL26184 CHEMBL66675 CHEMBL234497 CHEMBL472021 CHEMBL133769 CHEMBL279324 CHEMBL17572 CHEMBL1170454 CHEMBL396070 CHEMBL91865 CHEMBL92457 CHEMBL94241 CHEMBL93640 CHEMBL93410 CHEMBL327839 CHEMBL1669627 CHEMBL53551 CHEMBL389143 CHEMBL417016 CHEMBL442298 CHEMBL503075 CHEMBL502577 CHEMBL1234496 CHEMBL577294 CHEMBL1870582 CHEMBL63558 CHEMBL397554 CHEMBL14123 CHEMBL470450 CHEMBL24217 CHEMBL250943
785 . 1 13 12 0.16 O(-C-C-O)-C(-O-C)-C(-O)-C(-O)-C-O
#   query=CHEMBL133049 num hits=6 minimum score=0.95 
#  Using CHEMBL133049 CHEMBL46482 CHEMBL130609 CHEMBL416450 CHEMBL7298 CHEMBL267665
786 . 1 21 23 0.38 N1(-C)-C-c2:n(-c3:c:c:c:c:c:3-C-1=O):c:n:c:2-C(-O-C-C)=O
#   query=CHEMBL251055 num hits=48 minimum score=0.95 
#  Using CHEMBL251055 CHEMBL206106 CHEMBL1270747 CHEMBL379449 CHEMBL400345 CHEMBL579088 CHEMBL251229 CHEMBL12089 CHEMBL491544 CHEMBL454377 CHEMBL362071 CHEMBL453365 CHEMBL468215 CHEMBL391209 CHEMBL468560 CHEMBL203135 CHEMBL468223 CHEMBL574904 CHEMBL513520 CHEMBL194219 CHEMBL457070 CHEMBL438076 CHEMBL378822 CHEMBL468224 CHEMBL572918 CHEMBL1271342 CHEMBL1270237 CHEMBL602663 CHEMBL1163907 CHEMBL1165188 CHEMBL1177970 CHEMBL497219 CHEMBL605344 CHEMBL1181796 CHEMBL1199879 CHEMBL192624 CHEMBL195124 CHEMBL598528 CHEMBL602861 CHEMBL1164250 CHEMBL572499 CHEMBL602662 CHEMBL1178809 CHEMBL220527 CHEMBL1165272 CHEMBL1164169 CHEMBL46625 CHEMBL572722
787 . 1 20 22 2.22 n1(-C-C-c2:c:c(-O):c:c:c:2-c:1:c:c1:c:c:c:c(-O):c:1):c
#   query=CHEMBL435841 num hits=5 minimum score=0.95 
#  Using CHEMBL435841 CHEMBL10986 CHEMBL11285 CHEMBL151243 CHEMBL149810
788 . 1 31 33 0.50 N1(-C-C-C(-C)(-c2:c:c:c:c(-O):c:2)-C(-C)-C-1)-C-C(-N-C(-C-C-c1:c:c:c:c:c:1)=O)-C(-C)-C
#   query=CHEMBL58438 num hits=24 minimum score=0.95 
#  Using CHEMBL58438 CHEMBL61201 CHEMBL301659 CHEMBL58599 CHEMBL56975 CHEMBL57605 CHEMBL292007 CHEMBL57346 CHEMBL57155 CHEMBL294448 CHEMBL298618 CHEMBL294197 CHEMBL57321 CHEMBL293966 CHEMBL58327 CHEMBL58633 CHEMBL57031 CHEMBL291503 CHEMBL293350 CHEMBL61019 CHEMBL61071 CHEMBL57365 CHEMBL57941 CHEMBL432710
789 . 1 31 33 1.63 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=CHEMBL143117 num hits=2 minimum score=0.97 
#  Using CHEMBL143117 CHEMBL342786
790 . 1 25 26 0.50 O-C(-C-c1:n:n(-C-c(:n:c:c:c):c:c:c:c):c(:c2:c:c:c:c:c:2:1)=O)=O
#   query=CHEMBL534878 num hits=3 minimum score=0.96 
#  Using CHEMBL534878 CHEMBL1375329 CHEMBL593750
791 . 1 19 21 0.16 N(-S(-c1:c:c:c:c:c:1)(=O)=O)-c1:c:c:c2-C-C-C-c:2:c:1
#   query=CHEMBL260855 num hits=16 minimum score=0.96 
#  Using CHEMBL260855 CHEMBL1395084 CHEMBL1318563 CHEMBL1394844 CHEMBL258538 CHEMBL1573229 CHEMBL1904868 CHEMBL1442461 CHEMBL1528866 CHEMBL1441268 CHEMBL1552050 CHEMBL428611 CHEMBL1611273 CHEMBL1894033 CHEMBL1436305 CHEMBL1591906
792 . 1 25 27 0.50 N1(-C(-c2:c:c:c(-C(-O)=O):c:c:2-C-1=O)=O)-C(-C-c1:c:c:c:c:c:1)-C(-O)=O
#   query=CHEMBL1502410 num hits=2 minimum score=0.95 
#  Using CHEMBL1502410 CHEMBL1383632
793 . 1 30 32 0.50 S(-N-C1-C(-c2:c:c:c:c:c:2-C(-C=1-n1:c:c:c(-C(-C)(-C)-C):c:c:1)=O)=O)(-c:c:c:c)(=O)=O
#   query=CHEMBL301777 num hits=3 minimum score=0.96 
#  Using CHEMBL301777 CHEMBL298551 CHEMBL24313
794 . 1 46 49 12.35 N(-C(-c1:c:c2:n:c:n:c:2:c:c:1-C(-N-C-C(-C-C-C)-C-C-C)=O)=O)-C(-C-c1:c:c:c:c:c:1)-C(-N-c1:c:c(-C(-O)=O):c:c(-C(-O)=O):c:1)=O
#   query=CHEMBL1398560 num hits=4 minimum score=0.97 
#  Using CHEMBL1398560 CHEMBL1704529 CHEMBL1889799 CHEMBL1877760
795 . 1 32 34 0.54 S(-N(-C-C)-C-C)(-c1:c:c:c:c(-N-C(-C-n2:n:c(-C(-O)=O):c3:c:c:c:c:c:3:c:2=O)=O):c:1)(=O)=O
#   query=CHEMBL29317 num hits=2 minimum score=0.99 
#  Using CHEMBL29317 CHEMBL386871
796 F -1 -1 -1 30.00 -
#   query=CHEMBL1181033 num hits=100 minimum score=0.96 
#  Using CHEMBL152835 CHEMBL1181033 CHEMBL187631 CHEMBL342813 CHEMBL140678 CHEMBL421796 CHEMBL421238 CHEMBL151795 CHEMBL1630841 CHEMBL537685 CHEMBL125020 CHEMBL126159 CHEMBL213517 CHEMBL348077 CHEMBL537872 CHEMBL1183941 CHEMBL331977 CHEMBL123386 CHEMBL125215 CHEMBL152615 CHEMBL342937 CHEMBL157005 CHEMBL216462 CHEMBL346475 CHEMBL556190 CHEMBL154599 CHEMBL153697 CHEMBL141212 CHEMBL539104 CHEMBL214995 CHEMBL214485 CHEMBL356262 CHEMBL1161349 CHEMBL535168 CHEMBL535390 CHEMBL536780 CHEMBL487722 CHEMBL121577 CHEMBL122680 CHEMBL217241 CHEMBL333573 CHEMBL157061 CHEMBL331423 CHEMBL537462 CHEMBL557541 CHEMBL385271 CHEMBL188597 CHEMBL362157 CHEMBL122816 CHEMBL121469 CHEMBL79513 CHEMBL141180 CHEMBL363437 CHEMBL332206 CHEMBL378099 CHEMBL244547 CHEMBL268551 CHEMBL242216 CHEMBL120928 CHEMBL267477 CHEMBL331708 CHEMBL487924 CHEMBL141900 CHEMBL124405 CHEMBL1630840 CHEMBL192676 CHEMBL203582 CHEMBL373552 CHEMBL331529 CHEMBL120835 CHEMBL140724 CHEMBL219171 CHEMBL383462 CHEMBL388035 CHEMBL487735 CHEMBL219170 CHEMBL376066 CHEMBL142177 CHEMBL209637 CHEMBL211654 CHEMBL488126 CHEMBL230946 CHEMBL244761 CHEMBL230531 CHEMBL124294 CHEMBL330754 CHEMBL1762017 CHEMBL230423 CHEMBL1762014 CHEMBL230318 CHEMBL445659 CHEMBL230212 CHEMBL230850 CHEMBL1762020 CHEMBL231054 CHEMBL485688 CHEMBL244760 CHEMBL1822038 CHEMBL230214 CHEMBL211843
797 . 1 20 23 3.95 n1(-C):c(:c2:c:c:c:c:c:2:c2-C(-c3:c:c:c:c:c:3-c:1:2)=O)=O
#   query=CHEMBL257856 num hits=7 minimum score=0.95 
#  Using CHEMBL257856 CHEMBL270802 CHEMBL1386826 CHEMBL272138 CHEMBL1562188 CHEMBL1433873 CHEMBL1867429
798 . 1 28 30 0.49 S(-N(-C-C)-C-C)(-c1:c:c:c2:o:c(-C(-N-C-c3:c:c:c:c:c:3)=O):c(-C):c:2:c:1)(=O)=O
#   query=CHEMBL210141 num hits=2 minimum score=0.97 
#  Using CHEMBL210141 CHEMBL1188727
799 . 1 26 29 0.65 F-C(-F)(-F)-c1:c:c:c:n:c:1-N1-C-C-N(-c2:n:c3:c:c:c(-C):c:c:3:n:2)-C-C-1
#   query=CHEMBL1401137 num hits=2 minimum score=0.95 
#  Using CHEMBL1401137 CHEMBL1425773
800 . 1 24 26 0.36 F-c1:c:c:c:c:c:1-C(-N-c1:c:c:c2:o:c(-c(:c:c):c:c):n:c:2:c:1)=O
## Total: 800/2486.7s (0.3/s) Complete: 758/1226.7s (0.6/s) Incomplete: 0/0.0s Fail: 42 Kill: 0
#   query=CHEMBL488463 num hits=3 minimum score=0.97 
#  Using CHEMBL488463 CHEMBL487264 CHEMBL488464
801 . 1 26 29 0.73 O=C(-N1-C-C2-C-C=C(-c3:c:c:c(-C-C-N4-C-C-C-C-4):c:c:3)-C-2-C-1)-C(-C)-C
#   query=CHEMBL1352952 num hits=3 minimum score=0.96 
#  Using CHEMBL1352952 CHEMBL1598059 CHEMBL1881437
802 . 1 17 19 0.26 O=C1-N2-C-N(-c3:c:c:c:c(-C):c:3)-C-N=C-2-S-C-1
#   query=CHEMBL520827 num hits=4 minimum score=0.95 
#  Using CHEMBL520827 CHEMBL484466 CHEMBL498401 CHEMBL524829
803 . 1 32 35 1.46 Cl-c1:c:c:c(-N-C(-c2:c:c:c:c(-S(-N3-C-c4:c:c:c:c:c:4-C-C-3)(=O)=O):c:2)=O):c(-C(-O)=O):c:1
#   query=CHEMBL1406184 num hits=25 minimum score=0.96 
#  Using CHEMBL1406184 CHEMBL1435432 CHEMBL1476067 CHEMBL1478621 CHEMBL1436099 CHEMBL1496963 CHEMBL1367197 CHEMBL1417184 CHEMBL1437571 CHEMBL1475701 CHEMBL1354598 CHEMBL1357824 CHEMBL1534383 CHEMBL1404284 CHEMBL1394973 CHEMBL1494141 CHEMBL1434558 CHEMBL1396770 CHEMBL1472943 CHEMBL1440848 CHEMBL1589949 CHEMBL1521539 CHEMBL1590451 CHEMBL1437500 CHEMBL1315533
804 . 1 29 33 11.39 s1:c:c(-c2:c:c:c:c:c:2):n:c:1-c1:c2:n(:c:c:c:c:2):c(-C(-c2:c:c:c:c:c:2)=O):c:1-N
#   query=CHEMBL526597 num hits=4 minimum score=0.96 
#  Using CHEMBL526597 CHEMBL533120 CHEMBL581114 CHEMBL580934
805 . 1 39 42 5.15 S(-N(-c1:c:c:c:c:c:1)-c1:c:c(-C(-N-C(-C-c2:c:c:c:c:c:2)-C(-O)-C-N-C-C)=O):c:c2:c(-C-C):c:n:c:2:1)(-C)(=O)=O
#   query=CHEMBL410806 num hits=100 minimum score=0.95 
#  Using CHEMBL410806 CHEMBL265323 CHEMBL216059 CHEMBL263050 CHEMBL438205 CHEMBL407367 CHEMBL409020 CHEMBL404803 CHEMBL217724 CHEMBL266012 CHEMBL216306 CHEMBL408874 CHEMBL428111 CHEMBL430265 CHEMBL267239 CHEMBL405339 CHEMBL411620 CHEMBL409197 CHEMBL262823 CHEMBL384871 CHEMBL414300 CHEMBL266694 CHEMBL263415 CHEMBL432485 CHEMBL216842 CHEMBL430267 CHEMBL413893 CHEMBL405277 CHEMBL104880 CHEMBL347864 CHEMBL409636 CHEMBL265572 CHEMBL407210 CHEMBL406505 CHEMBL406890 CHEMBL426520 CHEMBL414310 CHEMBL415393 CHEMBL412778 CHEMBL262161 CHEMBL437991 CHEMBL263607 CHEMBL387038 CHEMBL437054 CHEMBL268795 CHEMBL1255690 CHEMBL1255686 CHEMBL1255708 CHEMBL1255709 CHEMBL437537 CHEMBL345234 CHEMBL450096 CHEMBL502123 CHEMBL526185 CHEMBL414964 CHEMBL411350 CHEMBL1255689 CHEMBL1255693 CHEMBL438030 CHEMBL265804 CHEMBL264886 CHEMBL269609 CHEMBL406695 CHEMBL438474 CHEMBL267755 CHEMBL406614 CHEMBL409760 CHEMBL509033 CHEMBL506112 CHEMBL526548 CHEMBL525577 CHEMBL346760 CHEMBL265236 CHEMBL190366 CHEMBL191303 CHEMBL191304 CHEMBL193151 CHEMBL195439 CHEMBL194217 CHEMBL370261 CHEMBL426282 CHEMBL29582 CHEMBL50056 CHEMBL183733 CHEMBL308904 CHEMBL406276 CHEMBL407694 CHEMBL264306 CHEMBL407825 CHEMBL387404 CHEMBL1255697 CHEMBL1255694 CHEMBL313377 CHEMBL414120 CHEMBL442110 CHEMBL446185 CHEMBL414528 CHEMBL499651 CHEMBL406145 CHEMBL269338
806 . 1 29 28 3.18 O=C(-N-C(-C-c(:c):c:c:c:c)-C(-N)=O)-C(-N-C(-C(-N-C(-C(-N)-C-C)=O)-C)=O)-C-C
#   query=CHEMBL131844 num hits=4 minimum score=0.95 
#  Using CHEMBL131844 CHEMBL334495 CHEMBL335459 CHEMBL334839
807 . 1 32 35 1.44 F-c1:c:c(-N2-C-C(-O-C-2=O)-C-O-c2:n:o:c:c:2):c:c(-F):c:1-C1-C-C-N(-C(-C(-O)-C)=O)-C-C=1
#   query=CHEMBL437455 num hits=2 minimum score=0.99 
#  Using CHEMBL437455 CHEMBL18095
808 F -1 -1 -1 30.00 -
#   query=CHEMBL527 num hits=19 minimum score=0.96 
#  Using CHEMBL527 CHEMBL132949 CHEMBL1217 CHEMBL367118 CHEMBL134882 CHEMBL367235 CHEMBL151660 CHEMBL173836 CHEMBL369702 CHEMBL176955 CHEMBL337282 CHEMBL265405 CHEMBL168436 CHEMBL368037 CHEMBL177915 CHEMBL172491 CHEMBL175974 CHEMBL166954 CHEMBL300063
809 . 1 21 22 0.24 S1(-N(-C)-C(-C(-N-c(:n):c:c)=O)=C(-O)-c2:c:c:c:c:c-1:2)(=O)=O
#   query=CHEMBL438982 num hits=100 minimum score=0.98 
#  Using CHEMBL438982 CHEMBL1095986 CHEMBL415428 CHEMBL268331 CHEMBL264207 CHEMBL415162 CHEMBL1160660 CHEMBL266454 CHEMBL264768 CHEMBL1790089 CHEMBL1790068 CHEMBL439087 CHEMBL437241 CHEMBL1160647 CHEMBL1790080 CHEMBL226674 CHEMBL1790078 CHEMBL264231 CHEMBL262230 CHEMBL1790095 CHEMBL1790077 CHEMBL1688951 CHEMBL562647 CHEMBL438406 CHEMBL1185882 CHEMBL267110 CHEMBL264843 CHEMBL1790069 CHEMBL1790079 CHEMBL413139 CHEMBL409625 CHEMBL437620 CHEMBL413513 CHEMBL407483 CHEMBL407702 CHEMBL439269 CHEMBL412795 CHEMBL409582 CHEMBL412554 CHEMBL439897 CHEMBL437466 CHEMBL410238 CHEMBL384026 CHEMBL415444 CHEMBL383979 CHEMBL592814 CHEMBL410582 CHEMBL429544 CHEMBL415218 CHEMBL437649 CHEMBL413367 CHEMBL414680 CHEMBL410581 CHEMBL439286 CHEMBL427633 CHEMBL440825 CHEMBL265390 CHEMBL438924 CHEMBL268092 CHEMBL412979 CHEMBL410846 CHEMBL408023 CHEMBL413829 CHEMBL414954 CHEMBL412518 CHEMBL412752 CHEMBL411403 CHEMBL414552 CHEMBL428501 CHEMBL442117 CHEMBL441928 CHEMBL437292 CHEMBL412517 CHEMBL411547 CHEMBL413833 CHEMBL411165 CHEMBL411189 CHEMBL387046 CHEMBL409473 CHEMBL436707 CHEMBL436880 CHEMBL408817 CHEMBL410299 CHEMBL415364 CHEMBL407266 CHEMBL438585 CHEMBL1255892 CHEMBL438360 CHEMBL415682 CHEMBL411990 CHEMBL386140 CHEMBL441388 CHEMBL413597 CHEMBL413365 CHEMBL411162 CHEMBL589768 CHEMBL603524 CHEMBL407418 CHEMBL383934 CHEMBL415433
810 F -1 -1 -1 30.00 -
#   query=CHEMBL591386 num hits=6 minimum score=0.95 
#  Using CHEMBL591386 CHEMBL1364124 CHEMBL1482348 CHEMBL1398813 CHEMBL1594560 CHEMBL1594744
811 . 1 19 21 0.29 O=c1:s:c2:c:c:c:c:c:2:n:1-C-c1:n:n:c(-S-C):n:1-C
#   query=CHEMBL1502150 num hits=2 minimum score=0.97 
#  Using CHEMBL1502150 CHEMBL1585730
812 . 1 19 20 0.04 N(-S(-c1:c:c:c(-S-C):c:c:1)(=O)=O)-C-c1:c:c:c:c:c:1
#   query=CHEMBL1200611 num hits=100 minimum score=0.97 
#  Using CHEMBL1200611 CHEMBL35622 CHEMBL656 CHEMBL285057 CHEMBL140855 CHEMBL19019 CHEMBL963 CHEMBL490418 CHEMBL291235 CHEMBL1823435 CHEMBL1823442 CHEMBL282727 CHEMBL1823712 CHEMBL599323 CHEMBL224014 CHEMBL35299 CHEMBL36520 CHEMBL470617 CHEMBL80 CHEMBL1823703 CHEMBL32723 CHEMBL1083726 CHEMBL1083727 CHEMBL343167 CHEMBL1823715 CHEMBL1823449 CHEMBL140145 CHEMBL389278 CHEMBL1774950 CHEMBL195316 CHEMBL1472508 CHEMBL1795488 CHEMBL34836 CHEMBL1083424 CHEMBL1082476 CHEMBL610046 CHEMBL598940 CHEMBL18862 CHEMBL372664 CHEMBL606771 CHEMBL50713 CHEMBL329473 CHEMBL105287 CHEMBL399708 CHEMBL1253765 CHEMBL297933 CHEMBL298314 CHEMBL175304 CHEMBL553032 CHEMBL606876 CHEMBL1774948 CHEMBL1892634 CHEMBL366520 CHEMBL317018 CHEMBL59314 CHEMBL606923 CHEMBL278717 CHEMBL514774 CHEMBL49704 CHEMBL297903 CHEMBL277122 CHEMBL297470 CHEMBL98324 CHEMBL606986 CHEMBL1082971 CHEMBL606985 CHEMBL105081 CHEMBL104179 CHEMBL607351 CHEMBL606987 CHEMBL56695 CHEMBL607483 CHEMBL607404 CHEMBL604939 CHEMBL606924 CHEMBL610000 CHEMBL607407 CHEMBL280309 CHEMBL606925 CHEMBL464250 CHEMBL606770 CHEMBL48009 CHEMBL326684 CHEMBL511461 CHEMBL134540 CHEMBL1161393 CHEMBL516263 CHEMBL194995 CHEMBL604522 CHEMBL321170 CHEMBL298590 CHEMBL604733 CHEMBL192133 CHEMBL607482 CHEMBL336287 CHEMBL1255022 CHEMBL1672083 CHEMBL513990 CHEMBL134984 CHEMBL599533
813 . 1 20 23 23.78 N(-C-C)-C1-C-c2:c:c:c:c3-O-C4-C(-C-C-C-1(-O)-C-4-c:3:2)=O
#   query=CHEMBL1684517 num hits=4 minimum score=0.96 
#  Using CHEMBL1684517 CHEMBL1684520 CHEMBL1684522 CHEMBL1684519
814 . 1 29 33 2.74 S(-N-c1:c:c:c2:n:n:c(-c3:n:c4:c:c(-C):c:c:c:4:c:3):c:2:c:1)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL1373043 num hits=2 minimum score=0.96 
#  Using CHEMBL1373043 CHEMBL1349067
815 . 1 18 20 0.17 O=C(-N-c1:s:c2-C-C-C-C-c:2:n:1)-c1:s:c:n:c:1-C
#   query=CHEMBL1712353 num hits=2 minimum score=0.97 
#  Using CHEMBL1712353 CHEMBL1706473
816 . 1 29 32 0.57 N(-C)(-C)-C1-C-C-C(-N-c2:n:c3:n(-C(-C)-C):c:n:c:3:c(-N-c3:c:c:c:c:c:3):n:2)-C-C-1
#   query=CHEMBL1719588 num hits=3 minimum score=0.95 
#  Using CHEMBL1719588 CHEMBL1531948 CHEMBL1457140
817 . 1 18 19 0.18 N(-C-C)(-C-C-C)-C(-c1:o:c2:c:c:c:c:c:2:c:1-C)=O
#   query=CHEMBL406336 num hits=55 minimum score=0.95 
#  Using CHEMBL406336 CHEMBL274682 CHEMBL266314 CHEMBL274939 CHEMBL385468 CHEMBL264471 CHEMBL262535 CHEMBL406334 CHEMBL407784 CHEMBL264511 CHEMBL405433 CHEMBL217003 CHEMBL437788 CHEMBL385043 CHEMBL428656 CHEMBL262824 CHEMBL437854 CHEMBL405534 CHEMBL424907 CHEMBL439297 CHEMBL437798 CHEMBL266205 CHEMBL269772 CHEMBL266757 CHEMBL405737 CHEMBL442806 CHEMBL216845 CHEMBL405311 CHEMBL412715 CHEMBL263261 CHEMBL408313 CHEMBL412318 CHEMBL436874 CHEMBL265775 CHEMBL428162 CHEMBL428648 CHEMBL439164 CHEMBL1200511 CHEMBL1200775 CHEMBL1201334 CHEMBL384931 CHEMBL269518 CHEMBL407123 CHEMBL262748 CHEMBL448249 CHEMBL1200671 CHEMBL413697 CHEMBL409015 CHEMBL438596 CHEMBL385887 CHEMBL424712 CHEMBL385077 CHEMBL407070 CHEMBL375006 CHEMBL413913
818 F -1 -1 -1 30.00 -
#   query=CHEMBL481528 num hits=17 minimum score=0.95 
#  Using CHEMBL481528 CHEMBL481117 CHEMBL481928 CHEMBL259771 CHEMBL481927 CHEMBL518943 CHEMBL520589 CHEMBL482120 CHEMBL499302 CHEMBL410437 CHEMBL479975 CHEMBL482119 CHEMBL480972 CHEMBL407148 CHEMBL493858 CHEMBL479588 CHEMBL523023
819 . 1 26 27 0.39 P(-N-C-C)(-N-C-C(-O-C)=O)(-c1:o:c(-c2:n:c(-N):s:c:2-C-C(-C)-C):c:c:1)=O
#   query=CHEMBL86322 num hits=6 minimum score=0.95 
#  Using CHEMBL86322 CHEMBL63818 CHEMBL10495 CHEMBL120644 CHEMBL262559 CHEMBL126114
820 . 1 23 25 0.70 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=CHEMBL405259 num hits=3 minimum score=0.97 
#  Using CHEMBL405259 CHEMBL429409 CHEMBL439608
821 . 1 16 17 0.12 O(-c1:n:c(-N):n:c2:n:c:n:c:2:1)-C-C(-C-C)=C
#   query=CHEMBL1688120 num hits=2 minimum score=0.98 
#  Using CHEMBL1688120 CHEMBL1688122
822 . 1 24 26 0.19 O(-C)-c1:c:c:c(-C=C-C(-N-N=c2:n:n:c:c3:c:c:c:c:c:3:2)=O):c:c:1
#   query=CHEMBL1372413 num hits=4 minimum score=0.96 
#  Using CHEMBL1372413 CHEMBL1520982 CHEMBL1301004 CHEMBL1424742
823 . 1 22 23 0.24 F-C(-F)(-F)-C1(-N-C(-c2:o:c:c:c:2)=O)-N-C(-N(-C-C-C)-C-1=O)=O
#   query=CHEMBL1552923 num hits=6 minimum score=0.95 
#  Using CHEMBL1552923 CHEMBL1886493 CHEMBL1608721 CHEMBL1357579 CHEMBL1876411 CHEMBL1512769
824 . 1 30 33 0.73 S(-c1:c2:c:c:c:c:c:2:n(-C-C(-N-C-c2:c:c:c:c:c:2)=O):c:1)(-C-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL1564134 num hits=6 minimum score=0.95 
#  Using CHEMBL1564134 CHEMBL1533524 CHEMBL1438946 CHEMBL1395115 CHEMBL1612569 CHEMBL1434307
825 . 1 27 29 0.51 S(-N-c1:c:c:c:c:c:1)(-c1:c:c:c2:n:c:c(-C(-N-C-C-C)=O):c(:c:2:c:1)=O)(=O)=O
## Total: 825/2631.3s (0.3/s) Complete: 780/1281.3s (0.6/s) Incomplete: 0/0.0s Fail: 45 Kill: 0
#   query=CHEMBL1315468 num hits=2 minimum score=0.95 
#  Using CHEMBL1315468 CHEMBL1904312
826 . 1 33 36 1.20 N1(-C-C-c2:c:c(-O-C):c(-O-C):c:c:2-C-1-C-O-c1:c:c:c:c:c:1)-C(-C-O-c1:c:c:c(-Cl):c:c:1)=O
#   query=CHEMBL599715 num hits=42 minimum score=0.95 
#  Using CHEMBL599715 CHEMBL1455592 CHEMBL1366792 CHEMBL1883929 CHEMBL1597162 CHEMBL1604734 CHEMBL1330756 CHEMBL1512616 CHEMBL1593793 CHEMBL1553355 CHEMBL1527968 CHEMBL590442 CHEMBL1406574 CHEMBL1603799 CHEMBL1709975 CHEMBL1352176 CHEMBL1357626 CHEMBL1365115 CHEMBL1403795 CHEMBL1597928 CHEMBL1500191 CHEMBL591836 CHEMBL1437081 CHEMBL1415604 CHEMBL1365477 CHEMBL1555383 CHEMBL1595761 CHEMBL1474296 CHEMBL1566200 CHEMBL1481896 CHEMBL1378735 CHEMBL1564928 CHEMBL1514267 CHEMBL1884715 CHEMBL1446739 CHEMBL1397579 CHEMBL1435869 CHEMBL1484743 CHEMBL1535883 CHEMBL1442433 CHEMBL1316183 CHEMBL1905952
827 . 1 19 21 0.43 S(-C-C)-C1-N2-C(-c3:c:c:c:c:c:3-N=1)=N-C(-C-C)-C-2=O
#   query=CHEMBL1470537 num hits=100 minimum score=0.97 
#  Using CHEMBL1321969 CHEMBL1470537 CHEMBL1549112 CHEMBL1536141 CHEMBL600921 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL1221933 CHEMBL1709839 CHEMBL1711419 CHEMBL1358491 CHEMBL1397503 CHEMBL1719562 CHEMBL1709135 CHEMBL1734480 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL268814 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL409046 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL413230 CHEMBL436898 CHEMBL437607 CHEMBL454044 CHEMBL468719 CHEMBL467872 CHEMBL1207498 CHEMBL524689 CHEMBL525264 CHEMBL1165669 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL438542 CHEMBL413404 CHEMBL414770 CHEMBL412044 CHEMBL508136 CHEMBL384588 CHEMBL386908 CHEMBL385985 CHEMBL268154 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL407604 CHEMBL415378 CHEMBL500136 CHEMBL413822 CHEMBL407705 CHEMBL386208 CHEMBL406224 CHEMBL406174 CHEMBL411198 CHEMBL415829 CHEMBL413217 CHEMBL411973
828 . 1 5 4 0.10 C(-C)(-C)-C-C
#   query=CHEMBL1446995 num hits=2 minimum score=0.97 
#  Using CHEMBL1446995 CHEMBL1526330
829 . 1 25 27 0.21 S(-N-c1:n:c:c:c:c:1)(-c1:c:c:c:c(-C(-N-c2:c:c:c:c:c:2)=O):c:1)(=O)=O
#   query=CHEMBL1573746 num hits=2 minimum score=0.99 
#  Using CHEMBL1573746 CHEMBL1431747
830 . 1 20 22 0.27 O(-c1:c:c:c2:n:c3:c(-N-C-C-O):n:c:n:c:3:c:2:c:1)-C-C
#   query=CHEMBL41407 num hits=45 minimum score=0.95 
#  Using CHEMBL41407 CHEMBL441606 CHEMBL6259 CHEMBL41596 CHEMBL28781 CHEMBL283229 CHEMBL542157 CHEMBL27682 CHEMBL42981 CHEMBL29334 CHEMBL31244 CHEMBL38394 CHEMBL409047 CHEMBL32347 CHEMBL288707 CHEMBL41933 CHEMBL117073 CHEMBL279854 CHEMBL15112 CHEMBL28932 CHEMBL31507 CHEMBL15017 CHEMBL31969 CHEMBL15384 CHEMBL14979 CHEMBL185632 CHEMBL101950 CHEMBL41198 CHEMBL413971 CHEMBL15339 CHEMBL38399 CHEMBL418984 CHEMBL290642 CHEMBL102563 CHEMBL100594 CHEMBL101048 CHEMBL98794 CHEMBL39249 CHEMBL348113 CHEMBL38136 CHEMBL360807 CHEMBL545567 CHEMBL39059 CHEMBL35504 CHEMBL133546
831 . 1 26 28 2.68 F-c1:c:c2:c(:c(-C(-O)=O):c:n(-c3:c:c:c:c:c:3):c:2:c:c:1-N(-C-C)-C-C)=O
#   query=CHEMBL300690 num hits=2 minimum score=0.95 
#  Using CHEMBL300690 CHEMBL50581
832 . 1 25 28 0.80 O(-c1:n:n2:c(-c3:c:c:c:c:c:3):n:n:c:2:c2:c:c:c:c:c:2:1)-C-c(:c):c:c
#   query=CHEMBL195972 num hits=3 minimum score=0.96 
#  Using CHEMBL195972 CHEMBL232606 CHEMBL196347
833 . 1 27 30 4.32 F-c1:c:c:c(-n2:n:c:c3-C-C(-C)(-C-C(-O)-c4:s:c:c:c:4)-C(-C-C)=C-c:2:3):c:c:1
#   query=CHEMBL516018 num hits=7 minimum score=0.95 
#  Using CHEMBL516018 CHEMBL512363 CHEMBL470516 CHEMBL472623 CHEMBL470741 CHEMBL470698 CHEMBL472622
834 . 1 25 29 4.42 N1-c2:c3:c:c:c:c:c:3:c:c:c:2-C(-c2:c:c:c:c:c:2)-C2-C(-C-C-C-C-1=2)=O
#   query=CHEMBL1081013 num hits=2 minimum score=0.96 
#  Using CHEMBL1081013 CHEMBL1081403
835 . 1 36 40 7.08 Cl-c1:c:c:c(-O-C):c(-N-C(-N-c2:c:c:c:c(-c3:n:c(-N-C-c4:c:c:n:c:c:4):c4:n:c:c:n:4:c:3):c:2)=O):c:1
#   query=CHEMBL1466412 num hits=7 minimum score=0.96 
#  Using CHEMBL1466412 CHEMBL1507582 CHEMBL1467972 CHEMBL1704258 CHEMBL1332381 CHEMBL1343709 CHEMBL1430010
836 . 1 18 19 0.13 s1:c2:n:c:n(-C-C(-N-C-C)=O):c(:c:2:c(-C):c:1-C)=O
#   query=CHEMBL1600616 num hits=5 minimum score=0.95 
#  Using CHEMBL1600616 CHEMBL1530540 CHEMBL1592528 CHEMBL1434909 CHEMBL1435736
837 . 1 31 34 0.67 N1(-C-C-C2-C-C-C-C-C=2)-C(-C-C(-N-c2:c:c:c:c:c:2)=O)-C(-N(-c2:c:c:c:c:c:2)-C-1=O)=O
#   query=CHEMBL239479 num hits=7 minimum score=0.95 
#  Using CHEMBL239479 CHEMBL396395 CHEMBL239253 CHEMBL398042 CHEMBL394757 CHEMBL239481 CHEMBL394709
838 . 1 24 26 0.41 O=C(-N-c1:c:c:c:c:c:1)-c1:c:c(-S-c2:n:c:c:n:2-C):c(-F):c:c:1-N
#   query=CHEMBL119220 num hits=3 minimum score=0.97 
#  Using CHEMBL117560 CHEMBL119220 CHEMBL287264
839 . 1 29 32 0.93 n1(-C-C-C-C):n:c(-c2:c:c:c:c:c:2):c(-c2:c:c:c:c:c:2):c(-c2:c:c:c:c:c:2):c:1=O
#   query=CHEMBL428970 num hits=10 minimum score=0.95 
#  Using CHEMBL428970 CHEMBL409319 CHEMBL411121 CHEMBL261545 CHEMBL409861 CHEMBL409664 CHEMBL410887 CHEMBL261498 CHEMBL261350 CHEMBL263644
840 . 1 34 38 8.91 O=C1-N-C(-c2:c:c:c(-N-c3:c:c:c:c:c:3):c:c:2-C-1=C-N-c1:c:c:c(-C-N2-C-C-C-C-C-2):c:c:1)=O
#   query=CHEMBL9979 num hits=3 minimum score=0.97 
#  Using CHEMBL9979 CHEMBL10048 CHEMBL25357
841 . 1 16 18 0.28 O-c1:c:c:c:c2-C-C-C3-N(-C-C)-C-C-C-3-c:2:1
#   query=CHEMBL1373350 num hits=3 minimum score=0.97 
#  Using CHEMBL1373350 CHEMBL1429519 CHEMBL1720605
842 . 1 27 30 0.96 S(-N1-c2:c:c:c:c:c:2-N-C(-C-1)=O)(-c1:c:c(-c2:o:n:c(-C):c:2):c:c:c:1-C)(=O)=O
#   query=CHEMBL119738 num hits=2 minimum score=0.98 
#  Using CHEMBL119738 CHEMBL119598
843 . 1 19 21 0.19 N(-C)(-C)-c1:n:c:n:c2:n:1:c:n:c:2-C-c1:c:c:c:c:c:1
#   query=CHEMBL1734958 num hits=8 minimum score=0.95 
#  Using CHEMBL1734958 CHEMBL1419113 CHEMBL1572021 CHEMBL1703822 CHEMBL1596566 CHEMBL1879432 CHEMBL1488367 CHEMBL1794252
844 . 1 20 21 0.21 s1:c:c:c2:n(-C-C(-N-C-C)=O):c(:n(-C-C-C):c(:c:1:2)=O)=O
#   query=CHEMBL1205550 num hits=2 minimum score=1.00 
#  Using CHEMBL112411 CHEMBL1205550
845 . 1 43 48 24.93 n1:c2:c:c:c:c:c:2:n:c:c:1-C-O-c1:c:c:c(-C(-C)(-c2:c:c:c(-O-C-c3:n:c4:c:c:c:c:c:4:n:c:3):c:c:2)-C-C-C(-O)=O):c:c:1
#   query=CHEMBL1552553 num hits=2 minimum score=0.97 
#  Using CHEMBL1552553 CHEMBL1549014
846 . 1 20 21 0.05 O-N(-c1:n:n(-C-C(-N-C-c2:c:c:c:c:c:2)=O):c(-C):c:1)=O
#   query=CHEMBL237947 num hits=2 minimum score=0.99 
#  Using CHEMBL237947 CHEMBL237712
847 . 1 38 40 2.90 N1(-C-C-C-C-1-C(-N-C1-O-C(-C(-N)=O)-C(-O)-C(-O)-C-1-O)=O)-C(-C(-N-C(-C(-N-C=O)-C-C)=O)-C-c1:n:c:n:c:1)=O
#   query=CHEMBL1333973 num hits=5 minimum score=0.95 
#  Using CHEMBL1333973 CHEMBL1552502 CHEMBL1884913 CHEMBL1868017 CHEMBL1552193
848 . 1 26 27 0.23 N(-c1:c(:n:c(:n(-C-c2:c:c:c:c:c:2):c:1-N)=O)=O)(-C-C)-C(-C-O-C(-C)=O)=O
#   query=CHEMBL141736 num hits=66 minimum score=0.95 
#  Using CHEMBL141736 CHEMBL342810 CHEMBL342658 CHEMBL344934 CHEMBL136045 CHEMBL336668 CHEMBL139221 CHEMBL1202233 CHEMBL33495 CHEMBL1871045 CHEMBL1367201 CHEMBL138903 CHEMBL1868060 CHEMBL1418819 CHEMBL343951 CHEMBL342946 CHEMBL344487 CHEMBL137837 CHEMBL140076 CHEMBL138585 CHEMBL342701 CHEMBL501756 CHEMBL138617 CHEMBL139677 CHEMBL1876073 CHEMBL1583252 CHEMBL343796 CHEMBL501860 CHEMBL424286 CHEMBL1741991 CHEMBL1741637 CHEMBL343357 CHEMBL1516426 CHEMBL508603 CHEMBL1876785 CHEMBL231056 CHEMBL324318 CHEMBL607227 CHEMBL330891 CHEMBL1184214 CHEMBL395960 CHEMBL1199299 CHEMBL1184097 CHEMBL230952 CHEMBL244561 CHEMBL314491 CHEMBL333557 CHEMBL395727 CHEMBL434052 CHEMBL607221 CHEMBL1184072 CHEMBL1185116 CHEMBL607217 CHEMBL450733 CHEMBL388212 CHEMBL312920 CHEMBL607226 CHEMBL607222 CHEMBL607216 CHEMBL1198982 CHEMBL1182327 CHEMBL388046 CHEMBL607224 CHEMBL440073 CHEMBL1185187 CHEMBL1185293
849 F -1 -1 -1 30.00 -
#   query=CHEMBL1271424 num hits=2 minimum score=1.00 
#  Using CHEMBL1271424 CHEMBL1269998
850 . 1 23 28 12.71 O1-C23-C-C-C-C4-C5-C-O-C6-C=C(-C-O)-C(-O)(-C-4-3-C-6-5)-C-2-O-C-1(-C)-C
## Total: 850/2736.3s (0.3/s) Complete: 804/1356.3s (0.6/s) Incomplete: 0/0.0s Fail: 46 Kill: 0
#   query=CHEMBL295745 num hits=2 minimum score=0.95 
#  Using CHEMBL295745 CHEMBL48046
851 . 1 34 36 0.47 O(-C)-C(-C(-C-c1:c:c:c:c(-C(-N)=N):c:1)-C(-N-C(-c1:c:c:c(-c2:c:c:c:c(-C-N):c:2):c:c:1)=O)-C)=O
#   query=CHEMBL243327 num hits=3 minimum score=0.97 
#  Using CHEMBL243327 CHEMBL388710 CHEMBL446711
852 . 1 15 15 0.01 O=C(-c1:c:c:c(-C):c:c:1)-C-S-C(-S-C)=S
#   query=CHEMBL1352137 num hits=3 minimum score=0.96 
#  Using CHEMBL1352137 CHEMBL1532405 CHEMBL1458993
853 . 1 29 33 11.30 O-c1:c:c:c2-C3-C-C-C4(-C)-C(-C-C-C-4-C-3-C-C-c:2:c:1)=N-N=C-c1:c:n:n(-C):c:1-C
#   query=CHEMBL1525320 num hits=2 minimum score=0.98 
#  Using CHEMBL1525320 CHEMBL1340705
854 . 1 24 27 0.68 O1-C-C(-N(-C(-c2:n(-C):c3:n:c4:n(:c:c:c:c:4):c(:c:3:c:2)=O)=O)-C-1)(-C)-C
#   query=CHEMBL604073 num hits=2 minimum score=0.95 
#  Using CHEMBL604073 CHEMBL603842
855 . 1 25 29 1.76 O=C1-c2:c:c:c:c:c:2-C(-c2:c:c:c3:n:c(-c4:c:c:c:c:c:4):n:c:3:c-1:2)=O
#   query=CHEMBL1360906 num hits=7 minimum score=0.95 
#  Using CHEMBL1360906 CHEMBL1875502 CHEMBL1851847 CHEMBL1906757 CHEMBL1563469 CHEMBL1713763 CHEMBL1705735
856 . 1 29 33 8.29 O=C1-N(-c2:c(-N3-C-c4:c:c:c:c:c:4-C-C-3):n:c:n:c:2-N-C-1-C)-C-c1:c:c:c:c:c:1
#   query=CHEMBL368319 num hits=78 minimum score=0.95 
#  Using CHEMBL368319 CHEMBL171077 CHEMBL123545 CHEMBL172043 CHEMBL556360 CHEMBL387837 CHEMBL171343 CHEMBL15532 CHEMBL390003 CHEMBL418169 CHEMBL559219 CHEMBL1276635 CHEMBL230600 CHEMBL278184 CHEMBL275395 CHEMBL395556 CHEMBL141666 CHEMBL390855 CHEMBL15465 CHEMBL15357 CHEMBL148724 CHEMBL15028 CHEMBL142913 CHEMBL388043 CHEMBL15738 CHEMBL343113 CHEMBL347723 CHEMBL177163 CHEMBL230914 CHEMBL14990 CHEMBL595361 CHEMBL596243 CHEMBL147070 CHEMBL358001 CHEMBL142286 CHEMBL426762 CHEMBL15541 CHEMBL178480 CHEMBL1200735 CHEMBL305592 CHEMBL230915 CHEMBL497751 CHEMBL410535 CHEMBL496502 CHEMBL149041 CHEMBL539794 CHEMBL15171 CHEMBL141514 CHEMBL331987 CHEMBL72139 CHEMBL607428 CHEMBL1778384 CHEMBL553988 CHEMBL15129 CHEMBL258788 CHEMBL1778385 CHEMBL1210954 CHEMBL103030 CHEMBL1212948 CHEMBL428359 CHEMBL102882 CHEMBL19412 CHEMBL61472 CHEMBL95297 CHEMBL495453 CHEMBL31 CHEMBL102706 CHEMBL58959 CHEMBL15224 CHEMBL495214 CHEMBL138046 CHEMBL553777 CHEMBL15426 CHEMBL1778376 CHEMBL1778377 CHEMBL108828 CHEMBL105721 CHEMBL15170
857 . 1 23 24 2.65 F-c1:c:c2:c(:c(-C(-O)=O):c:n(-C-C):c:2:c(-O-C):c:1-N(-C)-C-C)=O
#   query=CHEMBL496109 num hits=3 minimum score=0.95 
#  Using CHEMBL496109 CHEMBL223359 CHEMBL376014
858 . 1 21 22 0.37 N-C1-C(-O)-C(-O)-C(-O-C-1-O-C1-C(-O)-C(-O)-C(-N)-C-C-1-N)-C
#   query=CHEMBL1542788 num hits=6 minimum score=0.95 
#  Using CHEMBL1542788 CHEMBL1729780 CHEMBL1503891 CHEMBL1424234 CHEMBL1709652 CHEMBL1471992
859 . 1 31 34 1.30 S(-N1-C-C-C(-C(-N-c2:n:c:c:c:c:2)=O)-C-C-1)(-c1:c:c:c2-N(-C(-C)=O)-C(-C)-C-c:2:c:1)(=O)=O
#   query=CHEMBL251902 num hits=9 minimum score=0.95 
#  Using CHEMBL251902 CHEMBL182306 CHEMBL183995 CHEMBL250456 CHEMBL187092 CHEMBL187245 CHEMBL365658 CHEMBL249839 CHEMBL183474
860 . 1 29 31 0.54 S(-N1-C-C-C-C(-O)(-C)-C-1-C(-N-O)=O)(-c1:c:c:c(-O-C-c2:c:c:c:c:c:2):c:c:1)(=O)=O
#   query=CHEMBL224423 num hits=3 minimum score=0.97 
#  Using CHEMBL224423 CHEMBL223875 CHEMBL224714
861 . 1 32 34 0.52 Cl-c1:c:c:c:c:c:1-c1:o:c2:c(-N-C(-C(-N-C(-O-C(-C)(-C)-C)=O)-C)=O):c:c:c(-O):c:2:c(:c:1)=O
#   query=CHEMBL1370235 num hits=2 minimum score=0.96 
#  Using CHEMBL1370235 CHEMBL1332290
862 . 1 22 24 0.24 s1:c:c:c:c:1-C(-N-c1:c:c:c2-C(-N(-C-C-C)-C(-c:2:c:1)=O)=O)=O
#   query=CHEMBL348300 num hits=2 minimum score=0.96 
#  Using CHEMBL348300 CHEMBL160273
863 . 1 40 42 0.36 S(-C-C(-C(-N-C(-C(-N-C(-O-C-c1:c:c:c:c:c:1)=O)-C-c1:c:c:c:c:c:1)=O)-C-c1:c:c:c:c:c:1)=O)-C-C(-O-C-C)=O
#   query=CHEMBL240933 num hits=6 minimum score=0.96 
#  Using CHEMBL240933 CHEMBL567537 CHEMBL73502 CHEMBL1323833 CHEMBL1242996 CHEMBL1627076
864 . 1 19 20 0.29 n1(-C(-O-C(-C)-C-O)-C-O):c:n:c2:c(:n:c(-N):n:c:1:2)=O
#   query=CHEMBL338228 num hits=6 minimum score=0.97 
#  Using CHEMBL338228 CHEMBL128376 CHEMBL128231 CHEMBL127330 CHEMBL338005 CHEMBL129376
865 . 1 32 35 1.57 Cl-c1:c:c(-S):c(-S(-N-c2:n:n:c:n:2-c2:c:c:c:c:c:2)(=O)=O):c:c:1-C(-N-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1901876 num hits=20 minimum score=0.95 
#  Using CHEMBL1901876 CHEMBL1468997 CHEMBL1708904 CHEMBL1888645 CHEMBL1442528 CHEMBL1872553 CHEMBL1487796 CHEMBL1501335 CHEMBL1897607 CHEMBL1334285 CHEMBL1881451 CHEMBL1302247 CHEMBL1705109 CHEMBL1342009 CHEMBL1369538 CHEMBL1423988 CHEMBL1707769 CHEMBL1574384 CHEMBL1876138 CHEMBL1734704
866 . 1 22 24 0.37 S1(-C-C2-N(-c3:c:c:c:c:c:3)-C(-S-C-2-C-1)=N-C(-C-C-C)=O)(=O)=O
#   query=CHEMBL1451488 num hits=3 minimum score=0.95 
#  Using CHEMBL1451488 CHEMBL1490067 CHEMBL1476592
867 . 1 24 26 0.23 S(-c1:n:c:c(-C-O):n:1-C-c1:c:c:c(-O-C):c:c:1)-C-c1:c:c:c:c:c:1
#   query=CHEMBL402877 num hits=12 minimum score=0.96 
#  Using CHEMBL402877 CHEMBL405161 CHEMBL414732 CHEMBL413886 CHEMBL414090 CHEMBL216461 CHEMBL407555 CHEMBL265135 CHEMBL385082 CHEMBL405038 CHEMBL406824 CHEMBL450284
868 F -1 -1 -1 30.00 -
#   query=CHEMBL1213650 num hits=2 minimum score=0.97 
#  Using CHEMBL1213650 CHEMBL1213646
869 F -1 -1 -1 30.00 -
#   query=CHEMBL1077834 num hits=13 minimum score=0.97 
#  Using CHEMBL1077923 CHEMBL1077834 CHEMBL511027 CHEMBL1689259 CHEMBL1077833 CHEMBL449150 CHEMBL393292 CHEMBL555012 CHEMBL1689260 CHEMBL1689257 CHEMBL469152 CHEMBL450497 CHEMBL1689258
870 . 1 25 25 0.38 O(-C(-C-O)-C-O-C(-C=C-c1:c:c:c(-O):c(-O):c:1)=O)-C(-O-C)-C(-O)-C-O
#   query=CHEMBL362463 num hits=3 minimum score=0.99 
#  Using CHEMBL362463 CHEMBL363915 CHEMBL184059
871 . 1 26 29 0.59 O(-c1:c:c:c(-c2:n:c3:c:c:c(-N4-C-C-N(-C)-C-C-4):c:c:3:n:2):c:c:1)-C-C-C
#   query=CHEMBL525549 num hits=6 minimum score=0.96 
#  Using CHEMBL525549 CHEMBL497984 CHEMBL525548 CHEMBL495709 CHEMBL498180 CHEMBL497365
872 . 1 23 25 0.33 O-C-C(-N-c1:n:n2:c(-c3:c:c:c(-C):c:c:3):c:n:c:2:c:c:1)-C(-C)-C
#   query=CHEMBL1796580 num hits=6 minimum score=0.97 
#  Using CHEMBL1796580 CHEMBL1796573 CHEMBL1796579 CHEMBL1796572 CHEMBL1796577 CHEMBL1796576
873 . 1 30 32 1.63 Cl-c1:c:c:c(-c2:c:c(-c3:s:c:c:c:3):n:c(-O-C(-O-C-C-O)-C(-O)-C-O):c:2-C#N):c:c:1
#   query=CHEMBL1860031 num hits=2 minimum score=0.95 
#  Using CHEMBL1860031 CHEMBL1860839
874 . 1 24 26 0.25 O-N=C(-N-C-c1:o:c:c:c:1)-c1:c:c:c(-C):n:c:1-O-c1:c:c:c:n:c:1
#   query=CHEMBL219861 num hits=100 minimum score=0.96 
#  Using CHEMBL219861 CHEMBL384536 CHEMBL218573 CHEMBL204476 CHEMBL205742 CHEMBL373974 CHEMBL205807 CHEMBL218468 CHEMBL375166 CHEMBL207100 CHEMBL205092 CHEMBL208487 CHEMBL218987 CHEMBL439871 CHEMBL441550 CHEMBL205465 CHEMBL383669 CHEMBL380673 CHEMBL218628 CHEMBL1221551 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL394317 CHEMBL394318 CHEMBL240194 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL268814 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL409046 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL413230 CHEMBL436898 CHEMBL437607 CHEMBL454044 CHEMBL468719 CHEMBL467872 CHEMBL1207498 CHEMBL524689 CHEMBL525264 CHEMBL1165669 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL438542 CHEMBL413404 CHEMBL414770 CHEMBL412044 CHEMBL508136 CHEMBL384588 CHEMBL386908 CHEMBL385985 CHEMBL268154 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL407604 CHEMBL415378
875 . 1 5 4 0.08 c(-C)(:c):c:c
## Total: 875/2830.5s (0.3/s) Complete: 827/1390.5s (0.6/s) Incomplete: 0/0.0s Fail: 48 Kill: 0
#   query=CHEMBL237913 num hits=3 minimum score=0.97 
#  Using CHEMBL237913 CHEMBL237914 CHEMBL392619
876 . 1 20 20 0.05 n1(-C):n:c:c(-C=C(-C(-O-C-C)=O)-C(-O-C-C)=O):c:c:1=O
#   query=CHEMBL543132 num hits=3 minimum score=0.97 
#  Using CHEMBL543132 CHEMBL555079 CHEMBL539019
877 . 1 22 23 0.20 N(-O)(-c1:c:c2:n:c(-O):c(-O):n:c:2:c(-C-N-C(-C)-C(-O)=O):c:1)=O
#   query=CHEMBL1563315 num hits=4 minimum score=0.95 
#  Using CHEMBL1563315 CHEMBL1309558 CHEMBL1901185 CHEMBL1556361
878 . 1 19 19 0.04 N(-C-C-C)-C(-c1:c(-C):c(-C(-O-C-C)=O):n(-C):c:1-C)=O
#   query=CHEMBL1612039 num hits=15 minimum score=0.95 
#  Using CHEMBL1612039 CHEMBL1434252 CHEMBL1519171 CHEMBL1394177 CHEMBL1394913 CHEMBL1602286 CHEMBL1479983 CHEMBL1326214 CHEMBL1394208 CHEMBL1356495 CHEMBL1405096 CHEMBL1316326 CHEMBL1435073 CHEMBL1317183 CHEMBL1316298
879 . 1 24 27 0.72 s1:c2:n:n:n(-C-C(-N-c3:c:c:c:c:c:3)=O):c(:c:2:c2-C-C-C-C-c:1:2)=O
#   query=CHEMBL297571 num hits=100 minimum score=0.96 
#  Using CHEMBL297571 CHEMBL45938 CHEMBL50015 CHEMBL416090 CHEMBL47779 CHEMBL416100 CHEMBL46610 CHEMBL47307 CHEMBL295011 CHEMBL48248 CHEMBL47719 CHEMBL295382 CHEMBL297474 CHEMBL297503 CHEMBL50543 CHEMBL417718 CHEMBL416270 CHEMBL48495 CHEMBL47580 CHEMBL45486 CHEMBL47118 CHEMBL296489 CHEMBL46247 CHEMBL45470 CHEMBL45955 CHEMBL48284 CHEMBL49224 CHEMBL49834 CHEMBL295873 CHEMBL46319 CHEMBL45813 CHEMBL295105 CHEMBL296278 CHEMBL295862 CHEMBL297097 CHEMBL297157 CHEMBL46356 CHEMBL300887 CHEMBL417538 CHEMBL545845 CHEMBL47851 CHEMBL296940 CHEMBL46283 CHEMBL299604 CHEMBL1195243 CHEMBL608550 CHEMBL268814 CHEMBL409046 CHEMBL413230 CHEMBL524689 CHEMBL508136 CHEMBL385985 CHEMBL500136 CHEMBL411973 CHEMBL1288711 CHEMBL1185421 CHEMBL153664 CHEMBL265312 CHEMBL384108 CHEMBL436308 CHEMBL449226 CHEMBL508944 CHEMBL510266 CHEMBL525573 CHEMBL526532 CHEMBL538135 CHEMBL553869 CHEMBL1187864 CHEMBL1187447 CHEMBL449190 CHEMBL454043 CHEMBL413675 CHEMBL1185881 CHEMBL505688 CHEMBL502900 CHEMBL299922 CHEMBL455251 CHEMBL505964 CHEMBL502757 CHEMBL504496 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490
880 . 1 5 4 0.12 c(-C)(:c):c-C
#   query=CHEMBL1526621 num hits=2 minimum score=0.97 
#  Using CHEMBL1526621 CHEMBL1302392
881 . 1 18 20 0.17 o1:c:c:c:c:1-C-N-c1:n:c:n:c2:c:c(-Cl):c:c:c:2:1
#   query=CHEMBL1596439 num hits=3 minimum score=0.97 
#  Using CHEMBL1596439 CHEMBL1578395 CHEMBL1867918
882 . 1 27 29 0.27 S(-N1-C-C-N(-C)-C-C-1)(-c1:c:c:c(-N-C(-c2:c:c:c:c:c:2-O-C)=O):c:c:1)(=O)=O
#   query=CHEMBL558873 num hits=8 minimum score=0.95 
#  Using CHEMBL558873 CHEMBL564408 CHEMBL224745 CHEMBL489337 CHEMBL1221975 CHEMBL574900 CHEMBL575109 CHEMBL1172893
883 . 1 20 23 1.85 N12-C-c3:c:c(-O-C):c(-O):c:c:3-C3-C(-O)-C-C=C(-C-C-2)-C-1-3
#   query=CHEMBL270874 num hits=2 minimum score=0.96 
#  Using CHEMBL270874 CHEMBL403913
884 . 1 24 26 0.17 s1:c:c(-C-C(-N-c2:c:c:c:c:c:2)=O):n(-C):c:1=N-c1:c:c:c:c(-Br):c:1
#   query=CHEMBL1092024 num hits=4 minimum score=0.97 
#  Using CHEMBL1092024 CHEMBL367925 CHEMBL373581 CHEMBL269738
885 . 1 50 51 1.02 N(-C-c1:c:c:c:c:c:1)(-C-C(-O)-C(-N-C(-C(-N-C(-O-C(-C)(-C)-C)=O)-C)=O)-C-c1:c:c:c:c:c:1)-C(-N-C(-C-C-C)-C(-N-C(-C(-C)-C)-C(-O-C)=O)=O)=O
#   query=CHEMBL1702921 num hits=20 minimum score=0.95 
#  Using CHEMBL1702921 CHEMBL1720090 CHEMBL1720089 CHEMBL1489671 CHEMBL1714042 CHEMBL1721987 CHEMBL1439583 CHEMBL1706911 CHEMBL1703169 CHEMBL1562628 CHEMBL1609968 CHEMBL1904735 CHEMBL1586368 CHEMBL1518424 CHEMBL1707800 CHEMBL1405469 CHEMBL1430059 CHEMBL1704712 CHEMBL1523981 CHEMBL1457602
886 . 1 25 28 2.42 O=C(-N-C-C)-C1-C-C-C-N(-c2:n:c:n:c3:n4-C-C-C-C-C-c:4:n:c:3:2)-C-1
#   query=CHEMBL1083474 num hits=5 minimum score=0.96 
#  Using CHEMBL1083474 CHEMBL1651188 CHEMBL1084333 CHEMBL1086571 CHEMBL1651195
887 . 1 28 32 3.25 S1-C-C-C(-O)-C2-C-N(-c3:c:c:c4:c(:c(-C(-O)=O):c:n(-C5-C-C-5):c:4:c:3)=O)-C-C-C-1=2
#   query=CHEMBL323295 num hits=5 minimum score=0.96 
#  Using CHEMBL323295 CHEMBL104415 CHEMBL108073 CHEMBL321635 CHEMBL107175
888 . 1 22 24 0.23 s1:c2:c:c(-c3:c:c:c:c:c:3):o:c(:c:2:c(-N):c:1-C(-O-C-C)=O)=O
#   query=CHEMBL1585147 num hits=2 minimum score=0.96 
#  Using CHEMBL1585147 CHEMBL1720321
889 . 1 32 35 0.59 S(-N-C-C-C-N1-C-C-N(-c2:c:c:c:c:c:2)-C-C-1)(-c1:c:c(-c2:o:n:c(-C):c:2):c:c:c:1-C)(=O)=O
#   query=CHEMBL470370 num hits=2 minimum score=0.99 
#  Using CHEMBL470370 CHEMBL471411
890 . 1 22 24 0.26 O=C(-N-c1:s:c:c(-c2:c:c:c(-C):c:c:2-C):n:1)-c1:c:c:c:c:c:1
#   query=CHEMBL1215811 num hits=39 minimum score=0.95 
#  Using CHEMBL1215811 CHEMBL1215810 CHEMBL1215814 CHEMBL1215817 CHEMBL1215813 CHEMBL1215818 CHEMBL1215816 CHEMBL1253438 CHEMBL1240722 CHEMBL1096657 CHEMBL1215812 CHEMBL426153 CHEMBL1253433 CHEMBL1773364 CHEMBL428488 CHEMBL441578 CHEMBL412095 CHEMBL441572 CHEMBL429151 CHEMBL269273 CHEMBL269054 CHEMBL1253443 CHEMBL1253424 CHEMBL428466 CHEMBL411352 CHEMBL407790 CHEMBL269071 CHEMBL1867275 CHEMBL1253392 CHEMBL215217 CHEMBL1253184 CHEMBL1253410 CHEMBL1097979 CHEMBL1253432 CHEMBL1253455 CHEMBL1253465 CHEMBL1253402 CHEMBL1253429 CHEMBL1098645
891 F -1 -1 -1 30.00 -
#   query=CHEMBL1493387 num hits=4 minimum score=0.95 
#  Using CHEMBL1493387 CHEMBL1609171 CHEMBL1434246 CHEMBL1365433
892 . 1 27 31 1.34 o1:c2:c:c:c:c:c:2:c:c:1-C(-N-c1:c:c:c2:n:n(-c3:c:c:c:c:c:3):n:c:2:c:1)=O
#   query=CHEMBL521299 num hits=9 minimum score=0.95 
#  Using CHEMBL521299 CHEMBL484299 CHEMBL16488 CHEMBL484497 CHEMBL387870 CHEMBL211713 CHEMBL209943 CHEMBL502005 CHEMBL211183
893 . 1 28 31 3.31 O=C(-N-c1:n:c2:c:c:c:c:c:2:n2:c(:n(-c3:c:c:c:c:c:3):n:c:2:1)=O)-c(:c:c):c:c
#   query=CHEMBL146502 num hits=2 minimum score=0.97 
#  Using CHEMBL146502 CHEMBL146131
894 . 1 33 37 1.40 N1(-C-C-C-c2:c3:c:c(-n4:c:n:n:c:4):c:c:c:3:n:c:2)-C-C-C(-N-C(-C)-C-c2:c:c:c:c:c:2)-C-C-1
#   query=CHEMBL473151 num hits=16 minimum score=0.96 
#  Using CHEMBL473151 CHEMBL511072 CHEMBL516034 CHEMBL453395 CHEMBL472753 CHEMBL473149 CHEMBL473148 CHEMBL517280 CHEMBL453394 CHEMBL516185 CHEMBL515443 CHEMBL517579 CHEMBL518651 CHEMBL461171 CHEMBL472956 CHEMBL461812
895 . 1 32 36 14.20 N(-O)(-c1:c:c2:c:c(-C(-O)(-c3:c:c:c:c:c:3)-c3:n(-C):c:n:c:3):o:c:2:c(-c2:c:c:c:c:c:2):c:1)=O
#   query=CHEMBL97411 num hits=72 minimum score=0.95 
#  Using CHEMBL97411 CHEMBL330194 CHEMBL100092 CHEMBL99199 CHEMBL97179 CHEMBL99933 CHEMBL1095500 CHEMBL95479 CHEMBL328864 CHEMBL318410 CHEMBL95643 CHEMBL329052 CHEMBL277146 CHEMBL100091 CHEMBL73572 CHEMBL95989 CHEMBL1765572 CHEMBL277765 CHEMBL189171 CHEMBL18913 CHEMBL1722456 CHEMBL1095502 CHEMBL1095501 CHEMBL97040 CHEMBL95988 CHEMBL275372 CHEMBL318053 CHEMBL1715018 CHEMBL1779152 CHEMBL265297 CHEMBL1200864 CHEMBL6 CHEMBL47057 CHEMBL18738 CHEMBL1785047 CHEMBL1823687 CHEMBL1785051 CHEMBL1784941 CHEMBL47836 CHEMBL1689430 CHEMBL417723 CHEMBL1765570 CHEMBL1785049 CHEMBL19673 CHEMBL19517 CHEMBL264129 CHEMBL280008 CHEMBL282683 CHEMBL1765571 CHEMBL121356 CHEMBL276331 CHEMBL433160 CHEMBL72324 CHEMBL466447 CHEMBL307210 CHEMBL319825 CHEMBL1785050 CHEMBL1256943 CHEMBL1378145 CHEMBL1785046 CHEMBL800 CHEMBL330200 CHEMBL1784940 CHEMBL179587 CHEMBL440228 CHEMBL1094722 CHEMBL48119 CHEMBL448156 CHEMBL1785048 CHEMBL316866 CHEMBL347280 CHEMBL318881
896 . 1 23 25 0.77 n1(-C(-c2:c:c:c:c:c:2)=O):c2:c:c:c(-O):c:c:2:c(-C-C(-O)=O):c:1-C
#   query=CHEMBL1309925 num hits=3 minimum score=0.99 
#  Using CHEMBL1309925 CHEMBL1374821 CHEMBL1470057
897 . 1 19 21 0.17 S1(-c2:s:c:c:c:2-C(-C-C-1)=N-N-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL1390099 num hits=2 minimum score=0.96 
#  Using CHEMBL1390099 CHEMBL1325365
898 . 1 23 24 0.09 S(-C-c1:c:c:c:c:c:1)-C-C(-N-c1:c:c(-N(-O)=O):c:c:c:1-O-C)=O
#   query=CHEMBL1310898 num hits=3 minimum score=0.99 
#  Using CHEMBL1310898 CHEMBL1504238 CHEMBL1454156
899 . 1 28 31 0.66 F-c1:c:c:c:c:c:1-N1-C-C-N(-C2-C-C(-N(-c3:c:c:c(-O-C):c:c:3)-C-2=O)=O)-C-C-1
#   query=CHEMBL411968 num hits=47 minimum score=0.95 
#  Using CHEMBL411968 CHEMBL414550 CHEMBL409014 CHEMBL413697 CHEMBL413912 CHEMBL385077 CHEMBL407070 CHEMBL403509 CHEMBL436874 CHEMBL265775 CHEMBL385043 CHEMBL414104 CHEMBL412770 CHEMBL442806 CHEMBL216845 CHEMBL437771 CHEMBL266358 CHEMBL428546 CHEMBL413226 CHEMBL414920 CHEMBL415111 CHEMBL441563 CHEMBL351416 CHEMBL438596 CHEMBL274682 CHEMBL435457 CHEMBL266314 CHEMBL274939 CHEMBL385468 CHEMBL264471 CHEMBL262535 CHEMBL428162 CHEMBL428648 CHEMBL439164 CHEMBL217003 CHEMBL437788 CHEMBL406334 CHEMBL407784 CHEMBL264511 CHEMBL405433 CHEMBL262748 CHEMBL414365 CHEMBL384931 CHEMBL269518 CHEMBL1834391 CHEMBL405239 CHEMBL1834393
900 F -1 -1 -1 30.00 -
## Total: 900/2923.8s (0.3/s) Complete: 850/1423.8s (0.6/s) Incomplete: 0/0.0s Fail: 50 Kill: 0
#   query=CHEMBL340121 num hits=2 minimum score=0.96 
#  Using CHEMBL340121 CHEMBL125780
901 . 1 23 25 0.26 n1:c2:c:c(-C):c:c:c:2:o:c:1-C=C-C=C-c1:c:c:c(-O):c(-O-C):c:1
#   query=CHEMBL314148 num hits=15 minimum score=0.95 
#  Using CHEMBL314148 CHEMBL403143 CHEMBL255256 CHEMBL256973 CHEMBL428322 CHEMBL316006 CHEMBL415137 CHEMBL86491 CHEMBL414304 CHEMBL256095 CHEMBL404085 CHEMBL257765 CHEMBL256305 CHEMBL414335 CHEMBL276001
902 F -1 -1 -1 30.00 -
#   query=CHEMBL1376300 num hits=3 minimum score=0.95 
#  Using CHEMBL1376300 CHEMBL1388565 CHEMBL1720449
903 . 1 29 31 0.26 O=C(-N-c1:c:c:c:c:c:1)-N-N-C(-c1:n(-C-c2:c:c:c:c:c:2):n:c(-C(-C)(-C)-C):c:1)=O
#   query=CHEMBL596468 num hits=14 minimum score=0.95 
#  Using CHEMBL596468 CHEMBL604261 CHEMBL593227 CHEMBL594371 CHEMBL605942 CHEMBL595332 CHEMBL593708 CHEMBL595351 CHEMBL593710 CHEMBL606919 CHEMBL594867 CHEMBL592999 CHEMBL593012 CHEMBL603433
904 . 1 23 25 0.66 O=c1:n(-C):n(-C):c(-c2:c:c:c3:n:c:c:n:c:3:c:2):c:1-c(:c:c):c:c
#   query=CHEMBL239964 num hits=7 minimum score=0.95 
#  Using CHEMBL239964 CHEMBL1182474 CHEMBL239099 CHEMBL1182451 CHEMBL238456 CHEMBL1182425 CHEMBL556782
905 . 1 32 35 3.92 O(-c1:c:c:c(-N2-C-C-N(-C(-c3:c:c:c(-C):c:c:3)=O)-C-C-2=O):c:c:1)-C1-C-C-N(-C(-C)-C)-C-C-1
#   query=CHEMBL414089 num hits=100 minimum score=1.00 
#  Using CHEMBL440258 CHEMBL1207820 CHEMBL413403 CHEMBL218775 CHEMBL266042 CHEMBL404974 CHEMBL409616 CHEMBL440071 CHEMBL442520 CHEMBL441012 CHEMBL438056 CHEMBL1207775 CHEMBL1206365 CHEMBL414089 CHEMBL437832 CHEMBL413951 CHEMBL1207272 CHEMBL412930 CHEMBL408625 CHEMBL374419 CHEMBL413462 CHEMBL264908 CHEMBL415626 CHEMBL412525 CHEMBL264780 CHEMBL384616 CHEMBL263314 CHEMBL263589 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL414466 CHEMBL467872 CHEMBL413404 CHEMBL384588 CHEMBL407604 CHEMBL415829 CHEMBL1207517 CHEMBL526364 CHEMBL501954 CHEMBL265918 CHEMBL219203 CHEMBL263497 CHEMBL262828 CHEMBL263049 CHEMBL411336 CHEMBL437614 CHEMBL503005 CHEMBL504678 CHEMBL507301 CHEMBL506017 CHEMBL526160 CHEMBL406534 CHEMBL413449 CHEMBL502956 CHEMBL405501 CHEMBL499715 CHEMBL506545 CHEMBL268827 CHEMBL412211 CHEMBL510526 CHEMBL527060 CHEMBL439433 CHEMBL413071 CHEMBL408066 CHEMBL405333 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166
906 . 1 6 5 0.10 N-C-C(-C)-C-C
#   query=CHEMBL1276296 num hits=2 minimum score=0.97 
#  Using CHEMBL1276296 CHEMBL1276295
907 F -1 -1 -1 30.00 -
#   query=CHEMBL1407335 num hits=3 minimum score=0.97 
#  Using CHEMBL1407335 CHEMBL1587314 CHEMBL1386849
908 . 1 27 30 0.53 s1:c:c(-c2:c:c:c:c:c:2):n:c:1-C1-C(-C-N(-N-C(-c2:c:c:c:c:c:2)=O)-C=1-N)=O
#   query=CHEMBL242628 num hits=2 minimum score=0.96 
#  Using CHEMBL242628 CHEMBL242630
909 . 1 18 20 0.23 n12:c:c:c:c(-O):c:2:n:c(-c2:c:c:c:c:c:2):c:c:1=O
#   query=CHEMBL1080877 num hits=13 minimum score=0.95 
#  Using CHEMBL1080877 CHEMBL1080531 CHEMBL1075976 CHEMBL1079463 CHEMBL1080204 CHEMBL1079856 CHEMBL1080876 CHEMBL1079469 CHEMBL1080194 CHEMBL1080203 CHEMBL1079464 CHEMBL1079857 CHEMBL1080364
910 . 1 24 25 0.20 N(-c1:c:c:c:c:c:1-C(-O)=O)-C(-C=C-c1:c:c:c(-O-C):c(-O-C):c:1)=O
#   query=CHEMBL281293 num hits=40 minimum score=0.96 
#  Using CHEMBL281293 CHEMBL283100 CHEMBL30727 CHEMBL31765 CHEMBL30743 CHEMBL418585 CHEMBL30972 CHEMBL416943 CHEMBL31922 CHEMBL143357 CHEMBL433435 CHEMBL30425 CHEMBL283923 CHEMBL31850 CHEMBL32237 CHEMBL418583 CHEMBL30615 CHEMBL30987 CHEMBL282186 CHEMBL29947 CHEMBL282124 CHEMBL30537 CHEMBL30928 CHEMBL31334 CHEMBL31154 CHEMBL282601 CHEMBL33621 CHEMBL29429 CHEMBL281726 CHEMBL287421 CHEMBL287068 CHEMBL410732 CHEMBL30377 CHEMBL281959 CHEMBL278159 CHEMBL31087 CHEMBL31043 CHEMBL1614668 CHEMBL30398 CHEMBL30617
911 . 1 22 25 0.95 N-C(-c1:n:c(-C2-C(-C-c3:c:c:c:c:c:3)-C3-O-C-2-C-C-3):o:c:1)=O
#   query=CHEMBL450657 num hits=100 minimum score=0.95 
#  Using CHEMBL450657 CHEMBL446265 CHEMBL448456 CHEMBL455528 CHEMBL503061 CHEMBL454287 CHEMBL455586 CHEMBL505202 CHEMBL457094 CHEMBL501087 CHEMBL452891 CHEMBL448590 CHEMBL501971 CHEMBL80535 CHEMBL377696 CHEMBL77561 CHEMBL1771345 CHEMBL309200 CHEMBL384208 CHEMBL1771340 CHEMBL106943 CHEMBL310683 CHEMBL426496 CHEMBL102472 CHEMBL207405 CHEMBL308486 CHEMBL208816 CHEMBL208815 CHEMBL80690 CHEMBL210538 CHEMBL322484 CHEMBL142253 CHEMBL501280 CHEMBL450177 CHEMBL499753 CHEMBL444476 CHEMBL456415 CHEMBL445995 CHEMBL503616 CHEMBL500541 CHEMBL444670 CHEMBL444513 CHEMBL503902 CHEMBL562499 CHEMBL564489 CHEMBL378710 CHEMBL79138 CHEMBL447821 CHEMBL450700 CHEMBL559634 CHEMBL343033 CHEMBL1771341 CHEMBL1771346 CHEMBL209115 CHEMBL379216 CHEMBL208851 CHEMBL105141 CHEMBL208127 CHEMBL197879 CHEMBL107029 CHEMBL79654 CHEMBL105904 CHEMBL105302 CHEMBL208752 CHEMBL311536 CHEMBL465975 CHEMBL143763 CHEMBL145307 CHEMBL141832 CHEMBL207523 CHEMBL1681929 CHEMBL34536 CHEMBL34316 CHEMBL284830 CHEMBL504373 CHEMBL1685072 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701
912 . 1 5 4 0.10 c(-C)(:c):c:c
#   query=CHEMBL77557 num hits=5 minimum score=0.95 
#  Using CHEMBL77557 CHEMBL81534 CHEMBL286022 CHEMBL78383 CHEMBL81184
913 . 1 24 26 0.20 n1:o:c(-C):n:c:1-c1:c:c(-C):c(-O-C-C-C-c2:o:n:c(-C):c:2):c(-C):c:1
#   query=CHEMBL589261 num hits=100 minimum score=0.96 
#  Using CHEMBL589261 CHEMBL589262 CHEMBL602843 CHEMBL602844 CHEMBL589209 CHEMBL602848 CHEMBL268814 CHEMBL409046 CHEMBL413230 CHEMBL385985 CHEMBL411973 CHEMBL603051 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL292396 CHEMBL407914 CHEMBL1195243 CHEMBL608550 CHEMBL589467 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL436898 CHEMBL437607 CHEMBL454044 CHEMBL468719 CHEMBL467872 CHEMBL1207498 CHEMBL524689 CHEMBL525264 CHEMBL1165669 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL438542 CHEMBL413404 CHEMBL414770 CHEMBL412044 CHEMBL508136 CHEMBL384588 CHEMBL386908 CHEMBL268154 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL407604 CHEMBL415378 CHEMBL500136 CHEMBL413822 CHEMBL407705 CHEMBL386208 CHEMBL406224 CHEMBL406174 CHEMBL411198 CHEMBL415829 CHEMBL413217 CHEMBL1207517
914 . 1 6 5 0.11 C(-C)(-C)-C-C-C
#   query=CHEMBL193152 num hits=4 minimum score=0.96 
#  Using CHEMBL193152 CHEMBL192639 CHEMBL192490 CHEMBL192508
915 . 1 17 17 0.03 Br-c1:c:c(-C-C(-O)=O):c:c(-Br):c:1-O-C-C-C-C
#   query=CHEMBL1572099 num hits=22 minimum score=0.95 
#  Using CHEMBL1572099 CHEMBL1609371 CHEMBL254275 CHEMBL399884 CHEMBL251815 CHEMBL1318146 CHEMBL251785 CHEMBL399422 CHEMBL1393480 CHEMBL252787 CHEMBL399760 CHEMBL254916 CHEMBL401061 CHEMBL560906 CHEMBL251816 CHEMBL252017 CHEMBL254491 CHEMBL1342336 CHEMBL562566 CHEMBL252181 CHEMBL252387 CHEMBL252217
916 . 1 22 25 1.32 S1-c2:n:n:c(-c3:c:c:c:c:c:3-O):n:2-N=C(-c2:c:c:c:c:c:2)-C-1
#   query=CHEMBL585469 num hits=69 minimum score=0.96 
#  Using CHEMBL585469 CHEMBL579620 CHEMBL578082 CHEMBL602627 CHEMBL603022 CHEMBL1700883 CHEMBL1400977 CHEMBL547656 CHEMBL1519892 CHEMBL585462 CHEMBL1612847 CHEMBL1589957 CHEMBL1471491 CHEMBL1379378 CHEMBL1363712 CHEMBL1347853 CHEMBL584840 CHEMBL577016 CHEMBL1728887 CHEMBL1370286 CHEMBL1423920 CHEMBL578715 CHEMBL590180 CHEMBL1482139 CHEMBL581876 CHEMBL1380140 CHEMBL1557133 CHEMBL1475340 CHEMBL585784 CHEMBL1592193 CHEMBL1610667 CHEMBL580157 CHEMBL1404766 CHEMBL1434927 CHEMBL1578317 CHEMBL1589609 CHEMBL579305 CHEMBL1348285 CHEMBL1387088 CHEMBL597259 CHEMBL1570778 CHEMBL1590447 CHEMBL1574660 CHEMBL1601819 CHEMBL1551601 CHEMBL1510966 CHEMBL1390566 CHEMBL1365815 CHEMBL1477695 CHEMBL182540 CHEMBL1607503 CHEMBL1597715 CHEMBL531826 CHEMBL1894553 CHEMBL1514973 CHEMBL1526157 CHEMBL1512752 CHEMBL1553510 CHEMBL1386342 CHEMBL1483843 CHEMBL1549888 CHEMBL183440 CHEMBL1571218 CHEMBL361988 CHEMBL1480988 CHEMBL1586136 CHEMBL1604751 CHEMBL1472671 CHEMBL181185
917 . 1 22 25 2.13 S(-C)-c1:n:c2:s:c3-C-N-C-C-c:3:c:2:c(:n:1-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1531287 num hits=3 minimum score=0.96 
#  Using CHEMBL1531287 CHEMBL278765 CHEMBL280132
918 . 1 19 20 0.17 O=C(-N-c1:c(-C):c:c:c:c:1-C(-C)-C)-c1:c:c:c:c:c:1
#   query=CHEMBL1814179 num hits=15 minimum score=0.96 
#  Using CHEMBL1814179 CHEMBL1814184 CHEMBL1814174 CHEMBL1814165 CHEMBL1814176 CHEMBL1814175 CHEMBL1814177 CHEMBL1814172 CHEMBL1814178 CHEMBL1814173 CHEMBL1814182 CHEMBL1814183 CHEMBL1814181 CHEMBL1814180 CHEMBL1530752
919 . 1 23 26 1.61 F-c1:c:c:c:c(-Cl):c:1-C1-n2:n:c:n:c:2-N-C(-c2:c:c:c:c:c:2)-C-1
#   query=CHEMBL1719171 num hits=11 minimum score=0.97 
#  Using CHEMBL1719171 CHEMBL1867330 CHEMBL1875948 CHEMBL1740856 CHEMBL1727690 CHEMBL1550873 CHEMBL1871022 CHEMBL1889346 CHEMBL1906770 CHEMBL1891603 CHEMBL1590487
920 . 1 28 31 3.55 O(-C)-C(-C1(-N2-C(-C-N(-C)-C-2=N-C)-C2-C(-N(-C)-C(-C-2-1)=O)=O)-C-c1:c:c:c:c:c:1)=O
#   query=CHEMBL13753 num hits=8 minimum score=0.96 
#  Using CHEMBL13753 CHEMBL14165 CHEMBL13902 CHEMBL13954 CHEMBL268005 CHEMBL14293 CHEMBL275340 CHEMBL14115
921 . 1 34 36 1.93 F-C(-F)(-F)-C(-C(-N-C(-C-n1:c(:c2:n:c(:n(-C):c(:c:2:c:c:1-c1:c:c:c:c:c:1)=O)=O)=O)=O)-C(-C)-C)=O
#   query=CHEMBL268003 num hits=2 minimum score=0.97 
#  Using CHEMBL268003 CHEMBL264357
922 . 1 45 47 0.41 s1:c:c:n:c:1-C(-C(-N-C(-C(-N-C(-C(-N-C(-N-C(-C)-c1:c:c:c:c:c:1)=O)-C-c1:c:c:c:n:c:1)=O)-C(-C)-C)=O)-C-C-C-N-C(-N)=N)=O
#   query=CHEMBL240363 num hits=12 minimum score=0.95 
#  Using CHEMBL240363 CHEMBL240784 CHEMBL240994 CHEMBL241418 CHEMBL241201 CHEMBL391371 CHEMBL391825 CHEMBL240992 CHEMBL240991 CHEMBL240783 CHEMBL238489 CHEMBL392225
923 . 1 20 21 0.22 O-n1:n:c(-N-C-C-N(-C)-C):n(-O):c2:c:c(-C-C):c:c:c:1:2
#   query=CHEMBL232551 num hits=3 minimum score=0.98 
#  Using CHEMBL232551 CHEMBL232550 CHEMBL393112
924 . 1 38 40 4.51 N1-C(-C(-N-C(-C(-N-C-C-O-c2:c:c:c:c:c:2-C-C-C-N-C(-C-1-C-N)=O)-C-c1:c:c:c(-O):c:c:1)=O)-C(-C)-C)=O
#   query=CHEMBL1424970 num hits=2 minimum score=0.98 
#  Using CHEMBL1424970 CHEMBL1454711
925 . 1 18 17 0.16 S-C(-N)=N-c(:c:c):c(:c:c:c):c(:c):c:c:c:c:c
## Total: 925/3007.4s (0.3/s) Complete: 873/1447.4s (0.6/s) Incomplete: 0/0.0s Fail: 52 Kill: 0
#   query=CHEMBL101286 num hits=9 minimum score=0.95 
#  Using CHEMBL101286 CHEMBL412610 CHEMBL317599 CHEMBL103836 CHEMBL412671 CHEMBL101071 CHEMBL90142 CHEMBL103918 CHEMBL313280
926 . 1 21 24 0.68 o1:c(:c2:c(-C):n:n(-c3:c:c:c:c:c:3):c:2:c2:c:c:c:c:c:1:2)=O
#   query=CHEMBL1097531 num hits=2 minimum score=0.96 
#  Using CHEMBL1097531 CHEMBL1098137
927 . 1 23 25 0.27 n1(-c2:c:c:c:c:c:2):n:c:n:c:1-c1:c:c(-O-C):c(-O-C):c(-O-C):c:1
#   query=CHEMBL168639 num hits=4 minimum score=0.95 
#  Using CHEMBL168639 CHEMBL166782 CHEMBL168545 CHEMBL313918
928 . 1 14 15 0.03 O(-N=C1-C2-C-C-N(-C-2)-C-1)-C-C#C-C-C
#   query=CHEMBL1345250 num hits=2 minimum score=0.95 
#  Using CHEMBL1345250 CHEMBL1305709
929 . 1 23 25 0.23 s1:c:c:c:c:1-C-N-C(-C1-C-C(-N(-c2:c:c:c(-C):c(-C):c:2)-C-1)=O)=O
#   query=CHEMBL445391 num hits=8 minimum score=0.95 
#  Using CHEMBL445391 CHEMBL1270158 CHEMBL175449 CHEMBL361846 CHEMBL179213 CHEMBL179410 CHEMBL426957 CHEMBL367954
930 . 1 34 38 21.05 o1:n:c(-N):c2:c:c(-n3:n:c(-C(-F)(-F)-F):c:c:3-C(-N-c3:c:c:c(-n4:c:c:n:c:4-C):c:c:3)=O):c:c:c:1:2
#   query=CHEMBL1095498 num hits=3 minimum score=0.95 
#  Using CHEMBL1095498 CHEMBL1089116 CHEMBL1099010
931 . 1 32 36 4.04 O=C(-N-c1:c:c:c:c:c:1)-N-c1:c:c:c(-c2:n:n(-C-C):c:c:2-c2:c:c:n:c3:n:c:c:c:3:2):c:c:1
#   query=CHEMBL55763 num hits=9 minimum score=0.99 
#  Using CHEMBL55763 CHEMBL1205134 CHEMBL301130 CHEMBL1206726 CHEMBL299309 CHEMBL1205110 CHEMBL53709 CHEMBL300130 CHEMBL1206721
932 . 1 28 29 0.65 N1(-c2:c:c:c:c:c:2-C-C-C(-N-C(-C-C-C-C-N-C-C)-C(-O)=O)-C-1=O)-C-C(-O)=O
#   query=CHEMBL1778275 num hits=2 minimum score=0.95 
#  Using CHEMBL1778275 CHEMBL1778287
933 . 1 22 24 0.30 N(-C-c1:c:c:c:c:c:1)-C-c1:o:c2:c:c:c(-O):c(-O):c:2:c(:c:1)=O
#   query=CHEMBL284136 num hits=14 minimum score=0.95 
#  Using CHEMBL284136 CHEMBL35860 CHEMBL313289 CHEMBL305228 CHEMBL412810 CHEMBL120610 CHEMBL89794 CHEMBL68317 CHEMBL422772 CHEMBL28742 CHEMBL166604 CHEMBL73225 CHEMBL304327 CHEMBL166774
934 . 1 33 36 13.61 N1(-C-c2:c:c:c:c:c:2)-C(-C-c2:c:c:c:c:c:2)-C(-O)-C(-O)-C(-N(-C-C)-C-1=O)-C-c1:c:c:c:c:c:1
#   query=CHEMBL605627 num hits=3 minimum score=0.95 
#  Using CHEMBL605627 CHEMBL594763 CHEMBL223392
935 . 1 36 38 0.72 n1(-C2-C-C(-O)-C(-C-O-P(-O)(-O-P(-O)(-O-C3-O-C(-C-O)-C(-O)-C(-O)-C-3-O)=O)=O)-C-2-C):c:c:c(:n:c:1=O)=O
#   query=CHEMBL397034 num hits=15 minimum score=0.95 
#  Using CHEMBL397034 CHEMBL135390 CHEMBL334330 CHEMBL394622 CHEMBL243133 CHEMBL244621 CHEMBL390901 CHEMBL236488 CHEMBL436999 CHEMBL244801 CHEMBL269365 CHEMBL244832 CHEMBL237555 CHEMBL391160 CHEMBL428202
936 F -1 -1 -1 30.00 -
#   query=CHEMBL1575519 num hits=4 minimum score=0.95 
#  Using CHEMBL1575519 CHEMBL1414091 CHEMBL1304738 CHEMBL1327273
937 . 1 20 22 0.21 S(-C-c1:c:c:c:c:c:1)-C1-N(-C(-c2:o:c:c:c:2)=O)-C-C-N=1
#   query=CHEMBL253640 num hits=4 minimum score=0.95 
#  Using CHEMBL253640 CHEMBL399082 CHEMBL400376 CHEMBL252408
938 . 1 23 24 0.23 S(-C)(-c1:c:c:c(-n2:n:c(-C(-F)(-F)-F):n:c:2-C-C-C-C):n:c:1)(=O)=O
#   query=CHEMBL1402041 num hits=3 minimum score=0.96 
#  Using CHEMBL1402041 CHEMBL1439079 CHEMBL1349152
939 . 1 23 25 0.33 Br-c1:n:c2:n(-C):c(:n(-C):c(:c:2:n:1-C-C(-c1:c:c:c:c:c:1)=O)=O)=O
#   query=CHEMBL1610413 num hits=2 minimum score=0.98 
#  Using CHEMBL1610413 CHEMBL1546625
940 . 1 21 22 0.03 S(-c1:n:c:c:n:1-C-c1:c:c:c:c:c:1)-C-C(-N-C-C-C-C)=O
#   query=CHEMBL51111 num hits=3 minimum score=0.95 
#  Using CHEMBL51111 CHEMBL50096 CHEMBL295492
941 . 1 24 26 0.40 S(-N-c1:c(-c2:c:c(-Cl):c:c:c:2-O):c2:c:c:c:c:c:2:n:c:1-O)(-C)(=O)=O
#   query=CHEMBL1514447 num hits=2 minimum score=0.99 
#  Using CHEMBL1514447 CHEMBL1553052
942 . 1 15 16 0.04 O(-C-C)-C-C-n1:n:c2:c:c:c:c:c:2:c:1-O
#   query=CHEMBL1806983 num hits=44 minimum score=0.95 
#  Using CHEMBL1806983 CHEMBL1806984 CHEMBL1806987 CHEMBL1806985 CHEMBL1806986 CHEMBL1806924 CHEMBL1222209 CHEMBL1806978 CHEMBL1222213 CHEMBL1807087 CHEMBL1806976 CHEMBL1222207 CHEMBL1807088 CHEMBL1222211 CHEMBL1806977 CHEMBL1807090 CHEMBL1806975 CHEMBL1222219 CHEMBL1222216 CHEMBL1807089 CHEMBL1222182 CHEMBL1222194 CHEMBL1806979 CHEMBL1806982 CHEMBL1222191 CHEMBL1222210 CHEMBL1222214 CHEMBL1222215 CHEMBL1222218 CHEMBL1806981 CHEMBL1288442 CHEMBL1807091 CHEMBL1288438 CHEMBL1222206 CHEMBL1222203 CHEMBL1222221 CHEMBL1807092 CHEMBL1807094 CHEMBL1222125 CHEMBL1807093 CHEMBL1224023 CHEMBL1222188 CHEMBL1222185 CHEMBL1224014
943 F -1 -1 -1 30.00 -
#   query=CHEMBL1834536 num hits=10 minimum score=0.95 
#  Using CHEMBL1834536 CHEMBL1834533 CHEMBL1834538 CHEMBL1834541 CHEMBL1834537 CHEMBL1834534 CHEMBL1834535 CHEMBL1834542 CHEMBL1834543 CHEMBL1834540
944 F -1 -1 -1 30.00 -
#   query=CHEMBL608566 num hits=2 minimum score=0.97 
#  Using CHEMBL608566 CHEMBL601928
945 . 1 24 26 0.27 N(-c1:c:c:c:c(-Cl):c:1)-C(-c1:c(-C):o:n:c:1-c1:c(-Cl):c:c:c:c:1-Cl)=O
#   query=CHEMBL1089158 num hits=2 minimum score=0.96 
#  Using CHEMBL1089158 CHEMBL1091866
946 . 1 31 34 1.28 Cl-c1:n:c(-S-C(-c2:c:c:c:c3:c:c:c:c:c:3:2)-C(-O)=O):n:c(-N-c2:c:c:c(-C):c(-C):c:2):c:1
#   query=CHEMBL1584694 num hits=3 minimum score=0.96 
#  Using CHEMBL1584694 CHEMBL1334049 CHEMBL1602854
947 . 1 23 26 0.67 n1(-C2-O-C(-c3:c:c:c:c:c-2:3)=O):c2:c:c:c:c:c:2:c(-N=N-C):c:1-O
#   query=CHEMBL1437970 num hits=38 minimum score=0.95 
#  Using CHEMBL1437970 CHEMBL1490109 CHEMBL1567852 CHEMBL1592794 CHEMBL1363941 CHEMBL1453886 CHEMBL1477435 CHEMBL1324000 CHEMBL1374510 CHEMBL1608719 CHEMBL1482214 CHEMBL1557282 CHEMBL1475117 CHEMBL1734454 CHEMBL1871768 CHEMBL1320479 CHEMBL1574791 CHEMBL1433618 CHEMBL1552733 CHEMBL1398005 CHEMBL1552695 CHEMBL1904643 CHEMBL1378891 CHEMBL1491408 CHEMBL1592610 CHEMBL1476522 CHEMBL1868734 CHEMBL1516172 CHEMBL1474245 CHEMBL1872117 CHEMBL1533329 CHEMBL1714213 CHEMBL1711113 CHEMBL1475988 CHEMBL1735672 CHEMBL1519169 CHEMBL1593778 CHEMBL1526288
948 . 1 25 28 1.33 s1:c2:c:c:c:c:c:2:c2:n(-C-C(-N)=O):c(:n(-c3:c:c:c:c:c:3):c(:c:1:2)=O)=O
#   query=CHEMBL341947 num hits=12 minimum score=0.95 
#  Using CHEMBL341947 CHEMBL140120 CHEMBL136044 CHEMBL342603 CHEMBL424652 CHEMBL139393 CHEMBL139074 CHEMBL139196 CHEMBL136867 CHEMBL138461 CHEMBL138951 CHEMBL138240
949 . 1 18 19 0.10 s1:c2-C-N-C-C-c:2:c(-C(-O)=O):c:1-N-C(-C(-O)=O)=O
#   query=CHEMBL206696 num hits=2 minimum score=0.98 
#  Using CHEMBL206696 CHEMBL206014
950 . 1 29 31 0.21 S(-O)(-c1:c:c:c(-N-C(-N-C(-c2:c:c:c:c:c:2-N(-O)=O)=O)=O):c:c:1)-c1:n:c:c:c:n:1
## Total: 950/3144.0s (0.3/s) Complete: 895/1494.0s (0.6/s) Incomplete: 0/0.0s Fail: 55 Kill: 0
#   query=CHEMBL1091700 num hits=31 minimum score=0.95 
#  Using CHEMBL1091700 CHEMBL1091699 CHEMBL1091694 CHEMBL1091698 CHEMBL1091693 CHEMBL1091695 CHEMBL1091701 CHEMBL1091702 CHEMBL1091696 CHEMBL1091697 CHEMBL1091707 CHEMBL1091705 CHEMBL1091708 CHEMBL1091703 CHEMBL1091704 CHEMBL1091706 CHEMBL1090387 CHEMBL1093685 CHEMBL1092119 CHEMBL1092486 CHEMBL1093754 CHEMBL1093334 CHEMBL1090388 CHEMBL1090710 CHEMBL1091491 CHEMBL1090709 CHEMBL1093069 CHEMBL1092110 CHEMBL1093068 CHEMBL1091316 CHEMBL1094015
951 . 1 26 29 6.01 O1-c2:c:c:c:c:c:2-C(-C-1=C-c1:c2:c(-N(-C-C)-C-C):c:c:n:c:2:n(-C):c:1)=O
#   query=CHEMBL1310717 num hits=2 minimum score=0.96 
#  Using CHEMBL1310717 CHEMBL1519844
952 . 1 27 30 0.52 O=C(-N-c1:s:c(-C):n:n:1)-C-S-c1:n:c:c(-c2:n:c3:c:c:c(-C):c:c:3:n:2):c:c:1
#   query=CHEMBL503419 num hits=100 minimum score=0.99 
#  Using CHEMBL503419 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL1163210 CHEMBL263314 CHEMBL263589 CHEMBL266880 CHEMBL268814 CHEMBL374959 CHEMBL376524 CHEMBL405058 CHEMBL409046 CHEMBL414466 CHEMBL415777 CHEMBL414522 CHEMBL413230 CHEMBL436898 CHEMBL437607 CHEMBL454044 CHEMBL468719 CHEMBL467872 CHEMBL1207498 CHEMBL524689 CHEMBL525264 CHEMBL1165669 CHEMBL410815 CHEMBL262018 CHEMBL1207758 CHEMBL411374 CHEMBL438542 CHEMBL413404 CHEMBL414770 CHEMBL412044 CHEMBL508136 CHEMBL384588 CHEMBL386908 CHEMBL385985 CHEMBL268154 CHEMBL408473 CHEMBL410987 CHEMBL500817 CHEMBL407604 CHEMBL415378 CHEMBL500136 CHEMBL413822 CHEMBL407705 CHEMBL386208 CHEMBL406224 CHEMBL406174 CHEMBL411198 CHEMBL415829 CHEMBL413217 CHEMBL411973 CHEMBL1207517 CHEMBL1288711 CHEMBL1681929 CHEMBL1697757 CHEMBL1868687 CHEMBL499925 CHEMBL440258 CHEMBL1187863 CHEMBL1187512 CHEMBL1207820 CHEMBL413403 CHEMBL139453
953 . 1 5 4 0.10 c(-C)(:c):c:c
#   query=CHEMBL1164525 num hits=4 minimum score=0.95 
#  Using CHEMBL1164525 CHEMBL1084938 CHEMBL1830060 CHEMBL1830059
954 . 1 20 23 0.46 N1-c2:c:c:c:c:c:2-C(-C-1=O)=C1-N-c2:c:c:c:c:c:2-C-1=O
#   query=CHEMBL424484 num hits=2 minimum score=0.96 
#  Using CHEMBL424484 CHEMBL358743
955 . 1 32 36 4.81 S1-c2:c:c:c:c:c:2-C(-C#N)(-C-C-C-N2-C-C-C(-c3:c:c:c:c:c:3)-C-C-2)-c2:c:c:c:c:c:2-C-1
#   query=CHEMBL53453 num hits=8 minimum score=0.95 
#  Using CHEMBL53453 CHEMBL59529 CHEMBL300334 CHEMBL328953 CHEMBL417770 CHEMBL55883 CHEMBL94284 CHEMBL90024
956 . 1 20 21 0.22 O=c1:n(-C-C-C):c(:c2:n:c(-N-C-C):n:c:2:n:1-C-C-C)=O
#   query=CHEMBL205834 num hits=4 minimum score=0.95 
#  Using CHEMBL205834 CHEMBL204413 CHEMBL203441 CHEMBL381074
957 . 1 13 13 0.01 N(-C-C)-C-C-C-C-C-c1:n:c:n:c:1
#   query=CHEMBL1209607 num hits=7 minimum score=0.96 
#  Using CHEMBL1209607 CHEMBL522746 CHEMBL191133 CHEMBL448891 CHEMBL187892 CHEMBL320397 CHEMBL487387
958 . 1 23 24 1.00 N(-C)(-C-C-c1:c:c:c(-O):c(-O):c:1)-C-C-c1:c:c:c(-O):c(-O-C):c:1
#   query=CHEMBL1080950 num hits=2 minimum score=0.98 
#  Using CHEMBL1080950 CHEMBL1079180
959 . 1 32 35 1.03 S(-N)(-c1:c:c2:o:c(-N-C3-C-C-N(-C-c4:c:c:c(-F):c(-O-C-C):c:4)-C-C-3):n:c:2:c:c:1-Cl)(=O)=O
#   query=CHEMBL1300307 num hits=6 minimum score=0.96 
#  Using CHEMBL1300307 CHEMBL1773701 CHEMBL1773703 CHEMBL1773704 CHEMBL590668 CHEMBL1773705
960 . 1 19 21 0.25 o1:c2:c:c:c(-N-C(-C)=O):c:c:2:n:c:1-c1:c:c:c:c:c:1
#   query=CHEMBL1494509 num hits=100 minimum score=1.00 
#  Using CHEMBL1494509 CHEMBL1431923 CHEMBL1477851 CHEMBL1711705 CHEMBL1900418 CHEMBL1323984 CHEMBL1419270 CHEMBL1334172 CHEMBL1318475 CHEMBL1882711 CHEMBL567895 CHEMBL1351505 CHEMBL1734427 CHEMBL1701320 CHEMBL1717256 CHEMBL1360184 CHEMBL1551507 CHEMBL1332251 CHEMBL1414201 CHEMBL1479078 CHEMBL1722707 CHEMBL1698583 CHEMBL1870040 CHEMBL1877019 CHEMBL1609155 CHEMBL1711887 CHEMBL1889313 CHEMBL1310961 CHEMBL1736721 CHEMBL1726563 CHEMBL1452062 CHEMBL1445756 CHEMBL1477790 CHEMBL1719562 CHEMBL1704495 CHEMBL1701239 CHEMBL1717083 CHEMBL1709580 CHEMBL1720234 CHEMBL1371424 CHEMBL1408483 CHEMBL1423059 CHEMBL1444440 CHEMBL1713350 CHEMBL1376757 CHEMBL1528190 CHEMBL1875260 CHEMBL1308655 CHEMBL1521553 CHEMBL1554969 CHEMBL1564284 CHEMBL1725151 CHEMBL1883454 CHEMBL1409679 CHEMBL1570583 CHEMBL1580825 CHEMBL1398523 CHEMBL439119 CHEMBL438241 CHEMBL411986 CHEMBL191510 CHEMBL191860 CHEMBL266895 CHEMBL264112 CHEMBL268449 CHEMBL284626 CHEMBL363642 CHEMBL365338 CHEMBL363801 CHEMBL372875 CHEMBL385804 CHEMBL405910 CHEMBL411560 CHEMBL415596 CHEMBL413861 CHEMBL410076 CHEMBL436490 CHEMBL436505 CHEMBL501004 CHEMBL509444 CHEMBL1165701 CHEMBL1207483 CHEMBL384433 CHEMBL412937 CHEMBL415360 CHEMBL403506 CHEMBL269500 CHEMBL191564 CHEMBL413086 CHEMBL413911 CHEMBL411166 CHEMBL412933 CHEMBL503499 CHEMBL1697777 CHEMBL504478 CHEMBL507246 CHEMBL1221933 CHEMBL1364349 CHEMBL1567453 CHEMBL1371919
961 . 1 6 5 0.15 N-C-C(-C)-C-C
#   query=CHEMBL1489654 num hits=4 minimum score=0.97 
#  Using CHEMBL1489654 CHEMBL1501932 CHEMBL1595816 CHEMBL1568950
962 . 1 27 31 2.92 s1:c:c(-c2:c:c:c:c:c:2):c2:c(-O-c3:c:c:c:c4:c:c:c(-C):n:c:4:3):n:c:n:c:1:2
#   query=CHEMBL87459 num hits=86 minimum score=0.95 
#  Using CHEMBL87459 CHEMBL87661 CHEMBL420600 CHEMBL86407 CHEMBL82916 CHEMBL87844 CHEMBL610097 CHEMBL314113 CHEMBL87461 CHEMBL608367 CHEMBL611860 CHEMBL610670 CHEMBL608364 CHEMBL609250 CHEMBL608075 CHEMBL607739 CHEMBL610725 CHEMBL609559 CHEMBL607498 CHEMBL608914 CHEMBL314414 CHEMBL609202 CHEMBL611915 CHEMBL608319 CHEMBL610954 CHEMBL608316 CHEMBL608077 CHEMBL36789 CHEMBL610959 CHEMBL128176 CHEMBL609253 CHEMBL611606 CHEMBL608615 CHEMBL36320 CHEMBL608665 CHEMBL36786 CHEMBL87376 CHEMBL611302 CHEMBL314313 CHEMBL87357 CHEMBL288258 CHEMBL432954 CHEMBL334336 CHEMBL86907 CHEMBL608910 CHEMBL255442 CHEMBL87912 CHEMBL433347 CHEMBL88095 CHEMBL612181 CHEMBL609552 CHEMBL313475 CHEMBL611303 CHEMBL88070 CHEMBL87410 CHEMBL98637 CHEMBL194830 CHEMBL83120 CHEMBL607506 CHEMBL313224 CHEMBL610436 CHEMBL608361 CHEMBL313069 CHEMBL87466 CHEMBL87834 CHEMBL1208558 CHEMBL611584 CHEMBL87510 CHEMBL608969 CHEMBL478541 CHEMBL610444 CHEMBL611545 CHEMBL609799 CHEMBL610385 CHEMBL315448 CHEMBL610728 CHEMBL607640 CHEMBL603392 CHEMBL315482 CHEMBL609846 CHEMBL289982 CHEMBL36160 CHEMBL86533 CHEMBL397156 CHEMBL610387 CHEMBL285251
963 . 1 20 22 0.71 O1-C(-C-O)-C(-O)-C(-O)-C-1-n1:c:n:c2:c(-N):n:c(-N):n:c:1:2
#   query=CHEMBL100537 num hits=2 minimum score=0.97 
#  Using CHEMBL100537 CHEMBL98367
964 . 1 20 21 0.10 P(-O)(-O)(-C(-O-C-C-n1:c:n:c2:c(-O):n:c(-N):n:c:1:2)-C)=O
#   query=CHEMBL1078949 num hits=2 minimum score=0.99 
#  Using CHEMBL1078949 CHEMBL1078950
965 . 1 35 37 0.24 N(-N-C(-c1:c:c:c(-n2:n:c(:c(-C(-O-C-C)=O):c:2-c2:c:c:c:c:c:2-O)=O):c:c:1)=O)-C(-C-O-N(-O)=O)=O
#   query=CHEMBL1712148 num hits=4 minimum score=0.97 
#  Using CHEMBL1712148 CHEMBL1459426 CHEMBL1713180 CHEMBL1365504
966 . 1 24 26 0.30 N1(-C-C-C-n2:c:c:n:c:2)-C(-C(-O)=C(-C(-C)=O)-C-1-c1:c:c:c:c:c:1)=O
#   query=CHEMBL502880 num hits=4 minimum score=0.95 
#  Using CHEMBL502880 CHEMBL506335 CHEMBL463926 CHEMBL512974
967 F -1 -1 -1 30.00 -
#   query=CHEMBL1773982 num hits=32 minimum score=0.96 
#  Using CHEMBL1773982 CHEMBL1288836 CHEMBL1773981 CHEMBL1288837 CHEMBL1773986 CHEMBL1834904 CHEMBL1834950 CHEMBL1288835 CHEMBL1734076 CHEMBL1095348 CHEMBL502145 CHEMBL1773984 CHEMBL1095347 CHEMBL504681 CHEMBL502666 CHEMBL488317 CHEMBL1288834 CHEMBL1714181 CHEMBL449026 CHEMBL493640 CHEMBL1834952 CHEMBL1833984 CHEMBL500252 CHEMBL454262 CHEMBL1288833 CHEMBL1773980 CHEMBL450100 CHEMBL505078 CHEMBL498944 CHEMBL1834951 CHEMBL500005 CHEMBL499717
968 F -1 -1 -1 30.00 -
#   query=CHEMBL506795 num hits=3 minimum score=0.96 
#  Using CHEMBL506795 CHEMBL509665 CHEMBL524001
969 F -1 -1 -1 30.00 -
#   query=CHEMBL1860149 num hits=2 minimum score=0.97 
#  Using CHEMBL1860149 CHEMBL1860621
970 . 1 27 28 0.30 O-N=C(-N(-C-C-C)-C-C-C)-c1:c:c:c(-O-c2:c:c(-C):c:c(-C(-C)-C):c:2):n:c:1
#   query=CHEMBL502958 num hits=2 minimum score=0.96 
#  Using CHEMBL502958 CHEMBL477194
971 . 1 38 41 3.91 O(-C-c1:c:c(-O-C):c(-O-C):c(-O-C):c:1-c1:c:c:c:c:c:1-C-O-C(-c1:c:c:c:c:c:1)=O)-C(-c1:c:c:c:c:c:1)=O
#   query=CHEMBL320760 num hits=7 minimum score=0.95 
#  Using CHEMBL320760 CHEMBL107467 CHEMBL106461 CHEMBL106138 CHEMBL105915 CHEMBL107308 CHEMBL276158
972 . 1 29 32 2.13 S(-N-c1:c:c:c(-N-c2:c3:c:c:c:c:c:3:n:c3:c(-C):c:c:c:c:3:2):c(-O-C):c:1)(-C)(=O)=O
#   query=CHEMBL1704077 num hits=12 minimum score=0.95 
#  Using CHEMBL1704077 CHEMBL1563060 CHEMBL1577409 CHEMBL1437529 CHEMBL1552008 CHEMBL1599862 CHEMBL1435331 CHEMBL1723688 CHEMBL1560330 CHEMBL1475947 CHEMBL1320762 CHEMBL592805
973 . 1 26 28 0.81 N1(-C-C-c2:c:c(-O-C):c(-O-C):c:c:2-C-1-C-O-c1:c:c:c:c:c:1)-C(-C-C)=O
#   query=CHEMBL524342 num hits=32 minimum score=0.95 
#  Using CHEMBL500702 CHEMBL506778 CHEMBL524725 CHEMBL526506 CHEMBL526488 CHEMBL507872 CHEMBL499187 CHEMBL524342 CHEMBL509320 CHEMBL507620 CHEMBL526711 CHEMBL507997 CHEMBL505833 CHEMBL509010 CHEMBL501093 CHEMBL500965 CHEMBL508995 CHEMBL508462 CHEMBL509645 CHEMBL509636 CHEMBL509545 CHEMBL521894 CHEMBL525599 CHEMBL500226 CHEMBL498887 CHEMBL505864 CHEMBL524653 CHEMBL503500 CHEMBL525570 CHEMBL526190 CHEMBL526361 CHEMBL505040
974 F -1 -1 -1 30.00 -
#   query=CHEMBL1630880 num hits=8 minimum score=0.97 
#  Using CHEMBL1630881 CHEMBL1630882 CHEMBL1630880 CHEMBL1629726 CHEMBL1630879 CHEMBL1630878 CHEMBL1630877 CHEMBL1630876
975 F -1 -1 -1 30.00 -
## Total: 975/3320.0s (0.3/s) Complete: 915/1520.0s (0.6/s) Incomplete: 0/0.0s Fail: 60 Kill: 0
#   query=CHEMBL1447284 num hits=2 minimum score=0.97 
#  Using CHEMBL1447284 CHEMBL1519902
976 . 1 21 23 0.26 O(-C)-c1:c:c:c(-N=N-c2:c:c:c(-O):c3:n:c:c:c:c:3:2):c:c:1
#   query=CHEMBL1302394 num hits=6 minimum score=0.95 
#  Using CHEMBL1302394 CHEMBL1465729 CHEMBL1359588 CHEMBL1458158 CHEMBL1372227 CHEMBL1562666
977 . 1 22 24 0.22 S(-c1:n:c2:n:c(-C):c:c(-C):n:2:n:1)-C-C(-N-c1:c:c:c:c:c:1)=O
#   query=CHEMBL95509 num hits=8 minimum score=0.96 
#  Using CHEMBL95509 CHEMBL436015 CHEMBL356988 CHEMBL144070 CHEMBL343207 CHEMBL143980 CHEMBL422483 CHEMBL144569
978 . 1 20 23 0.60 O-c1:n(-c2:c:c:c:c:c:2):c2:n:c:c:c:c:2:c2-c:1:n:c:n:2
#   query=CHEMBL392144 num hits=6 minimum score=0.96 
#  Using CHEMBL392144 CHEMBL394132 CHEMBL238271 CHEMBL398395 CHEMBL240285 CHEMBL240286
979 . 1 30 32 2.15 Cl-c1:c:c:c(-S(-N2-C(-C-C)-C-C-C-C-2-C2(-O-C(-N(-C)-C-C-C-O)=O)-C-C-2)(=O)=O):c:c:1
#   query=CHEMBL301635 num hits=7 minimum score=0.95 
#  Using CHEMBL301635 CHEMBL58717 CHEMBL557178 CHEMBL59015 CHEMBL57422 CHEMBL552853 CHEMBL58742
980 . 1 24 27 0.57 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=CHEMBL527535 num hits=9 minimum score=0.96 
#  Using CHEMBL527535 CHEMBL532431 CHEMBL1170482 CHEMBL528938 CHEMBL527409 CHEMBL587202 CHEMBL533265 CHEMBL525332 CHEMBL582020
981 F -1 -1 -1 30.00 -
#   query=CHEMBL1364832 num hits=9 minimum score=0.96 
#  Using CHEMBL1364832 CHEMBL1450987 CHEMBL1385746 CHEMBL1612714 CHEMBL1395206 CHEMBL1590737 CHEMBL1407905 CHEMBL1434154 CHEMBL1728409
982 . 1 26 28 0.73 S=c1:n:c2:c:c(-C(-N-C-C)=O):c:c:c:2:c(:n:1-C-c1:c:c:c:c:c:1-O-C)=O
#   query=CHEMBL456613 num hits=6 minimum score=0.98 
#  Using CHEMBL89499 CHEMBL423865 CHEMBL456613 CHEMBL64122 CHEMBL89329 CHEMBL513083
983 . 1 13 12 0.01 C(-C-C-C)-C-C-C=C-C-C=C-C-C
#   query=CHEMBL314751 num hits=4 minimum score=0.95 
#  Using CHEMBL314751 CHEMBL90367 CHEMBL84607 CHEMBL127572
984 . 1 34 33 0.10 N(-C(-C-C(-C)-C)=O)-C(-C(-C)-C)-C(-N-C(-C-C(-C)-C)-C(-C-C(-N-C(-C)-C(-N-C-C-C-C)=O)=O)=O)=O
#   query=CHEMBL1829359 num hits=8 minimum score=0.96 
#  Using CHEMBL1829359 CHEMBL1829369 CHEMBL1829357 CHEMBL1829355 CHEMBL1829352 CHEMBL1829367 CHEMBL1829358 CHEMBL1829356
985 F -1 -1 -1 30.00 -
#   query=CHEMBL1600160 num hits=4 minimum score=0.96 
#  Using CHEMBL1600160 CHEMBL1706755 CHEMBL1894487 CHEMBL1507879
986 . 1 23 24 0.24 O=C(-N(-C-C)-C-C)-C-S-c1:n:n:c(-C-S-c2:n:c:c:c:n:2):n:1-C
#   query=CHEMBL1458993 num hits=2 minimum score=0.96 
#  Using CHEMBL1458993 CHEMBL1352137
987 . 1 29 33 8.27 O-c1:c:c:c2-C3-C-C-C4(-C)-C(-C-C-C-4-C-3-C-C-c:2:c:1)=N-N=C-c1:c:n:n(-C):c:1-C
#   query=CHEMBL1209611 num hits=8 minimum score=0.96 
#  Using CHEMBL1209611 CHEMBL1209541 CHEMBL1209538 CHEMBL1209610 CHEMBL1209612 CHEMBL1209680 CHEMBL1209613 CHEMBL1209540
988 . 1 26 29 1.16 Cl-c1:c:c(-Cl):c:c:c:1-c1:n2:n:c(-c3:c:c:c:c:c:3):c:c:2:n:c(-C):c:1-C-N
#   query=CHEMBL1533859 num hits=5 minimum score=0.97 
#  Using CHEMBL1533859 CHEMBL1486364 CHEMBL1710704 CHEMBL1599694 CHEMBL1326267
989 . 1 28 32 2.26 O=C1-N(-C-C-C-n2:c:c(-c3:c:c:c:c:c:3):n3-C-C-C-c:3:2)-C(-c2:c:c:c:c:c-1:2)=O
#   query=CHEMBL485620 num hits=2 minimum score=0.97 
#  Using CHEMBL485620 CHEMBL520502
990 . 1 33 37 6.18 O-C(-C)(-C)-c1:n:c:c(-c2:c:c:c:c(-n3:c:c(-C(-N-C4-C-C-4)=O):c(:c4:c:c:c:n:c:3:4)=O):c:2):c:c:1
#   query=CHEMBL1208914 num hits=2 minimum score=0.95 
#  Using CHEMBL1208914 CHEMBL1208851
991 . 1 19 19 0.06 N(-C(-C-C-C)=O)-C(-c1:c:c:c(-O-C):c:c:1)-C-C(-O)=O
#   query=CHEMBL1681946 num hits=6 minimum score=0.95 
#  Using CHEMBL1681946 CHEMBL1681947 CHEMBL1681952 CHEMBL1681942 CHEMBL1681931 CHEMBL1681951
992 . 1 24 25 0.17 Cl-c1:c:c(-O-c2:n:c:n:c(-N):c:2-C=N-O-C):c:c:c:1-N-C(-N-C)=O
#   query=CHEMBL506157 num hits=2 minimum score=0.95 
#  Using CHEMBL506157 CHEMBL443079
993 . 1 19 19 0.04 Cl-c1:c:c:c(-S(-N-C(-C(-C)-C-C)-C(-O)-C)(=O)=O):c:c:1
#   query=CHEMBL1599491 num hits=2 minimum score=0.97 
#  Using CHEMBL1599491 CHEMBL1346063
994 . 1 24 26 0.38 Cl-c1:c:c:c:c(-N-C(-C-S-c2:n:n:c(-C):n:2-c2:c:c:c:c:c:2)=O):c:1
#   query=CHEMBL1598192 num hits=5 minimum score=0.98 
#  Using CHEMBL1598192 CHEMBL1521410 CHEMBL1380395 CHEMBL1537227 CHEMBL1330994
995 . 1 34 38 23.17 O1-C-C-C-C-1-C-N(-C-c1:o:c:c:c:1)-C(-c1:c:c2:c:c:c:c:c:2:n:c:1-O)-c1:n:n:n:n:1-C(-C)(-C)-C
#   query=CHEMBL213611 num hits=3 minimum score=1.00 
#  Using CHEMBL213611 CHEMBL214568 CHEMBL386044
996 . 1 23 26 0.36 O=C(-N-C-C1-C-C-N(-C-C)-C-C-1)-N-C12-C-C3-C-C(-C-C(-C-3)-C-2)-C-1
#   query=CHEMBL215199 num hits=16 minimum score=0.95 
#  Using CHEMBL215199 CHEMBL213915 CHEMBL214695 CHEMBL214786 CHEMBL216037 CHEMBL214978 CHEMBL214980 CHEMBL215173 CHEMBL215239 CHEMBL214469 CHEMBL215192 CHEMBL214500 CHEMBL213868 CHEMBL214479 CHEMBL217283 CHEMBL214633
997 . 1 32 35 20.31 O1-C(-C(-C(-C)-C-1-C-C(-C)-C1-C-C-C2-C(-C-C-C-C-2-1-C)=C-C=C1-C-C(-O)-C-C(-O)-C-1=C)=C)=O
#   query=CHEMBL1460769 num hits=11 minimum score=0.95 
#  Using CHEMBL1460769 CHEMBL1169638 CHEMBL1171951 CHEMBL1171572 CHEMBL1557079 CHEMBL604116 CHEMBL1470178 CHEMBL1501979 CHEMBL1171745 CHEMBL605753 CHEMBL577440
998 . 1 21 23 0.57 N(-c1:n2:c3:c:c:c:c:c:3:n:c:2:c(-C#N):c(-C):c:1-C-C)-C-C
#   query=CHEMBL108683 num hits=2 minimum score=0.96 
#  Using CHEMBL108683 CHEMBL110340
999 . 1 41 45 12.56 Cl-c1:c:c:c:c:c:1-C-N=C(-S)-N1-C-C-C-C-1-C(-N-C(-C-c1:c2:c:c:c:c:c:2:n:c:1)-C(-N(-C)-C-c1:c:c:c:c:c:1)=O)=O
#   query=CHEMBL87320 num hits=5 minimum score=0.95 
#  Using CHEMBL87320 CHEMBL314766 CHEMBL87959 CHEMBL314502 CHEMBL315515
1000 . 1 26 28 0.34 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)-C-C-1)=O
## Total: 1000/3460.8s (0.3/s) Complete: 938/1600.8s (0.6/s) Incomplete: 0/0.0s Fail: 62 Kill: 0
#  
#           Summary
#  
#  Total 1000 in 3460.75 seconds (0.3/second)
#      23785 atoms 25670 bonds; average 23.8 atoms 25.7 bonds
#  Complete 938 in 1600.75 seconds (0.6/second)
#      23785 atoms 25670 bonds; average 25.4 atoms 27.4 bonds
#  Incomplete 0 in 0.00 seconds (N/A/second)
#      0 atoms 0 bonds; average N/A atoms N/A bonds
#  Fail 62 in 1860.00 seconds (average 30.0 sec)
#  Kill 0 in 0.00 seconds (average N/A sec)