0 B8R1.7 CC(=O)C1=NC=CS1 M24117 [0,0,0,0,0,0|1,0,1]=2 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|2,0,0]=2 3 B8R1.7 O=C(O)c1ccoc1 M20037 [0,0,0,0,0,0|3,0,0]=3 4 B8R1.7 O=C(O)c1cnsc1 M20297 [0,0,0,0,0,0|4,0,0]=4 5 B8R1.7 O=[N+]([O-])C1=NC=CN1 M18736 [0,0,0,0,0,0|3,0,0]=3 6 B7R1.1 O=Cc1ccco1 M20306 [1,0,0,0,0,0|1,0,0]=2 7 B9R1.11 COC(=O)c1ccco1 M21355 [0,1,0,0,0,0|1,0,0]=2 8 B9R1.35 CC1=NC=C([N+](=O)[O-])N1 M15664 [0,1,0,0,0,0|3,0,0]=4 9 B9R1.35 O=C(O)C1=CC=C(Br)N1 M29567 [0,1,0,0,0,0|1,0,0]=2 10 B9R1.41 NC(=O)C1=C(N)N=CN1 M13390 [0,1,0,0,0,0|2,0,0]=3 11 B9R1.41 NC(=O)C1=C(N)NC=N1 M14239 [0,1,0,0,0,0|2,0,1]=4 12 B7R0.4 C\C=C\C=C\C(=O)O M21338 [0,0,1,0,0,0|2,0,0]=3 13 B7R0.4 C\C=C\C=C\C(=O)[O-] M19582 [0,0,1,0,0,0|2,0,0]=3 14 B7R0.5 C=CC[C@H](N)C(=O)O M28117 [0,0,1,0,0,0|1,0,2]=4 15 B9R1.6 CC(=O)c1ccccc1 M20888 [0,0,0,0,0,1|1,0,0]=2 16 B9R1.6 CC(=O)c1cnccn1 M20258 [0,0,0,0,0,1|0,0,1]=2 17 B9R1.6 C[C@H](O)c1ccccc1 M19564 [0,0,0,0,0,1|1,0,2]=4 18 B9R1.6 N=C(N)c1ccccc1 M21570 [0,0,0,0,0,1|3,0,0]=4 19 B9R1.6 NC(=O)C1=CC=CC=C1 M18793 [0,0,0,0,0,1|2,0,0]=3 20 B9R1.6 NC(=O)C1=CC=CC=N1 M18028 [0,0,0,0,0,1|1,0,1]=3 21 B9R1.6 NC(=O)C1=CC=CN=C1 M16902 [0,0,0,0,0,1|1,0,1]=3 22 B9R1.6 NC(=O)C1=CC=NC=C1 M11951 [0,0,0,0,0,1|2,0,0]=3 23 B9R1.6 NC(=O)C1=NC=CN=C1 M16904 [0,0,0,0,0,1|1,0,1]=3 24 B9R1.6 NC(=S)C1=CC=NC=C1 M13498 [0,0,0,0,0,1|2,1,0]=4 25 B9R1.6 O=C(O)C1=CC=CC=C1 M15503 [0,0,0,0,0,1|2,0,0]=3 26 B9R1.6 O=C(O)C1=CC=CN=C1 M15214 [0,0,0,0,0,1|1,0,1]=3 27 B9R1.6 O=C(O)C1=CCCNC1 M20972 [0,0,0,0,0,1|1,0,2]=4 28 B9R1.6 O=C(O)C1=NC=CN=C1 M16905 [0,0,0,0,0,1|1,0,1]=3 29 B9R1.6 O=C(O)c1ccccn1 M19678 [0,0,0,0,0,1|1,0,1]=3 30 B9R1.6 O=C(O)c1ccncc1 M22651 [0,0,0,0,0,1|2,0,0]=3 31 B9R1.6 O=C([O-])c1ccccc1 M21192 [0,0,0,0,0,1|2,0,0]=3 32 B9R1.6 O=C([O-])c1ccccn1 M18036 [0,0,0,0,0,1|1,0,1]=3 33 B9R1.6 O=[PH](O)c1ccccc1 M27267 [0,0,0,0,0,1|3,0,0]=4 34 B8R1.1 CC1=CC=C(C=O)O1 M18910 [1,1,0,0,0,0|1,0,0]=3 35 B8R1.8 NCCC1=CN=CN1 M14782 [1,1,0,0,0,0|1,0,1]=4 36 B8R1.11 CSc1nccn1C M22194 [1,1,0,0,0,0|2,0,0]=4 37 B10R1.13 CC(=O)C1=CC=C(C)C=C1 M23388 [0,1,0,0,0,1|1,0,0]=3 38 B10R1.13 CC(=O)C1=CC=C(O)C=C1 M19367 [0,1,0,0,0,1|1,0,0]=3 39 B10R1.13 Cc1ccc(C(=O)O)cc1 M22657 [0,1,0,0,0,1|2,0,0]=4 40 B10R1.13 NC(=O)c1ccc(N)nc1 M20842 [0,1,0,0,0,1|1,0,1]=4 41 B10R1.13 NC1=CC=C(C(=O)O)C=C1 M12088 [0,1,0,0,0,1|2,0,0]=4 42 B10R1.13 Nc1ccc(C(=O)O)cn1 M21251 [0,1,0,0,0,1|1,0,1]=4 43 B10R1.13 O=C(O)C1=CC=C(O)C=C1 M19308 [0,1,0,0,0,1|2,0,0]=4 44 B10R1.13 O=C(O)c1ccc(O)nc1 M19612 [0,1,0,0,0,1|1,0,1]=4 45 B10R1.13 O=C1C=CC(C(=O)O)=CO1 M21279 [0,1,0,0,0,1|2,0,0]=4 46 B10R1.15 CNC(=O)c1ccccc1 M26316 [0,1,0,0,0,1|1,0,0]=3 47 B10R1.15 CNC(=O)c1cccnc1 M20018 [0,1,0,0,0,1|0,0,1]=3 48 B10R1.15 COC(=O)C1=CCCNC1 M20598 [0,1,0,0,0,1|0,0,2]=4 49 B10R1.15 COC(=O)c1ccccn1 M27521 [0,1,0,0,0,1|0,0,1]=3 50 B10R1.15 COC(=O)c1cccnc1 M20301 [0,1,0,0,0,1|0,0,1]=3 51 B10R1.15 NNC(=O)C1=CC=CC=N1 M11949 [0,1,0,0,0,1|1,0,1]=4 52 B10R1.15 NNC(=O)C1=CC=NC=C1 M14975 [0,1,0,0,0,1|2,0,0]=4 53 B10R1.15 NNC(=O)C1=CN=CC=C1 M15011 [0,1,0,0,0,1|1,0,1]=4 54 B10R1.15 O=CC(=O)c1ccccc1 M28183 [0,1,0,0,0,1|1,0,1]=4 55 B10R1.61 CC(=O)C1=CC=CC=C1O M17863 [0,1,0,0,0,1|1,0,0]=3 56 B10R1.61 CC(=O)c1ccccc1C M28091 [0,1,0,0,0,1|1,0,0]=3 57 B10R1.61 Cc1ccccc1C(=O)O M21382 [0,1,0,0,0,1|2,0,0]=4 58 B10R1.61 NC(=O)C1=CC=CC=C1O M15487 [0,1,0,0,0,1|2,0,0]=4 59 B10R1.61 NC(=O)C1=NC=CNC1=O M15009 [0,1,0,0,0,1|1,0,1]=4 60 B10R1.61 Nc1ccccc1C(=O)O M19857 [0,1,0,0,0,1|2,0,0]=4 61 B10R1.61 O=C(O)C1=CC=CC=C1I M24907 [0,1,0,0,0,1|2,0,0]=4 62 B10R1.61 O=C(O)C1=CC=CC=C1O M15674 [0,1,0,0,0,1|2,0,0]=4 63 B10R1.61 O=C(O)C1=NC=CC=C1S M24253 [0,1,0,0,0,1|1,0,1]=4 64 B10R1.61 O=C(O)c1ncccc1O M20615 [0,1,0,0,0,1|1,0,1]=4 65 B10R1.61 O=C([O-])C1=CC=CC=C1O M14942 [0,1,0,0,0,1|2,0,0]=4 66 B10R1.113 C[n+]1cccc(C(=O)O)c1 M18902 [0,1,0,0,0,1|1,0,1]=4 67 B10R1.113 C[n+]1cccc(C(=O)[O-])c1 M18756 [0,1,0,0,0,1|1,0,1]=4 68 B10R1.113 C[n+]1cccc(C(N)=O)c1 M19773 [0,1,0,0,0,1|1,0,1]=4 69 B10R1.113 Cc1cccc(C(=O)Cl)c1 M21101 [0,1,0,0,0,1|2,0,0]=4 70 B10R1.113 NC(=O)C1=CC(N)=CC=C1 M14208 [0,1,0,0,0,1|2,0,0]=4 71 B10R1.113 NC(=O)C1=C[N+]([O-])=CC=C1 M13105 [0,1,0,0,0,1|1,0,1]=4 72 B10R1.113 O=C(O)C1=CC(Br)=CC=C1 M29526 [0,1,0,0,0,1|2,0,0]=4 73 B10R1.113 O=C(O)C1=C[N+]([O-])=CC=C1 M13693 [0,1,0,0,0,1|1,0,1]=4 74 B10R1.113 O=C(O)c1cccc(O)c1 M19679 [0,1,0,0,0,1|2,0,0]=4 75 B10R1.14 COC(=O)C1=CC(Br)=CN1 M29527 [0,2,0,0,0,0|0,0,0]=2 76 B10R1.14 COC(=O)C1=CC=C(Br)N1 M29538 [0,2,0,0,0,0|0,0,0]=2 77 B10R1.31 O=C(O)c1ccc(CO)o1 M20048 [0,2,0,0,0,0|2,0,0]=4 78 B10R1.58 O=C(O)C1=CC(Br)=C(Br)N1 M29536 [0,2,0,0,0,0|1,0,0]=3 79 B8R1.5 CC1=C(O)C=CC=N1 M23315 [0,0,1,1,0,0|2,0,0]=4 80 B8R1.5 NC1=CC=CC=C1I M24615 [0,0,1,1,0,0|1,0,1]=4 81 B8R1.5 Nc1ccccc1O M19714 [0,0,1,1,0,0|0,0,2]=4 82 B8R1.2 C=CC1=CC=CC=N1 M19493 [1,0,0,0,0,1|0,0,2]=4 83 B8R1.2 COc1ccccc1 M20226 [1,0,0,0,0,1|2,0,0]=4 84 B8R1.2 COc1cnccn1 M24247 [1,0,0,0,0,1|1,0,1]=4 85 B8R1.2 O=CC1=CC=CC=C1 M17745 [1,0,0,0,0,1|1,0,0]=3 86 B10R1.18 CC(=O)NC1=CC=CC=C1 M19489 [0,0,0,0,0,2|1,0,0]=3 87 B10R1.18 CC(=O)OC1=CC=CC=C1 M10882 [0,0,0,0,0,2|1,0,0]=3 88 B10R1.18 CC(=S)Nc1ccccc1 M27241 [0,0,0,0,0,2|1,1,0]=4 89 B10R1.18 O=C(O)CC1=CN=CC=C1 M15439 [0,0,0,0,0,2|1,0,1]=4 90 B10R1.18 O=C(O)Cc1ccccc1 M19689 [0,0,0,0,0,2|2,0,0]=4 91 B10R1.66 CC(=O)OCc1ccco1 M21359 [0,0,0,0,0,2|1,0,0]=3