0 B8R1.11 CC1=C(SC=N1)C=O 8622 [0,0,0,0,0,0|1,0,0]=1 1 B7R1.1 C1=CSC(=C1)C#N 6398 [1,0,0,0,0,0|2,0,1]=4 2 B7R1.1 C1=CSC(=C1)CN 6832 [1,0,0,0,0,0|2,0,1]=4 3 B7R1.1 C1=CSC(=N1)C=O 9389 [1,0,0,0,0,0|3,0,0]=4 4 B7R1.1 c1cc(oc1)C=O F0018 [1,0,0,0,0,0|2,1,0]=4 5 B7R1.1 c1cc(sc1)C=O T0002 [1,0,0,0,0,0|2,0,0]=3 6 B7R1.4 CC1=C(SC=C1)Br 5664 [1,0,0,0,0,0|2,0,0]=3 7 B7R1.4 CC1=C(SC=N1)C 5281 [1,0,0,0,0,0|0,0,1]=2 8 B7R1.4 CC1=CC=NN1C 5243 [1,0,0,0,0,0|2,0,1]=4 9 B9R1.41 C1=CSC(=C1Br)C(=O)O 5474 [0,1,0,0,0,0|3,0,0]=4 10 B9R1.41 C1=CSC(=C1N)C(=O)N 6479 [0,1,0,0,0,0|3,0,0]=4 11 B9R1.41 CC1=C(SC=N1)C(=O)O 8869 [0,1,0,0,0,0|1,0,0]=2 12 B9R1.41 CN1C(=CC=N1)C(=O)O 8611 [0,1,0,0,0,0|3,0,0]=4 13 B9R1.41 Cc1ccoc1C(=O)O M0024 [0,1,0,0,0,0|2,1,0]=4 14 B9R1.2 CC1=CC=CC(=C1)C=O 8187 [0,0,0,0,0,1|3,0,0]=4 15 B9R1.2 CC1=CC=CC(=N1)C=O 10415 [0,0,0,0,0,1|3,0,0]=4 16 B9R1.15 C1=CC(=C(N=C1)N)C=O 9322 [0,0,0,0,0,1|3,0,0]=4 17 B6R1.2 C1=C(N=CS1)Br 9723 [2,0,0,0,0,0|1,0,0]=3 18 B6R1.2 C1=C(NC=N1)Br 10481 [2,0,0,0,0,0|2,0,0]=4 19 B6R1.2 C1=CSC(=C1)Br 5377 [2,0,0,0,0,0|2,0,0]=4 20 B6R1.2 C1=CSC(=C1)Cl 9477 [2,0,0,0,0,0|2,0,0]=4 21 B6R1.2 C1=CSC(=C1)I 9486 [2,0,0,0,0,0|2,0,0]=4 22 B6R1.2 C1=CSC=C1Cl 9478 [2,0,0,0,0,0|2,0,0]=4 23 B6R1.2 C1=NN=C(S1)N 5215 [2,0,0,0,0,0|2,0,0]=4 24 B6R1.2 CC1=CC=CS1 8742 [2,0,0,0,0,0|1,0,1]=4 25 B6R1.2 CC1=CN=CN1 9563 [2,0,0,0,0,0|1,0,1]=4 26 B6R1.2 CC1=CSC=N1 8929 [2,0,0,0,0,0|0,0,0]=2 27 B6R1.2 CN1C=NC=N1 8972 [2,0,0,0,0,0|2,0,0]=4 28 B6R1.2 Cc1cccs1 M0049 [2,0,0,0,0,0|1,0,1]=4 29 B8R1.1 C1=C(SC(=N1)Cl)CCl 9706 [1,1,0,0,0,0|1,0,1]=4 30 B8R1.1 C1=C(SC=C1Br)C=O 8987 [1,1,0,0,0,0|2,0,0]=4 31 B8R1.7 C1=C(NC=N1)C(=O)O 6466 [1,1,0,0,0,0|2,0,0]=4 32 B8R1.7 C1=CSC(=C1)C(=O)O 5487 [1,1,0,0,0,0|2,0,0]=4 33 B8R1.7 C1=CSC(=C1)C(=O)[O-] 8282 [1,1,0,0,0,0|2,0,0]=4 34 B8R1.7 CC(=O)C1=CC=CS1 8482 [1,1,0,0,0,0|1,0,1]=4 35 B8R1.7 CC(=O)C1=CC=CS1 8660 [1,1,0,0,0,0|1,0,1]=4 36 B10R1.61 CC1=C(C=CC=N1)C(=O)O 8461 [0,1,0,0,0,1|2,0,0]=4 37 B10R1.61 CC1=NC=CN=C1C(=O)C 6120 [0,1,0,0,0,1|1,0,1]=4 38 B10R1.59 CC1=C(SC(=N1)C)C(=O)O 8236 [0,2,0,0,0,0|1,0,0]=3 39 B8R1.5 CC1=C(C=CC=N1)Br 5675 [0,0,1,1,0,0|2,0,0]=4 40 B8R1.5 CC1=C(C=CC=N1)N 10626 [0,0,1,1,0,0|2,0,0]=4 41 B8R1.4 C1=CC(=CC(=C1)Br)S 5283 [0,0,1,1,0,0|2,0,0]=4 42 B8R1.4 C1=CC(=NC(=C1)Br)Br 5221 [0,0,1,1,0,0|2,0,0]=4 43 B8R1.4 C1=CC(=NC(=C1)Br)Cl 8069 [0,0,1,1,0,0|2,0,0]=4 44 B8R1.4 C1=CC(=NC(=C1)Cl)F 5672 [0,0,1,1,0,0|2,0,0]=4 45 B8R1.4 C1=CC(=NC(=C1)Cl)N 5316 [0,0,1,1,0,0|2,0,0]=4 46 B8R1.4 C1=CC(=NC(=C1)F)F 10361 [0,0,1,1,0,0|2,0,0]=4 47 B8R1.4 C1=CC(=NC(=C1)F)N 5229 [0,0,1,1,0,0|2,0,0]=4 48 B8R1.4 C1=CC(=NC(=C1)N)N 6752 [0,0,1,1,0,0|2,0,0]=4 49 B8R1.4 CC1=CC(=CC=C1)Br 9432 [0,0,1,1,0,0|2,0,0]=4 50 B8R1.4 CC1=CC(=CC=C1)I 8771 [0,0,1,1,0,0|2,0,0]=4 51 B8R1.4 CC1=NC(=CC=C1)Br 5660 [0,0,1,1,0,0|1,0,0]=3 52 B8R1.4 CC1=NC(=CC=C1)Cl 5070 [0,0,1,1,0,0|1,0,0]=3 53 B8R1.4 CC1=NC(=CC=C1)F 9658 [0,0,1,1,0,0|1,0,0]=3 54 B8R1.4 CC1=NC(=NC=C1)Br B1240 [0,0,1,1,0,0|2,0,0]=4 55 B8R1.4 CC1=NC(=NC=C1)Cl 5673 [0,0,1,1,0,0|2,0,0]=4 56 B8R1.4 CC1=NC=CC(=C1)N 6613 [0,0,1,1,0,0|2,0,0]=4 57 B8R1.4 Cc1ccnc(n1)N A0244 [0,0,1,1,0,0|2,0,0]=4 58 B8R1.4 Cc1ccnc(n1)O H0124 [0,0,1,1,0,0|1,1,0]=4 59 B10R2.7 C1=CC2=C(NC=C2)N=C1 10095 [0,0,0,1,0,1|2,0,0]=4