0 B6R1.2 C1CC(=O)C=C1 9804 [0,0,0,0,0,0|1,0,1]=2 1 B6R1.2 C1CC(=O)NC1 P0006 [0,0,0,0,0,0|1,0,0]=1 2 B6R1.2 C1CC(=O)OC1 8838 [0,0,0,0,0,0|0,0,0]=0 3 B6R1.2 C1CCC(=O)C1 9600 [0,0,0,0,0,0|1,0,0]=1 4 B6R1.2 C1CCC(C1)Br 6579 [0,0,0,0,0,0|2,0,1]=3 5 B6R1.2 C1CNC(=O)N1 6785 [0,0,0,0,0,0|2,0,0]=2 6 B6R1.2 C1COCC1O 5705 [0,0,0,0,0,0|2,0,2]=4 7 B6R1.2 C1COCC1O 6234 [0,0,0,0,0,0|2,0,2]=4 8 B6R1.2 C1C[NH2+]C[C@H]1O 10482 [0,0,0,0,0,0|2,0,2]=4 9 B5R1.1 C1=CON=C1 6747 [1,0,0,0,0,0|1,0,2]=4 10 B5R1.1 C1CCOC1 5749 [1,0,0,0,0,0|0,0,1]=2 11 B7R1.1 C1CCC(C1)CO 8627 [0,1,0,0,0,0|1,0,2]=4 12 B7R1.1 c1cc(oc1)C=O F0018 [0,1,0,0,0,0|0,0,3]=4 13 B7R1.2 C1C(=O)NC(=O)S1 9422 [0,1,0,0,0,0|1,1,1]=4 14 B7R1.2 C1C(=O)NC(=S)N1 8467 [0,1,0,0,0,0|2,0,1]=4 15 B7R1.2 C1C(=O)NC(=S)S1 10130 [0,1,0,0,0,0|2,0,1]=4 16 B7R1.2 C1CC(=O)CC1=O 5093 [0,1,0,0,0,0|1,0,1]=3 17 B7R1.4 C1COC(=O)C1Br 8284 [0,1,0,0,0,0|0,0,0]=1 18 B7R1.4 CC1C(=O)CCO1 10277 [0,1,0,0,0,0|2,0,0]=3 19 B7R1.4 CN1CCCC1=O 5092 [0,1,0,0,0,0|1,0,0]=2 20 B7R1.4 CN1CCCC1=O M0011 [0,1,0,0,0,0|1,0,0]=2 21 B5R0.1 C(C#N)C(=O)N 6851 [0,0,1,0,0,0|2,0,1]=4 22 B5R0.2 C(CCN)CN 8513 [0,0,1,0,0,0|2,0,1]=4 23 B5R0.2 C(CCl)N=C=O 8994 [0,0,1,0,0,0|2,0,1]=4 24 B5R0.2 COCCCBr 9602 [0,0,1,0,0,0|3,0,0]=4 25 B5R0.3 C(C(=O)CCl)Cl D0044 [0,0,1,0,0,0|3,0,0]=4 26 B5R1.2 C1C(CN1)O 5077 [0,0,0,0,1,0|1,0,2]=4 27 B5R1.2 C1CC(=O)C1 5717 [0,0,0,0,1,0|0,0,0]=1 28 B7R1.3 C1CC(CNC1)O 10421 [0,0,0,0,0,1|1,0,2]=4 29 B7R1.3 C1CC=CC(C1)Br 8970 [0,0,0,0,0,1|2,0,1]=4 30 B7R1.3 C1CCC(=O)CC1 5327 [0,0,0,0,0,1|1,0,0]=2 31 B7R1.3 C1CCC(CC1)F 8957 [0,0,0,0,0,1|2,0,1]=4 32 B7R1.3 C1CNC(=O)CN1 8468 [0,0,0,0,0,1|1,0,0]=2 33 B7R1.3 C1CNCCC1=O 10646 [0,0,0,0,0,1|1,0,0]=2 34 B7R1.3 C1CNCCC1=O 8608 [0,0,0,0,0,1|1,0,0]=2 35 B7R1.3 C1CNCCC1F 9573 [0,0,0,0,0,1|2,0,1]=4 36 B7R1.3 C1CNCCC1O 10611 [0,0,0,0,0,1|1,0,2]=4 37 B7R1.3 C1CNCCC1O 5693 [0,0,0,0,0,1|1,0,2]=4 38 B7R1.3 C1COCCC1=O 9746 [0,0,0,0,0,1|1,0,0]=2 39 B7R1.3 C1COCCC1N 8234 [0,0,0,0,0,1|2,0,1]=4 40 B7R1.3 C1COCCC1N 9213 [0,0,0,0,0,1|2,0,1]=4 41 B7R1.3 CN1CCNCC1 9747 [0,0,0,0,0,1|3,0,0]=4 42 B7R1.3 CN1CCNCC1 M0081 [0,0,0,0,0,1|3,0,0]=4 43 B4R0.1 B(CC)(O)O 5199 [1,0,1,0,0,0|1,0,1]=4 44 B4R0.1 C(C(=O)N)Br 9173 [1,0,1,0,0,0|2,0,0]=4 45 B4R0.1 C(C(=O)N)Cl 6815 [1,0,1,0,0,0|2,0,0]=4 46 B4R0.1 C(C(=O)N)N 5258 [1,0,1,0,0,0|2,0,0]=4 47 B4R0.1 C(C(=O)O)Cl 8290 [1,0,1,0,0,0|1,0,0]=3 48 B4R0.1 C(C(=O)O)O G0026 [1,0,1,0,0,0|1,0,0]=3 49 B4R0.1 CCC(=O)N 8889 [1,0,1,0,0,0|1,0,0]=3 50 B4R0.1 CCS(=O)[O-] 8969 [1,0,1,0,0,0|1,0,1]=4 51 B4R0.2 C#CCCO 9231 [1,0,1,0,0,0|0,0,2]=4 52 B4R0.2 C(CN)CBr 9620 [1,0,1,0,0,0|2,0,0]=4 53 B4R0.2 C(CO)CBr 8105 [1,0,1,0,0,0|1,0,0]=3 54 B4R0.2 C(CO)CI 8013 [1,0,1,0,0,0|1,0,0]=3 55 B4R0.2 C=CCCBr 5697 [1,0,1,0,0,0|1,0,1]=4 56 B4R0.2 COCCBr 5599 [1,0,1,0,0,0|1,0,1]=4 57 B6R0.1 CCCC(=O)NN 9684 [0,1,1,0,0,0|1,0,0]=3 58 B6R0.1 CCOC(=O)C=O 6826 [0,1,1,0,0,0|0,0,1]=3 59 B6R0.1 CCOC(=O)CN 10010 [0,1,1,0,0,0|0,0,0]=2 60 B6R0.1 COC(=O)CCBr 5506 [0,1,1,0,0,0|1,0,0]=3 61 B6R0.2 B(CC(C)C)(O)O 8277 [0,1,1,0,0,0|1,0,1]=4 62 B6R0.2 CC(=CC(=O)O)C 9276 [0,1,1,0,0,0|0,0,2]=4 63 B6R0.2 CN(C)CC(=O)O 5083 [0,1,1,0,0,0|1,0,0]=3 64 B6R0.3 C(C(C(=O)O)Br)Br 6758 [0,1,1,0,0,0|1,0,0]=3 65 B6R0.3 C(C(C(=O)O)N)O 6847 [0,1,1,0,0,0|1,0,0]=3 66 B6R0.3 C(C(C(=O)O)N)O 8529 [0,1,1,0,0,0|1,0,0]=3 67 B6R0.3 C([C@@H](C(=O)O)N)S 6874 [0,1,1,0,0,0|1,0,0]=3 68 B6R0.3 CCC(C(=N)[O-])N 8499 [0,1,1,0,0,0|1,0,1]=4 69 B6R0.4 C(CC(=O)O)CN 6222 [0,1,1,0,0,0|0,0,0]=2 70 B6R0.4 C=CCCC(=O)O 5031 [0,1,1,0,0,0|0,0,1]=3 71 B6R0.4 CCCCC(=O)C 9447 [0,1,1,0,0,0|1,0,0]=3 72 B6R0.6 C(CCO)CCBr 9446 [0,1,1,0,0,0|1,0,1]=4 73 B6R0.6 C(CO)NCCO 10566 [0,1,1,0,0,0|0,0,2]=4 74 B6R0.6 C(COCCCl)O 5879 [0,1,1,0,0,0|1,0,1]=4 75 B6R0.6 C=CCCCCBr 5037 [0,1,1,0,0,0|2,0,0]=4 76 B6R0.6 COCCCCBr 8517 [0,1,1,0,0,0|1,0,1]=4 77 B6R1.6 C1CC(C1)CO 8690 [0,1,0,0,1,0|0,0,2]=4 78 B8R1.2 C1CCOC(C1)ON 10111 [0,1,0,0,0,1|0,0,2]=4 79 B8R1.3 C1CC(=O)CCC1O 10634 [0,1,0,0,0,1|1,0,0]=3 80 B8R1.3 CN1CCC(=O)CC1 6766 [0,1,0,0,0,1|1,0,0]=3 81 B8R1.3 CN1CCC(=O)CC1 M0015 [0,1,0,0,0,1|1,0,0]=3 82 B8R1.4 C1CC(=CC(=O)C1)N 8165 [0,1,0,0,0,1|1,0,0]=3 83 B8R1.4 C1CC(=O)CC(=O)C1 10153 [0,1,0,0,0,1|1,0,0]=3 84 B8R1.4 C1CNC(=O)CC1=O 9532 [0,1,0,0,0,1|1,0,0]=3 85 B8R1.1 C1CC(=O)N[C@@H]1CO 10499 [0,2,0,0,0,0|1,0,0]=3 86 B8R1.1 C1CC(=O)N[C@H]1CO 9353 [0,2,0,0,0,0|1,0,0]=3 87 B8R1.7 C1CC(NC1)C(=O)O 9203 [0,2,0,0,0,0|1,0,1]=4 88 B8R1.7 C1CCC(C1)C(=O)O 8636 [0,2,0,0,0,0|1,0,1]=4 89 B8R1.7 C1C[C@H]([NH2+]C1)C(=O)[O-] 9557 [0,2,0,0,0,0|1,0,1]=4 90 B8R1.50 C1CC(=O)N(C1=O)Cl 10062 [0,2,0,0,0,0|1,0,1]=4 91 B8R1.50 C1CC(=O)N(C1=O)I 9964 [0,2,0,0,0,0|1,0,1]=4 92 B8R1.50 CN1CCN(C1=O)C 6841 [0,2,0,0,0,0|2,0,0]=4 93 B6R1.11 C1CC1C(=N)N 9380 [0,0,1,1,0,0|2,0,0]=4 94 B6R1.1 C1CC=COC1 6859 [0,0,1,1,0,0|1,0,0]=3 95 B4R1.1 C1CNC1 9575 [1,0,0,0,1,0|1,0,0]=3 96 B4R1.2 C1CC1N 6164 [0,0,0,0,2,0|1,0,1]=4