0 B7R1.1 O=Cc1ccco1 M20306 [0,0,0,0,0,0|1,0,1]=2 1 B6R1.2 CC1=CNN=C1 M15874 [1,0,0,0,0,0|3,0,0]=4 2 B6R1.2 CN1C=CN=C1 M15328 [1,0,0,0,0,0|3,0,0]=4 3 B6R1.2 NC1=NC=CS1 M16867 [1,0,0,0,0,0|2,1,0]=4 4 B8R1.1 CC1=CC=C(C=O)O1 M18910 [0,1,0,0,0,0|1,0,1]=3 5 B8R1.1 CCC1CCC(=O)O1 M21388 [0,1,0,0,0,0|0,0,3]=4 6 B8R1.1 NCc1cc(=O)no1 M27306 [0,1,0,0,0,0|2,0,0]=3 7 B8R1.7 CC(=O)C1=NC=CS1 M24117 [0,1,0,0,0,0|1,1,1]=4 8 B8R1.7 O=C(O)c1ccco1 M20299 [0,1,0,0,0,0|1,0,1]=3 9 B8R1.8 NCCC1=CN=CN1 M14782 [0,1,0,0,0,0|2,0,0]=3 10 B8R1.8 NCCC1=CNC=N1 M18704 [0,1,0,0,0,0|2,0,0]=3 11 B8R1.11 CSc1nccn1C M22194 [0,1,0,0,0,0|3,0,0]=4 12 B6R0.6 CCC\C=C\C=O M21392 [0,0,1,0,0,0|0,0,2]=3 13 B6R0.6 CC\C=C/CCO M27539 [0,0,1,0,0,0|0,0,2]=3 14 B8R1.2 C=CC1=CC=CC=N1 M19493 [0,0,0,0,0,1|1,0,2]=4 15 B8R1.2 COc1ccccc1 M20226 [0,0,0,0,0,1|2,0,0]=3 16 B8R1.2 COc1cnccn1 M24247 [0,0,0,0,0,1|2,0,0]=3 17 B8R1.2 N#Cc1ncccn1 M20858 [0,0,0,0,0,1|2,0,1]=4 18 B8R1.2 NCC1=CC=CN=C1 M14288 [0,0,0,0,0,1|2,0,0]=3 19 B8R1.2 NCc1ccccc1 M19712 [0,0,0,0,0,1|2,0,0]=3 20 B8R1.2 O=CC1=CC=CC=C1 M17745 [0,0,0,0,0,1|2,0,1]=4 21 B8R1.2 OCC1=CC=CC=C1 M10041 [0,0,0,0,0,1|2,0,0]=3 22 B8R1.2 OCC1=CC=CC=N1 M15162 [0,0,0,0,0,1|2,0,0]=3 23 B8R1.2 OCC1=CN=CC=C1 M10048 [0,0,0,0,0,1|2,0,0]=3 24 B5R0.1 C\C=C\C(=O)O M19987 [1,0,1,0,0,0|1,0,1]=4 25 B5R1.1 C1=COCC1 M10663 [2,0,0,0,0,0|0,0,2]=4 26 B5R1.1 C1=CON=C1 M19338 [2,0,0,0,0,0|1,0,0]=3 27 B7R0.4 C\C=C\C=C\C(=O)O M21338 [0,1,1,0,0,0|0,0,1]=3 28 B7R0.4 C\C=C\C=C\C(=O)[O-] M19582 [0,1,1,0,0,0|0,0,2]=4 29 B7R1.2 CC1=CC(N)=NO1 M10297 [1,1,0,0,0,0|1,0,0]=3 30 B7R1.2 CC1=CCC(=O)O1 M21296 [1,1,0,0,0,0|0,0,1]=3 31 B7R1.2 Cc1ccn(C)n1 M28333 [1,1,0,0,0,0|2,0,0]=4 32 B7R1.2 Cn1ccc(N)n1 M20726 [1,1,0,0,0,0|2,0,0]=4 33 B7R1.2 O=C1C=CC(=O)N1 M19624 [1,1,0,0,0,0|2,0,0]=4 34 B7R1.4 Cn1sccc1=O M27154 [1,1,0,0,0,0|1,1,0]=4 35 B9R1.1 CCc1ccc(O)cc1 M20523 [0,1,0,0,0,1|1,0,0]=3 36 B9R1.1 COC1=CC=C(F)C=C1 M14546 [0,1,0,0,0,1|2,0,0]=4 37 B9R1.1 COC1=CC=C(O)C=C1 M12104 [0,1,0,0,0,1|2,0,0]=4 38 B9R1.1 NCc1ccc(O)cc1 M27368 [0,1,0,0,0,1|2,0,0]=4 39 B9R1.1 OCC1=CC=C(O)C=C1 M18916 [0,1,0,0,0,1|2,0,0]=4 40 B9R1.1 OCc1ccc(O)cn1 M28306 [0,1,0,0,0,1|2,0,0]=4 41 B9R1.2 CNC1=CC=CC(C)=C1 M15666 [0,1,0,0,0,1|2,0,0]=4 42 B9R1.2 NCc1ccnc(Cl)c1 M20701 [0,1,0,0,0,1|2,0,0]=4 43 B9R1.2 OCc1cccc(O)c1 M19645 [0,1,0,0,0,1|2,0,0]=4 44 B9R1.2 [O-][N+]1=CC=CC(CO)=C1 M15672 [0,1,0,0,0,1|2,0,0]=4 45 B9R1.6 CC(=O)c1ccccc1 M20888 [0,1,0,0,0,1|1,0,1]=4 46 B9R1.6 CC(=O)c1cnccn1 M20258 [0,1,0,0,0,1|1,0,1]=4 47 B9R1.6 C[C@H](O)c1ccccc1 M19564 [0,1,0,0,0,1|1,0,0]=3 48 B9R1.8 CCOC1=CC=CC=C1 M23245 [0,1,0,0,0,1|1,0,0]=3 49 B9R1.8 CNCc1ccccc1 M21326 [0,1,0,0,0,1|1,0,0]=3 50 B9R1.8 NCCc1ccccc1 M18943 [0,1,0,0,0,1|1,0,0]=3 51 B9R1.8 NCCc1ccccc1 M20880 [0,1,0,0,0,1|1,0,0]=3 52 B9R1.8 NCCc1ccccn1 M24275 [0,1,0,0,0,1|1,0,0]=3 53 B9R1.8 O=CCC1=CC=CC=C1 M17893 [0,1,0,0,0,1|1,0,1]=4 54 B9R1.8 OCCC1=CC=CC=C1 M15237 [0,1,0,0,0,1|1,0,0]=3 55 B9R1.8 OCCC1=CC=CC=N1 M10186 [0,1,0,0,0,1|1,0,0]=3 56 B9R1.15 COC1=CC=CC=C1O M16473 [0,1,0,0,0,1|2,0,0]=4 57 B9R1.15 NCc1ccccc1O M28366 [0,1,0,0,0,1|2,0,0]=4 58 B9R1.15 OCc1ccccc1O M16468 [0,1,0,0,0,1|2,0,0]=4 59 B9R1.7 CN1C=NC(CCN)=C1 M22893 [0,2,0,0,0,0|2,0,0]=4 60 B9R1.21 O=Cc1ccc(CO)o1 M18981 [0,2,0,0,0,0|1,0,0]=3 61 B9R1.11 COC(=O)c1ccco1 M21355 [0,2,0,0,0,0|0,0,1]=3 62 B9R1.33 CC1=C(CCCl)SC=N1 M26108 [0,2,0,0,0,0|1,1,0]=4 63 B9R1.33 Cc1ncsc1CCCl M24511 [0,2,0,0,0,0|1,1,0]=4 64 B9R1.33 Cn1cncc1CCN M19737 [0,2,0,0,0,0|2,0,0]=4 65 B9R1.27 CCN1C(=O)C=CC1=O M11165 [0,2,0,0,0,0|2,0,0]=4 66 B7R1.3 OC1=CC=CC=C1 M19463 [0,0,1,1,0,0|0,0,2]=4