0 B8R1.7 CC(=O)C1=NC=CS1 M24117 [0,0,0,0,0,0|0,0,0]=0 1 B8R1.7 O=C(O)C1=NC=NN1 M14652 [0,0,0,0,0,0|3,0,0]=3 2 B8R1.7 O=C(O)c1ccco1 M20299 [0,0,0,0,0,0|2,1,0]=3 3 B8R1.7 O=C(O)c1ccoc1 M20037 [0,0,0,0,0,0|4,0,0]=4 4 B8R1.7 O=[N+]([O-])C1=NC=CN1 M18736 [0,0,0,0,0,0|3,0,0]=3 5 B7R1.1 O=Cc1ccco1 M20306 [1,0,0,0,0,0|1,1,0]=3 6 B9R1.11 COC(=O)c1ccco1 M21355 [0,1,0,0,0,0|1,1,0]=3 7 B9R1.35 O=C(O)C1=CC=C(Br)N1 M29567 [0,1,0,0,0,0|2,0,1]=4 8 B9R1.41 NC(=O)C1=C(N)NC=N1 M14239 [0,1,0,0,0,0|3,0,0]=4 9 B7R0.4 C\C=C\C=C\C(=O)O M21338 [0,0,1,0,0,0|3,0,0]=4 10 B7R0.4 C\C=C\C=C\C(=O)[O-] M19582 [0,0,1,0,0,0|3,0,0]=4 11 B9R1.6 CC(=O)c1ccccc1 M20888 [0,0,0,0,0,1|2,0,0]=3 12 B9R1.6 CC(=O)c1cnccn1 M20258 [0,0,0,0,0,1|1,0,0]=2 13 B9R1.6 NC(=O)C1=CC=CC=C1 M18793 [0,0,0,0,0,1|3,0,0]=4 14 B9R1.6 NC(=O)C1=CC=CC=N1 M18028 [0,0,0,0,0,1|2,0,0]=3 15 B9R1.6 NC(=O)C1=CC=CN=C1 M16902 [0,0,0,0,0,1|2,0,0]=3 16 B9R1.6 NC(=O)C1=CC=NC=C1 M11951 [0,0,0,0,0,1|3,0,0]=4 17 B9R1.6 NC(=O)C1=NC=CN=C1 M16904 [0,0,0,0,0,1|2,0,0]=3 18 B9R1.6 O=C(O)C1=CC=CC=C1 M15503 [0,0,0,0,0,1|3,0,0]=4 19 B9R1.6 O=C(O)C1=CC=CN=C1 M15214 [0,0,0,0,0,1|2,0,0]=3 20 B9R1.6 O=C(O)C1=NC=CN=C1 M16905 [0,0,0,0,0,1|2,0,0]=3 21 B9R1.6 O=C(O)c1ccccn1 M19678 [0,0,0,0,0,1|2,0,0]=3 22 B9R1.6 O=C(O)c1ccncc1 M22651 [0,0,0,0,0,1|3,0,0]=4 23 B9R1.6 O=C([O-])c1ccccc1 M21192 [0,0,0,0,0,1|3,0,0]=4 24 B9R1.6 O=C([O-])c1ccccn1 M18036 [0,0,0,0,0,1|2,0,0]=3 25 B6R0.3 CC(=O)\C(C)=N\O M15109 [1,0,1,0,0,0|1,0,1]=4 26 B6R1.2 NC1=NC=CS1 M16867 [2,0,0,0,0,0|1,0,0]=3 27 B8R1.1 CC1=CC=C(C=O)O1 M18910 [1,1,0,0,0,0|1,1,0]=4 28 B8R1.11 CSc1nccn1C M22194 [1,1,0,0,0,0|2,0,0]=4 29 B10R1.13 CC(=O)C1=CC=C(C)C=C1 M23388 [0,1,0,0,0,1|2,0,0]=4 30 B10R1.13 CC(=O)C1=CC=C(O)C=C1 M19367 [0,1,0,0,0,1|2,0,0]=4 31 B10R1.13 NC(=O)c1ccc(N)nc1 M20842 [0,1,0,0,0,1|2,0,0]=4 32 B10R1.13 Nc1ccc(C(=O)O)cn1 M21251 [0,1,0,0,0,1|2,0,0]=4 33 B10R1.13 O=C(O)c1ccc(O)nc1 M19612 [0,1,0,0,0,1|2,0,0]=4 34 B10R1.15 CNC(=O)c1ccccc1 M26316 [0,1,0,0,0,1|2,0,0]=4 35 B10R1.15 CNC(=O)c1cccnc1 M20018 [0,1,0,0,0,1|1,0,0]=3 36 B10R1.15 COC(=O)c1ccccn1 M27521 [0,1,0,0,0,1|1,0,0]=3 37 B10R1.15 COC(=O)c1cccnc1 M20301 [0,1,0,0,0,1|1,0,0]=3 38 B10R1.15 NNC(=O)C1=CC=CC=N1 M11949 [0,1,0,0,0,1|2,0,0]=4 39 B10R1.15 NNC(=O)C1=CN=CC=C1 M15011 [0,1,0,0,0,1|2,0,0]=4 40 B10R1.61 CC(=O)C1=CC=CC=C1O M17863 [0,1,0,0,0,1|2,0,0]=4 41 B10R1.61 CC(=O)c1ccccc1C M28091 [0,1,0,0,0,1|2,0,0]=4 42 B10R1.61 NC(=O)C1=NC=CNC1=O M15009 [0,1,0,0,0,1|2,0,0]=4 43 B10R1.61 O=C(O)C1=NC=CC=C1S M24253 [0,1,0,0,0,1|2,0,0]=4 44 B10R1.61 O=C(O)c1ncccc1O M20615 [0,1,0,0,0,1|2,0,0]=4 45 B10R1.54 O=C(O)Cc1nc(Cl)cs1 M20733 [0,1,0,0,0,1|1,0,0]=3 46 B10R1.14 COC(=O)C1=CC(Br)=CN1 M29527 [0,2,0,0,0,0|1,0,1]=4 47 B10R1.14 COC(=O)C1=CC=C(Br)N1 M29538 [0,2,0,0,0,0|1,0,1]=4 48 B8R1.2 C=CC1=CC=CC=N1 M19493 [1,0,0,0,0,1|1,0,1]=4 49 B8R1.2 COc1cnccn1 M24247 [1,0,0,0,0,1|2,0,0]=4 50 B8R1.2 O=CC1=CC=CC=C1 M17745 [1,0,0,0,0,1|2,0,0]=4 51 B10R1.18 CC(=O)NC1=CC=CC=C1 M19489 [0,0,0,0,0,2|2,0,0]=4 52 B10R1.18 CC(=O)OC1=CC=CC=C1 M10882 [0,0,0,0,0,2|2,0,0]=4 53 B10R1.18 O=C(O)CC1=CN=CC=C1 M15439 [0,0,0,0,0,2|2,0,0]=4 54 B10R1.66 CC(=O)OCc1ccco1 M21359 [0,0,0,0,0,2|1,1,0]=4