0 B8R0.8 CC(=O)N(C)CCC#N 3197AE [1,0,0,0,0,0|2,0,1]=4 1 B8R0.8 CCCCC(C)C(C)=O 1634AB [1,0,0,0,0,0|0,0,0]=1 2 B8R0.8 CCCCC(C)C(C)C 5236AL [1,0,0,0,0,0|1,0,1]=3 3 B8R0.8 CCCCC(N)C(N)=O 6641AH [1,0,0,0,0,0|2,0,0]=3 4 B8R0.8 CCCNC(C)C(C)C 2359AE [1,0,0,0,0,0|2,0,1]=4 5 B8R0.8 CSCC[C@@H](N)C(=O)[O-] 8519AE [1,0,0,0,0,0|3,0,0]=4 6 B8R0.8 C[Se]CC[C@H](N)C(=O)O M598 [1,0,0,0,0,0|3,0,0]=4 7 B8R0.11 CCCCC(CO)CO 2148AL [1,0,0,0,0,0|0,0,2]=3 8 B8R0.15 CCCC(OC)C(=O)O 5382AE [1,0,0,0,0,0|3,0,0]=4 9 B8R0.15 CCC[C@@H](NC)C(=O)O 0554AP [1,0,0,0,0,0|3,0,0]=4 10 B10R0.85 CCCCC(CC)C(=O)NN 2963AE [0,1,0,0,0,0|2,0,0]=3 11 B10R0.86 CN[C@@H](CCCCN)C(=O)O Z5963 [0,1,0,0,0,0|3,0,0]=4 12 B10R1.13 CC(=O)C1CC=C(C)CC1 Z4935 [0,0,0,1,0,0|1,0,1]=3 13 B10R1.13 CC(=O)C1CCN(C)CC1 0602AB [0,0,0,1,0,0|2,0,0]=3 14 B10R1.13 CC(=O)N1CCN(C)CC1 5045AJ [0,0,0,1,0,0|3,0,0]=4 15 B10R1.19 CCN1CCNCCC1=O 5544AD [0,0,0,1,0,0|3,0,0]=4 16 B10R1.19 N#CC1CCCCCC1=O 1846AJ [0,0,0,1,0,0|1,0,1]=3 17 B10R1.29 CNCCN1CCCC1=O 3491AC [0,0,0,1,0,0|3,0,0]=4 18 B10R1.61 CC1CNCCC1C(=O)O X3814 [0,0,0,1,0,0|3,0,0]=4 19 B10R1.61 CN(C)[C@@H]1CCCC[C@H]1N W7842 [0,0,0,1,0,0|3,0,0]=4 20 B10R1.61 CN(C)[C@H]1CCCC[C@@H]1N 4485AA [0,0,0,1,0,0|3,0,0]=4 21 B10R1.61 NC1CCCCC1C(=O)O 1986AL [0,0,0,1,0,0|2,0,0]=3 22 B10R1.61 N[C@H]1CCCC[C@@H]1C(=O)O 1047AL [0,0,0,1,0,0|2,0,0]=3 23 B10R1.61 O=C(O)C1CCCCC1O W7331 [0,0,0,1,0,0|1,0,0]=2 24 B10R1.437 COCCC1(C(=O)O)CC1 4907AJ [0,0,0,1,0,0|3,0,0]=4 25 B10R1.477 CN(C)C1(CN)CCCC1 5283AD [0,0,0,1,0,0|3,0,0]=4 26 B10R1.477 N#CC1(C(=O)O)CCCC1 5240AE [0,0,0,1,0,0|2,0,1]=4 27 B10R1.477 NCC1(C(=O)O)CCCC1 0418AQ [0,0,0,1,0,0|2,0,0]=3 28 B7R0.3 C=C(CC)CCCC 5608AL [2,0,0,0,0,0|1,0,1]=4 29 B7R0.3 CCCCC(C)CC 6251AE [2,0,0,0,0,0|0,0,1]=3 30 B7R0.3 CCCCC(O)CC 8762AB [2,0,0,0,0,0|0,0,1]=3 31 B7R0.3 CCCNC(C)CC 2356AE [2,0,0,0,0,0|1,0,1]=4 32 B7R0.4 C=C(C)CCCCC 5698AL [2,0,0,0,0,0|1,0,0]=3 33 B7R0.4 CC(=O)NCCCN V6432 [2,0,0,0,0,0|2,0,0]=4 34 B7R0.4 CC(=O)NCCCO 8280AC [2,0,0,0,0,0|2,0,0]=4 35 B7R0.4 CCCCCC(C)C 5733AL [2,0,0,0,0,0|1,0,1]=4 36 B7R0.4 CCCCCC(C)Cl 5577AL [2,0,0,0,0,0|1,0,1]=4 37 B7R0.4 CCCSCC(=O)O 6980AD [2,0,0,0,0,0|2,0,0]=4 38 B7R0.4 CCOCCC(C)=O 6489AL [2,0,0,0,0,0|1,0,0]=3 39 B7R0.4 CNCCCC(=O)O 2115AA [2,0,0,0,0,0|2,0,0]=4 40 B7R0.5 CCCC(O)C(C)C 5711AL [2,0,0,0,0,0|1,0,1]=4 41 B7R0.5 CCNC(C)C(N)=O 7697AD [2,0,0,0,0,0|2,0,0]=4 42 B7R0.5 CCSC(C)C(=O)O 6924AD [2,0,0,0,0,0|2,0,0]=4 43 B7R0.12 CCN[C@@H](CC)CO 2889AC [2,0,0,0,0,0|1,0,1]=4 44 B7R0.15 CCC(CO)N(C)C 5536AD [2,0,0,0,0,0|2,0,0]=4 45 B7R0.15 CN[C@H](CO)C(=O)O 0556AP [2,0,0,0,0,0|2,0,0]=4 46 B9R0.7 CC(C)CC[C@H](N)C(=O)O 7177AH [1,1,0,0,0,0|2,0,0]=4 47 B9R0.8 CCCCN(C)C(=O)CN 5553AD [1,1,0,0,0,0|1,0,0]=3 48 B9R0.42 CCN(C)CC(C)C(=O)O 0859AF [1,1,0,0,0,0|2,0,0]=4 49 B9R0.47 CCCCCC(O)C(C)C 5714AL [1,1,0,0,0,0|1,0,1]=4 50 B9R0.47 CCSCC[C@H](N)C(=O)O G582 [1,1,0,0,0,0|2,0,0]=4 51 B9R0.51 CCCCC(C)(C)C(=O)O 5138AL [1,1,0,0,0,0|1,0,0]=3 52 B9R0.67 CCCCC(C)(CC)CC 6045AL [1,1,0,0,0,0|1,0,1]=4 53 B9R0.39 CC(C)CC(CN)C(=O)O 1792AL [1,1,0,0,0,0|2,0,0]=4 54 B9R0.39 CC(C)C[C@@H](CN)C(=O)O 0447AB [1,1,0,0,0,0|2,0,0]=4 55 B9R0.39 CC(C)C[C@H](CN)C(=O)O 0749AB [1,1,0,0,0,0|2,0,0]=4 56 B11R0.77 C=CC(CCCCC)OC(C)=O R548 [0,1,0,0,0,1|1,0,1]=4 57 B11R0.38 CCCCC(N=C=S)C(=O)OC 7024AD [0,2,0,0,0,0|0,1,1]=4 58 B11R0.36 CCCCC(CCCC)C(C)=O Y4900 [0,2,0,0,0,0|1,0,0]=3 59 B11R0.36 CCCCN(CCCC)C(C)=O 5772AF [0,2,0,0,0,0|2,0,0]=4 60 B9R1.6 CC(=O)C1CCCCN1 Y4871 [1,0,0,1,0,0|1,0,0]=3 61 B9R1.6 CC(=O)C1CCCNC1 9444AH [1,0,0,1,0,0|1,0,0]=3 62 B9R1.6 CC(=O)C1CCCNC1 9970AH [1,0,0,1,0,0|1,0,0]=3 63 B9R1.6 CC(C)C1CCCCC1 8132AF [1,0,0,1,0,0|1,0,1]=4 64 B9R1.6 CC(N)C1CCCCC1 7864AB [1,0,0,1,0,0|1,0,1]=4 65 B9R1.6 N=C(N)C1CCCCC1 9640AJ [1,0,0,1,0,0|2,0,0]=4 66 B9R1.6 NC(=O)C1CCCOC1 6295AD [1,0,0,1,0,0|2,0,0]=4 67 B9R1.6 NC(=O)C1CNCCO1 Z7921 [1,0,0,1,0,0|2,0,0]=4 68 B9R1.6 O=C(Cl)N1CCCCC1 0709AQ [1,0,0,1,0,0|2,0,0]=4 69 B9R1.6 O=C(O)C1CCCSC1 W3499 [1,0,0,1,0,0|2,0,0]=4 70 B9R1.6 O=C(O)C1CNCCO1 W9016 [1,0,0,1,0,0|2,0,0]=4 71 B9R1.6 O=C(O)[C@H]1CNCCO1 3774AA [1,0,0,1,0,0|2,0,0]=4 72 B9R1.35 CC(=O)N1CC[C@@H](N)C1 Z2268 [1,0,0,1,0,0|2,0,0]=4 73 B9R1.35 N[C@@H]1CC[C@H](C(=O)O)C1 Y6730 [1,0,0,1,0,0|2,0,0]=4 74 B9R1.35 O=C(O)C1CCC(O)C1 0331AA [1,0,0,1,0,0|2,0,0]=4 75 B9R1.69 CC1CCC(C)C(=O)C1 5379AL [1,0,0,1,0,0|0,0,0]=2 76 B9R1.69 CC1CCC(C)C(C)C1 4409AL [1,0,0,1,0,0|1,0,1]=4 77 B9R1.95 COC1CC(C(=O)O)C1 6586AB [1,0,0,1,0,0|2,0,0]=4 78 B9R1.95 O=C(O)C1CC(CBr)C1 X8764 [1,0,0,1,0,0|2,0,0]=4 79 B9R1.110 CC(=O)N(C)C1CNC1 Y4759 [1,0,0,1,0,0|2,0,0]=4 80 B9R1.110 NC(C(=O)O)C1CCC1 X5232 [1,0,0,1,0,0|2,0,0]=4 81 B9R1.110 N[C@@H](C(=O)O)C1CCC1 X5301 [1,0,0,1,0,0|2,0,0]=4 82 B9R1.163 CC1(C(=O)O)CCCC1 4855AE [1,0,0,1,0,0|1,0,0]=3 83 B9R1.163 CC1(C(=O)O)CCCN1 6631AH [1,0,0,1,0,0|2,0,0]=4 84 B9R1.163 CC1(C(=O)O)CCCO1 9217AB [1,0,0,1,0,0|2,0,0]=4 85 B9R1.163 O=C(O)C1(O)CCCC1 Z4267 [1,0,0,1,0,0|1,0,0]=3 86 B9R1.1 CC1CCC(CBr)CC1 4986AJ [1,0,0,1,0,0|1,0,1]=4 87 B9R1.1 CC1CCC(CO)CC1 X3443 [1,0,0,1,0,0|0,0,1]=3 88 B9R1.1 CCC1CCC(C)CC1 4854AL [1,0,0,1,0,0|1,0,1]=4 89 B9R1.1 CNC1CCC(C)CC1 V8892 [1,0,0,1,0,0|2,0,0]=4 90 B9R1.1 COC1CCC(C)CC1 4894AL [1,0,0,1,0,0|2,0,0]=4 91 B9R1.12 NCCCC1CCOC1 0274AD [1,0,0,1,0,0|1,0,1]=4 92 B9R1.12 NCCCC1CCOC1 2051AJ [1,0,0,1,0,0|1,0,1]=4 93 B9R1.15 CCC1CCCCC1C 4843AL [1,0,0,1,0,0|1,0,1]=4 94 B9R1.15 CCC1CCCCC1O 5619AL [1,0,0,1,0,0|0,0,1]=3 95 B9R1.15 CCC1COCCC1=O 2269AJ [1,0,0,1,0,0|2,0,0]=4 96 B9R1.15 CN1CCCCC1CBr 7321AC [1,0,0,1,0,0|2,0,0]=4 97 B9R1.15 CN1CCCC[C@H]1CO 6422AA [1,0,0,1,0,0|1,0,0]=3 98 B9R1.15 CN[C@@H]1CCCC[C@H]1O B568 [1,0,0,1,0,0|1,0,0]=3 99 B9R1.15 CN[C@H]1CCCC[C@@H]1O 2214AB [1,0,0,1,0,0|1,0,0]=3 100 B9R1.15 CN[C@H]1CCCC[C@@H]1O B569 [1,0,0,1,0,0|1,0,0]=3 101 B9R1.15 CN[C@H]1CCCC[C@H]1O 6910AD [1,0,0,1,0,0|1,0,0]=3 102 B9R1.15 CO[C@H]1CCCC[C@@H]1O 6160AA [1,0,0,1,0,0|1,0,0]=3 103 B9R1.15 NN[C@@H]1CCCC[C@H]1O 8060AB [1,0,0,1,0,0|2,0,0]=4 104 B9R1.15 O=CC1CCCCC1=O 0719AD [1,0,0,1,0,0|0,0,2]=4 105 B9R1.89 OCC1CNCCCO1 5288AJ [1,0,0,1,0,0|2,0,0]=4 106 B9R1.89 OCC1CNCCCO1 5289AJ [1,0,0,1,0,0|2,0,0]=4 107 B9R1.204 NCC1(CO)CCCC1 1318AB [1,0,0,1,0,0|1,0,1]=4 108 B9R1.204 OCC1(CO)CCCC1 8509AB [1,0,0,1,0,0|0,0,2]=4 109 B9R1.41 NC1CCCC1C(=O)O 3422AA [1,0,0,1,0,0|2,0,0]=4 110 B9R1.41 O=C(O)C1NCCC1O 2291AJ [1,0,0,1,0,0|2,0,0]=4 111 B9R1.41 O=C(O)[C@@H]1NCC[C@@H]1O 8555AH [1,0,0,1,0,0|2,0,0]=4 112 B9R1.41 O=C(O)[C@@H]1NCC[C@@H]1O 8692AH [1,0,0,1,0,0|2,0,0]=4 113 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O V6664 [1,0,0,1,0,0|2,0,0]=4 114 B11R1.53 NC(=O)[C@H]1CCCC[C@@H]1CO 2662AA [0,0,0,1,0,1|1,0,0]=3 115 B11R1.86 CC(=O)CC1CCCCN1C W1084 [0,0,0,1,0,1|2,0,0]=4 116 B11R1.86 CC(=O)CN1CCCCC1C 8273AD [0,0,0,1,0,1|2,0,0]=4 117 B11R1.166 CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O 3960AL [0,1,0,1,0,0|1,0,1]=4 118 B11R1.21 C=C(C)C1CCC(C)C(O)C1 9295AB [0,1,0,1,0,0|1,0,0]=3 119 B11R1.266 CC(=O)N1CCOC(CN)C1 6105AD [0,1,0,1,0,0|2,0,0]=4 120 B11R1.727 CC1(C)CNC(C(=O)O)CO1 3365AJ [0,1,0,1,0,0|2,0,0]=4 121 B11R1.22 CC1CCN(C(=O)CN)CC1 1602AD [0,1,0,1,0,0|2,0,0]=4 122 B11R1.22 COC(=O)C1CCC(C)NC1 7129AJ [0,1,0,1,0,0|1,0,0]=3 123 B11R1.22 COC(=O)C1CCC(C)NC1 Z5322 [0,1,0,1,0,0|1,0,0]=3 124 B11R1.22 COC(=O)C1CCC(N)CC1 4270AJ [0,1,0,1,0,0|2,0,0]=4 125 B11R1.22 COC(=O)[C@H]1CC[C@@H](N)CC1 7413AH [0,1,0,1,0,0|2,0,0]=4 126 B11R1.222 CC1CCCCN1C(=O)CCl 3956AE [0,1,0,1,0,0|2,0,0]=4 127 B11R1.222 CC1CCCCN1C(=O)CN 2301AD [0,1,0,1,0,0|2,0,0]=4 128 B11R1.852 COC(=O)C1CCCCNC1 0226AB [0,1,0,1,0,0|1,0,0]=3 129 B11R1.852 COC(=O)C1CNCCCO1 6958AJ [0,1,0,1,0,0|2,0,0]=4 130 B11R1.852 NCC(=O)N1CCCCCC1 2296AD [0,1,0,1,0,0|2,0,0]=4 131 B11R1.1472 COC(=O)C1(CN)CCCC1 9891AC [0,1,0,1,0,0|1,0,0]=3 132 B11R1.3 CCN1CCC(C(=O)O)CC1 2683AF [0,1,0,1,0,0|2,0,0]=4 133 B11R1.3 CNC1CCN(C(C)=O)CC1 W3043 [0,1,0,1,0,0|2,0,0]=4 134 B11R1.298 CCC(C(=O)O)N1CCCC1 1372AD [0,1,0,1,0,0|2,0,0]=4 135 B11R1.298 CCN(C(C)=O)C1CCNC1 5825AL [0,1,0,1,0,0|2,0,0]=4 136 B11R1.1074 CCC1(C(=O)O)CCNCC1 2547AD [0,1,0,1,0,0|2,0,0]=4 137 B11R1.1239 COCC1(C(N)=O)CCCC1 9428AC [0,1,0,1,0,0|1,0,0]=3 138 B11R1.1239 COCC1(C(N)=O)CCCC1 9429AC [0,1,0,1,0,0|1,0,0]=3