0 B7R1.2 C1C(=O)NC(=O)S1 9422 [0,0,0,0,0,0|3,0,0]=3 1 B7R1.2 C1C(=O)NC(=S)N1 8467 [0,0,0,0,0,0|3,0,0]=3 2 B7R1.2 C1C(=O)NC(=S)S1 10130 [0,0,0,0,0,0|3,0,0]=3 3 B7R1.2 C1CC(=O)CC1=O 5093 [0,0,0,0,0,0|1,0,1]=2 4 B7R1.2 CC1=CC(=NN1)C 10496 [0,0,0,0,0,0|3,0,0]=3 5 B7R1.2 CC1=CC(=NO1)C 9870 [0,0,0,0,0,0|3,0,0]=3 6 B7R1.2 CC1=CC(=O)NO1 9631 [0,0,0,0,0,0|2,0,0]=2 7 B7R1.2 CC1=CC=C(S1)Br 6601 [0,0,0,0,0,0|2,0,2]=4 8 B7R1.2 CC1=CSC(=N1)C 6124 [0,0,0,0,0,0|3,0,1]=4 9 B7R1.2 CC1=CSC(=N1)N 9596 [0,0,0,0,0,0|3,0,1]=4 10 B7R1.2 CC1=NNC(=S)S1 9556 [0,0,0,0,0,0|3,1,0]=4 11 B7R1.2 CC1=NSC(=N1)N 9028 [0,0,0,0,0,0|4,0,0]=4 12 B7R1.2 Cc1cc(n[nH]1)C D0196 [0,0,0,0,0,0|3,0,0]=3 13 B7R1.2 Cc1csc(n1)C D0198 [0,0,0,0,0,0|3,0,1]=4 14 B6R1.2 C1=C(NN=C1)N 5250 [1,0,0,0,0,0|3,0,0]=4 15 B6R1.2 C1=CON=C1N 6722 [1,0,0,0,0,0|3,0,0]=4 16 B6R1.2 C1=CSC(=C1)Br 5377 [1,0,0,0,0,0|2,0,1]=4 17 B6R1.2 C1=CSC(=C1)Cl 9477 [1,0,0,0,0,0|2,0,1]=4 18 B6R1.2 C1=CSC(=C1)I 9486 [1,0,0,0,0,0|2,0,1]=4 19 B6R1.2 C1=CSC=C1Cl 9478 [1,0,0,0,0,0|2,0,1]=4 20 B6R1.2 C1CC(=O)C=C1 9804 [1,0,0,0,0,0|0,0,0]=1 21 B6R1.2 C1CC(=O)NC1 P0006 [1,0,0,0,0,0|1,0,1]=3 22 B6R1.2 C1CC(=O)OC1 8838 [1,0,0,0,0,0|1,0,1]=3 23 B6R1.2 C1CCC(=O)C1 9600 [1,0,0,0,0,0|0,0,2]=3 24 B6R1.2 C1CNC(=O)N1 6785 [1,0,0,0,0,0|2,0,1]=4 25 B6R1.2 CC1=CC=CS1 8742 [1,0,0,0,0,0|1,0,1]=3 26 B6R1.2 CC1=CC=NN1 8083 [1,0,0,0,0,0|2,0,0]=3 27 B6R1.2 CC1=CN=CN1 9563 [1,0,0,0,0,0|2,0,1]=4 28 B6R1.2 CC1=CSC=N1 8929 [1,0,0,0,0,0|2,0,1]=4 29 B6R1.2 Cc1cccs1 M0049 [1,0,0,0,0,0|1,0,1]=3 30 B8R1.1 C1=C(SC=C1Br)C=O 8987 [0,1,0,0,0,0|2,0,1]=4 31 B8R1.1 C1CC(=O)N[C@@H]1CO 10499 [0,1,0,0,0,0|1,0,1]=3 32 B8R1.1 C1CC(=O)N[C@H]1CO 9353 [0,1,0,0,0,0|1,0,1]=3 33 B8R1.1 CC1=NOC(=C1)CO M0741 [0,1,0,0,0,0|2,0,1]=4 34 B8R1.1 CN1C=C(C=N1)C=O 8131 [0,1,0,0,0,0|2,0,1]=4 35 B8R1.50 C1CC(=O)N(C1=O)Cl 10062 [0,1,0,0,0,0|2,0,0]=3 36 B8R1.50 C1CC(=O)N(C1=O)I 9964 [0,1,0,0,0,0|2,0,0]=3 37 B8R1.50 CC1=C(C(=NO1)C)I 5030 [0,1,0,0,0,0|3,0,0]=4 38 B8R1.50 CN1CCN(C1=O)C 6841 [0,1,0,0,0,0|3,0,0]=4 39 B8R1.50 CN1CC[N+](=C1Cl)C 8707 [0,1,0,0,0,0|3,0,0]=4 40 B6R0.1 CCOC(=O)CN 10010 [0,0,1,0,0,0|2,0,1]=4 41 B6R0.2 CC(=CC(=O)O)C 9276 [0,0,1,0,0,0|1,0,0]=2 42 B6R0.2 CN(C)CC(=O)O 5083 [0,0,1,0,0,0|2,0,1]=4 43 B6R0.4 C(CC(=O)O)CN 6222 [0,0,1,0,0,0|2,0,1]=4 44 B6R0.4 C=CCCC(=O)O 5031 [0,0,1,0,0,0|1,0,1]=3 45 B6R0.4 CCCCC(=O)C 9447 [0,0,1,0,0,0|0,0,2]=3 46 B8R1.3 C1=C(C=NC(=O)N1)Br 10164 [0,0,0,0,0,1|2,0,1]=4 47 B8R1.3 C1=CC(=O)NC=C1Br 8266 [0,0,0,0,0,1|1,0,2]=4 48 B8R1.3 C1=CC(=O)NC=C1Cl 10450 [0,0,0,0,0,1|1,0,2]=4 49 B8R1.3 C1=CC(=O)NC=C1F 8617 [0,0,0,0,0,1|1,0,2]=4 50 B8R1.3 C1CC(=O)CCC1O 10634 [0,0,0,0,0,1|1,0,2]=4 51 B8R1.3 CC1=CN=C(C=C1)Br 9393 [0,0,0,0,0,1|1,0,2]=4 52 B8R1.3 CC1=CN=C(C=C1)F 5449 [0,0,0,0,0,1|1,0,2]=4 53 B8R1.3 CC1=CNC(=O)C=C1 9951 [0,0,0,0,0,1|0,0,2]=3 54 B8R1.3 CC1=NC=C(C=C1)Br 5076 [0,0,0,0,0,1|1,0,2]=4 55 B8R1.3 CC1=NC=C(C=C1)N 10240 [0,0,0,0,0,1|1,0,2]=4 56 B8R1.3 CN1CCC(=O)CC1 6766 [0,0,0,0,0,1|1,0,1]=3 57 B8R1.3 CN1CCC(=O)CC1 M0015 [0,0,0,0,0,1|1,0,1]=3 58 B8R1.4 C1=CNC(=O)C=C1O 10547 [0,0,0,0,0,1|1,0,2]=4 59 B8R1.4 C1CC(=CC(=O)C1)N 8165 [0,0,0,0,0,1|1,0,0]=2 60 B8R1.4 C1CC(=O)CC(=O)C1 10153 [0,0,0,0,0,1|1,0,1]=3 61 B8R1.4 C1CNC(=O)CC1=O 9532 [0,0,0,0,0,1|1,0,1]=3 62 B8R1.4 CC1=CC(=CC=C1)Br 9432 [0,0,0,0,0,1|1,0,2]=4 63 B8R1.4 CC1=CC(=CC=C1)I 8771 [0,0,0,0,0,1|1,0,2]=4 64 B8R1.4 CC1=CC(=CN=C1)N 8645 [0,0,0,0,0,1|1,0,2]=4 65 B8R1.4 CC1=CC(=NC=C1)Br 9012 [0,0,0,0,0,1|1,0,2]=4 66 B8R1.4 CC1=CC(=NC=C1)Cl 5069 [0,0,0,0,0,1|1,0,2]=4 67 B8R1.4 CC1=CC(=NC=C1)F 5561 [0,0,0,0,0,1|1,0,2]=4 68 B8R1.4 CC1=CC(=NC=C1)F 6308 [0,0,0,0,0,1|1,0,2]=4 69 B8R1.4 CC1=NC=CC(=C1)N 6613 [0,0,0,0,0,1|1,0,2]=4 70 B5R1.1 C1=CNN=C1 9931 [2,0,0,0,0,0|2,0,0]=4 71 B5R1.1 C1=CON=C1 6747 [2,0,0,0,0,0|2,0,0]=4 72 B5R1.1 c1c[nH]nc1 P0008 [2,0,0,0,0,0|2,0,0]=4 73 B7R0.5 CCOC(=O)[C@H](C)O 9449 [0,1,1,0,0,0|1,0,1]=4 74 B7R0.7 CCOC(=O)CCN 8696 [0,1,1,0,0,0|1,0,1]=4 75 B7R0.9 CC(=O)OC(C)(C)C 6849 [0,1,1,0,0,0|1,0,1]=4 76 B7R0.16 CN(C)C(=O)C(=O)O 8405 [0,1,1,0,0,0|2,0,0]=4 77 B7R0.6 C(CC(=O)O)C(=O)O 5823 [0,1,1,0,0,0|2,0,0]=4 78 B7R0.6 CC(=O)CCC(=O)O 6824 [0,1,1,0,0,0|1,0,0]=3 79 B7R1.1 C1=CSC(=C1)CN 6832 [1,1,0,0,0,0|1,0,1]=4 80 B7R1.1 c1cc(oc1)C=O F0018 [1,1,0,0,0,0|1,0,1]=4 81 B7R1.1 c1cc(oc1)CN F0590 [1,1,0,0,0,0|1,0,1]=4 82 B7R1.1 c1cc(sc1)C=O T0002 [1,1,0,0,0,0|1,0,1]=4 83 B7R1.1 o1c(ccc1)CN F0591 [1,1,0,0,0,0|1,0,1]=4 84 B7R1.4 C1COC(=O)C1Br 8284 [1,1,0,0,0,0|1,0,1]=4 85 B7R1.4 CC1=C(C=NN1)Br 6719 [1,1,0,0,0,0|2,0,0]=4 86 B7R1.4 CC1=C(SC=C1)Br 5664 [1,1,0,0,0,0|1,0,1]=4 87 B7R1.4 CC1=CC=NN1C 5243 [1,1,0,0,0,0|2,0,0]=4 88 B7R1.4 CC1C(=O)CCO1 10277 [1,1,0,0,0,0|1,0,1]=4 89 B7R1.4 CN1CCCC1=O 5092 [1,1,0,0,0,0|1,0,1]=4 90 B7R1.4 CN1CCCC1=O M0011 [1,1,0,0,0,0|1,0,1]=4 91 B9R1.69 C1CC(=O)NC(=O)C1N 10503 [0,1,0,0,0,1|1,0,1]=4 92 B9R1.2 CC1=CC=CC(=C1)C=O 8187 [0,1,0,0,0,1|0,0,2]=4 93 B9R1.3 CC1=C(C(=O)C=CO1)O 5716 [0,1,0,0,0,1|0,0,2]=4 94 B9R1.34 CC1=CC(=O)C=C(N1)C 6464 [0,1,0,0,0,1|0,0,2]=4 95 B9R1.34 CC1=CC(=O)NC(=O)N1 6750 [0,1,0,0,0,1|1,0,1]=4 96 B9R1.34 CC1=CC(=O)NC(=S)N1 10005 [0,1,0,0,0,1|1,0,1]=4 97 B9R1.34 CC1=CC(=O)NC(=S)N1 9420 [0,1,0,0,0,1|1,0,1]=4 98 B9R1.38 CC1(CC(=O)OC1=O)C 6111 [0,2,0,0,0,0|2,0,0]=4 99 B7R1.3 C1CC=CC(C1)Br 8970 [0,0,1,1,0,0|1,0,1]=4 100 B7R1.3 C1CCC(=O)CC1 5327 [0,0,1,1,0,0|0,0,2]=4 101 B7R1.18 C1C(CN1)C(=O)O 10615 [0,0,1,1,0,0|2,0,0]=4 102 B7R1.18 C1CC(C1)C(=O)O 8209 [0,0,1,1,0,0|1,0,1]=4 103 B5R1.2 C1CC(=O)C1 5717 [1,0,0,0,1,0|0,0,1]=3