0 B7R0.5 CC(=O)C(Cl)CCO X4477 [0,0,0,0,0,0|3,0,0]=3 1 B7R0.5 CCCC(=O)C(=O)[O-] 7377AF [0,0,0,0,0,0|1,0,2]=3 2 B7R0.5 CCCC(O)C(C)=O X3438 [0,0,0,0,0,0|2,0,0]=2 3 B7R0.5 CNC[C@H](N)C(=O)O Q369 [0,0,0,0,0,0|2,0,0]=2 4 B7R0.5 C[C@H](N=[N+]=[N-])C(=O)O 0519AP [0,0,0,0,0,0|3,0,0]=3 5 B7R0.5 C[Se]C[C@H](N)C(=O)O 2218AB [0,0,0,0,0,0|2,0,0]=2 6 B7R0.5 NC(CCBr)C(=O)O 0872AA [0,0,0,0,0,0|2,0,0]=2 7 B7R0.5 N[C@@H](CCO)C(=O)O 0148AB [0,0,0,0,0,0|2,0,0]=2 8 B7R0.5 O=C(Br)C(Br)CCBr 7393AB [0,0,0,0,0,0|3,0,0]=3 9 B6R0.1 CC(CN)CCN 7844AA [1,0,0,0,0,0|2,0,1]=4 10 B6R0.1 CCCC(Br)CBr R241 [1,0,0,0,0,0|2,0,1]=4 11 B6R0.1 CCCC(N)CC 7574AF [1,0,0,0,0,0|2,0,1]=4 12 B6R0.1 CCC[C@@H](C)CO N835 [1,0,0,0,0,0|0,0,1]=2 13 B6R0.3 C=C(C)C(C)CC 7776AF [1,0,0,0,0,0|2,0,0]=3 14 B6R0.3 C=CC(N)C(=O)O 7462AB [1,0,0,0,0,0|1,0,2]=4 15 B6R0.3 C=C[C@H](N)C(=O)O 1008AC [1,0,0,0,0,0|1,0,2]=4 16 B6R0.3 CC[C@H](C)C(=O)O Z9667 [1,0,0,0,0,0|0,0,0]=1 17 B6R0.3 O=C(O)C(Br)CF 5339AD [1,0,0,0,0,0|2,0,0]=3 18 B6R0.4 CC\C=C\C(C)=O Y8265 [1,0,0,0,0,0|1,0,2]=4 19 B6R0.4 O=CNCC(=O)O Y4936 [1,0,0,0,0,0|2,0,1]=4 20 B8R0.2 CCC(C)[C@H](Cl)C(=O)O Z6070 [0,1,0,0,0,0|1,0,0]=2 21 B8R0.2 N[C@H](C(=O)O)[C@H](O)CF 7595AC [0,1,0,0,0,0|2,0,0]=3 22 B8R0.3 C=CC[C@@H](N)C(=O)OC 8970AH [0,1,0,0,0,0|1,0,2]=4 23 B8R0.3 CCNC(C)C(=O)OC 4206AJ [0,1,0,0,0,0|1,0,0]=2 24 B8R0.8 C#CCC[C@@H](N)C(=O)O 0448AP [0,1,0,0,0,0|1,0,1]=3 25 B8R0.8 CC(=O)C(C)CCC#N 7950AC [0,1,0,0,0,0|1,0,1]=3 26 B8R0.8 CCCCC(C)C(C)O 7994AF [0,1,0,0,0,0|1,0,1]=3 27 B8R0.8 NC(CCCO)C(=O)O 7586AB [0,1,0,0,0,0|1,0,0]=2 28 B8R0.8 NCCCC(N)C(=O)O 7335AF [0,1,0,0,0,0|1,0,0]=2 29 B8R0.8 NCCCC(N)C(=O)O U283 [0,1,0,0,0,0|1,0,0]=2 30 B8R0.8 NCCC[C@@H](N)C(=O)O 7336AF [0,1,0,0,0,0|1,0,0]=2 31 B8R0.8 NCCC[C@H](N)C(=O)O O422 [0,1,0,0,0,0|1,0,0]=2 32 B8R0.8 NOCCC(N)C(=O)O 0044AC [0,1,0,0,0,0|2,0,0]=3 33 B8R0.8 O=C(O)C(Br)CCCBr 7168AA [0,1,0,0,0,0|1,0,0]=2 34 B8R0.12 C#CC[C@@](C)(N)C(=O)O 0593AP [0,1,0,0,0,0|0,0,2]=3 35 B8R0.12 CCCC(C)(C)C(=O)Cl U535 [0,1,0,0,0,0|1,0,0]=2 36 B8R0.12 NCCC(F)(F)C(=O)O 3596AD [0,1,0,0,0,0|2,0,0]=3 37 B8R0.15 CCCC(NC)C(=O)O 0624AP [0,1,0,0,0,0|0,0,0]=1 38 B8R0.23 CC(C)CC(=O)C(=O)[O-] 9511AJ [0,1,0,0,0,0|1,0,2]=4 39 B8R0.23 CC(CC(=O)Cl)C(=O)Cl E091 [0,1,0,0,0,0|2,0,1]=4 40 B8R1.5 CC1CCNCC1=O 2896AJ [0,0,0,1,0,0|2,0,0]=3 41 B8R1.5 C[C@@H]1CCCC[C@H]1N M973 [0,0,0,1,0,0|2,0,1]=4 42 B8R1.5 C[C@H]1CCCC[C@H]1N 3932AJ [0,0,0,1,0,0|2,0,1]=4 43 B8R1.5 O=C1CCOCC1Br 4586AF [0,0,0,1,0,0|3,0,0]=4 44 B8R1.5 O=C1CCOCC1Cl 2253AJ [0,0,0,1,0,0|3,0,0]=4 45 B8R1.5 O[C@@H]1CCCC[C@H]1I 9141AJ [0,0,0,1,0,0|2,0,1]=4 46 B8R1.7 CC(=O)C1CCCN1 1442AJ [0,0,0,1,0,0|2,0,0]=3 47 B8R1.7 C[C@@H](N)C1CCCC1 8945AH [0,0,0,1,0,0|2,0,1]=4 48 B8R1.7 N=C(N)N1CCCC1 Y6826 [0,0,0,1,0,0|3,0,0]=4 49 B8R1.7 OC(=S)[C@H]1CCCO1 X5836 [0,0,0,1,0,0|1,1,0]=3 50 B8R1.18 CC1=NC(C)OC1C L046 [0,0,0,1,0,0|3,0,0]=4 51 B8R1.23 C=C1CC(C(=O)O)C1 Y3148 [0,0,0,1,0,0|0,0,2]=3 52 B8R1.78 CC1([N+](=O)[O-])CSC1 7789AE [0,0,0,1,0,0|2,0,1]=4 53 B8R0.5 CCCC(=O)CC(C)=O 3453AL [0,0,0,0,0,1|2,0,1]=4 54 B8R0.5 CCCC(C)OC(C)=O 1658AL [0,0,0,0,0,1|1,0,0]=2 55 B8R0.5 CCN\C(C)=C\C(C)=O 8145AJ [0,0,0,0,0,1|2,0,1]=4 56 B5R0.1 C=CC[C@@H](C)O 1174AL [2,0,0,0,0,0|0,0,2]=4 57 B5R0.1 CC#C[C@H](C)O S982 [2,0,0,0,0,0|0,0,2]=4 58 B5R0.1 CC(=O)CCS U742 [2,0,0,0,0,0|1,0,1]=4 59 B5R0.1 CC(Cl)CCBr 7250AF [2,0,0,0,0,0|2,0,0]=4 60 B5R0.1 CC(O)CC=O 7261AF [2,0,0,0,0,0|1,0,1]=4 61 B5R0.1 CCCC(=O)[O-] M135 [2,0,0,0,0,0|0,0,1]=3 62 B5R0.1 CCCC(C)I 7327AF [2,0,0,0,0,0|1,0,0]=3 63 B5R0.1 CCO[PH](C)=O 8330AA [2,0,0,0,0,0|2,0,0]=4 64 B5R0.1 C[C@H](O)CC#N W1944 [2,0,0,0,0,0|1,0,1]=4 65 B5R0.2 COCCC=O Y8542 [2,0,0,0,0,0|1,0,0]=3 66 B5R0.2 O=CCCC=O N715 [2,0,0,0,0,0|1,0,1]=4 67 B5R0.3 CC[C@H](C)C#N 1254AL [2,0,0,0,0,0|1,0,1]=4 68 B5R0.3 C[C@@H](CO)CBr 6877AC [2,0,0,0,0,0|1,0,1]=4 69 B5R0.5 CC(=O)C(C)Br V0402 [2,0,0,0,0,0|2,0,0]=4 70 B5R0.5 CC(O)C(=O)[O-] P973 [2,0,0,0,0,0|1,0,1]=4 71 B5R0.5 CC(O)C(=O)[O-] Z1915 [2,0,0,0,0,0|1,0,1]=4 72 B5R0.5 CC(O)C(=O)[O-] Z1916 [2,0,0,0,0,0|1,0,1]=4 73 B5R0.5 CC(O)C(N)=O 7066AF [2,0,0,0,0,0|2,0,0]=4 74 B5R0.5 C[C@H](O)C(N)=O 4862AC [2,0,0,0,0,0|2,0,0]=4 75 B5R0.5 O=C(O)C(Cl)Br R838 [2,0,0,0,0,0|2,0,0]=4 76 B7R0.3 C\C=C(/C)CCCC 6098AL [1,1,0,0,0,0|1,0,1]=4 77 B7R0.10 COC(=O)C(C)C=O Z3080 [1,1,0,0,0,0|1,0,1]=4 78 B7R0.11 C#CC(C)(O)CCC 7764AF [1,1,0,0,0,0|1,0,1]=4 79 B7R0.15 CCC(CO)[N+](=O)[O-] 7276AF [1,1,0,0,0,0|1,0,1]=4 80 B7R0.15 CC[C@H](CO)C(=O)O 1257AC [1,1,0,0,0,0|0,0,0]=2 81 B7R0.16 CC(N)C(N)C(=O)O 2357AB [1,1,0,0,0,0|1,0,0]=3 82 B7R0.16 C[C@@H](N)[C@@H](N)C(=O)O 5485AC [1,1,0,0,0,0|1,0,0]=3 83 B7R0.16 C[C@@H](N)[C@H](N)C(=O)O 0965AB [1,1,0,0,0,0|1,0,0]=3 84 B7R0.16 C[C@H](N)[C@@H](N)C(=O)O 9929AB [1,1,0,0,0,0|1,0,0]=3 85 B7R0.16 C[C@H](N)[C@H](N)C(=O)O 3674AA [1,1,0,0,0,0|1,0,0]=3 86 B7R0.4 NC(=O)COCCO 7275AF [1,1,0,0,0,0|2,0,0]=4 87 B7R0.4 NOCCCC(=O)O V9806 [1,1,0,0,0,0|1,0,0]=3 88 B7R0.6 O=C(O)CCC(=O)O 9603AL [1,1,0,0,0,0|1,0,1]=4 89 B7R0.6 O=C([O-])CCC(=O)O 7180AF [1,1,0,0,0,0|1,0,1]=4 90 B7R0.6 O=C([O-])CCC(=O)O V1664 [1,1,0,0,0,0|1,0,1]=4 91 B7R0.8 CCCCS(=O)(=O)O X7342 [1,1,0,0,0,0|1,0,0]=3 92 B7R0.8 CCCCS(=O)(=O)[O-] 4687AH [1,1,0,0,0,0|1,0,1]=4 93 B9R0.6 CCC[C@@H](O)[C@@H](N)C(=O)O Z5927 [0,1,0,0,0,1|1,0,0]=3 94 B9R0.6 CCC[C@H](O)[C@H](N)C(=O)O Z5577 [0,1,0,0,0,1|1,0,0]=3 95 B9R0.23 CC[C@H](C)[C@H](N)CC(=O)O Z5970 [0,1,0,0,0,1|1,0,0]=3 96 B9R0.79 CC(C(=O)O)[C@@H](N)C(=O)O 5973AB [0,2,0,0,0,0|1,0,1]=4 97 B9R0.79 CC(C)[C@H](O)[C@@H](N)C(=O)O Q390 [0,2,0,0,0,0|1,0,0]=3 98 B9R0.35 CCCC(O)C(=O)OCC 7801AF [0,2,0,0,0,0|1,0,0]=3 99 B9R0.60 C=CCC(C)(N)C(=O)OC 1472AJ [0,2,0,0,0,0|0,0,2]=4 100 B9R0.7 CC(CCC(=O)O)C(=O)O 0280AP [0,2,0,0,0,0|0,0,1]=3 101 B9R0.7 C[C@H](CC[N+](=O)[O-])C(=O)O 1751AF [0,2,0,0,0,0|1,0,0]=3 102 B9R0.7 C[S+](C)CCC(N)C(=O)O 8997AD [0,2,0,0,0,0|1,0,0]=3 103 B9R0.13 CCCCC(CC)C(=O)[O-] O131 [0,2,0,0,0,0|0,0,1]=3 104 B9R0.13 CNC(CCCN)C(=O)O 0555AP [0,2,0,0,0,0|0,0,0]=2 105 B9R0.13 CN[C@@H](CCCN)C(=O)O Z5680 [0,2,0,0,0,0|0,0,0]=2 106 B9R0.47 C#CCSC[C@@H](N)C(=O)O 5092AC [0,2,0,0,0,0|1,0,1]=4 107 B9R0.47 C=CCCCC(N)C(=O)O 0772AA [0,2,0,0,0,0|1,0,0]=3 108 B9R0.47 NC(CCCC=O)C(=O)O Y1617 [0,2,0,0,0,0|1,0,0]=3 109 B9R0.11 C[C@@](N)(CC(=O)O)C(=O)O 0587AP [0,2,0,0,0,0|1,0,1]=4 110 B9R0.11 C[C@](N)(CC(=O)O)C(=O)O 0584AP [0,2,0,0,0,0|1,0,1]=4 111 B9R0.11 C[C@](O)(CC(=O)O)C(=O)O 9397AB [0,2,0,0,0,0|1,0,1]=4 112 B9R0.33 CCCC(C(C)=O)C(C)=O 7942AF [0,2,0,0,0,0|1,0,0]=3 113 B9R0.39 CN[C@H](CC(=O)O)C(=O)O 2589AH [0,2,0,0,0,0|1,0,1]=4 114 B7R1.1 Cl[Mg]C1CCCC1 Z3121 [1,0,0,1,0,0|2,0,0]=4 115 B7R1.2 CC1C=CC(C)N1 Y9566 [1,0,0,1,0,0|2,0,0]=4 116 B7R1.3 C[C@@H]1CCCCN1 W3754 [1,0,0,1,0,0|2,0,0]=4 117 B7R1.3 C[C@@H]1CCCNC1 8114AA [1,0,0,1,0,0|1,0,1]=4 118 B7R1.3 N[C@@H]1CCCOC1 X8827 [1,0,0,1,0,0|1,0,1]=4 119 B7R1.3 N[C@H]1CCCOC1 X6276 [1,0,0,1,0,0|1,0,1]=4 120 B7R1.4 C[C@@H]1CCC[C@H]1O S086 [1,0,0,1,0,0|0,0,1]=3 121 B7R1.4 NC1CCNC1=O W4818 [1,0,0,1,0,0|2,0,0]=4 122 B7R1.4 N[C@@H]1CCC[C@H]1O 0541AC [1,0,0,1,0,0|1,0,1]=4 123 B7R1.4 N[C@@H]1CCNC1=O 1294AB [1,0,0,1,0,0|2,0,0]=4 124 B7R1.4 N[C@H]1CCNC1=O 5681AB [1,0,0,1,0,0|2,0,0]=4 125 B7R1.18 O=C(O)[C@@H]1CCN1 5483AB [1,0,0,1,0,0|1,0,0]=3 126 B7R1.7 CCCC[C@H]1CO1 Y7384 [1,0,0,1,0,0|1,0,1]=4 127 B9R1.13 O=C(Cl)CC1CCCC1 8929AC [0,0,0,1,0,1|1,0,0]=3 128 B9R1.13 O=C(O)CC1CCNC1 2247AF [0,0,0,1,0,1|1,0,0]=3 129 B9R1.34 C[C@H]1CC(=O)C[C@H](C)N1 4678AJ [0,0,0,1,0,1|2,0,0]=4 130 B9R1.38 CC1CC(C)S(=O)(=O)C1 7526AF [0,0,0,1,0,1|1,0,1]=4 131 B9R1.41 C[C@H]1CCN[C@@H]1C(=O)O 7397AJ [0,0,0,1,0,1|1,0,0]=3 132 B9R1.41 N[C@H]1CCC[C@H]1C(=O)O 4857AB [0,0,0,1,0,1|1,0,0]=3 133 B9R1.41 O=C(O)C1CCCC1=O 4522AE [0,0,0,1,0,1|1,0,1]=4 134 B9R1.171 CC1(CC(=O)O)COC1 3581AF [0,0,0,1,0,1|1,0,0]=3 135 B9R1.3 O=C1NCCC(O)C1Cl 9133AF [0,1,0,1,0,0|2,0,0]=4 136 B9R1.5 O=C1CCCCCC1Br 9448AE [0,1,0,1,0,0|2,0,0]=4 137 B9R1.11 COC(=O)C1=NCCC1 8402AB [0,1,0,1,0,0|1,0,1]=4 138 B9R1.11 COC(=O)C1CCNC1 W9847 [0,1,0,1,0,0|1,0,0]=3 139 B9R1.11 COC(=O)[C@H]1CCCN1 5950AB [0,1,0,1,0,0|1,0,0]=3 140 B9R1.69 CN1CCC(N)CC1=O 2791AF [0,1,0,1,0,0|2,0,0]=4 141 B9R1.6 CC(=O)C1=NCCCC1 2565AB [0,1,0,1,0,0|1,0,1]=4 142 B9R1.6 N=C(N)C1CCCCC1 9639AJ [0,1,0,1,0,0|2,0,0]=4 143 B9R1.6 NC(=O)N1CCCCC1 0973AB [0,1,0,1,0,0|2,0,0]=4 144 B9R1.6 O=C(O)C1CCCCN1 3297AL [0,1,0,1,0,0|0,0,0]=2 145 B9R1.6 O=C(O)C1CCCCN1 6644AH [0,1,0,1,0,0|0,0,0]=2 146 B9R1.6 O=C(O)C1CNCCN1 V5196 [0,1,0,1,0,0|1,0,0]=3 147 B9R1.6 O=C(O)[C@H]1COCCN1 Z8033 [0,1,0,1,0,0|1,0,0]=3 148 B9R1.6 OB(O)C1CCNCC1 4463AJ [0,1,0,1,0,0|1,0,1]=4 149 B9R1.35 CN1CCC(C(=O)O)C1 W6581 [0,1,0,1,0,0|0,0,0]=2 150 B9R1.35 N[C@H]1C=C[C@@H](C(=O)O)C1 Z2011 [0,1,0,1,0,0|0,0,2]=4 151 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 4247AH [0,1,0,1,0,0|1,0,0]=3 152 B9R1.35 O=C1CN[C@H](C(=O)O)C1 6009AB [0,1,0,1,0,0|1,0,1]=4 153 B9R1.35 O=C1CN[C@H](C(=O)O)C1 8316AF [0,1,0,1,0,0|1,0,1]=4 154 B9R1.163 NC1(C(=O)O)CCCC1 Z5998 [0,1,0,1,0,0|0,0,0]=2 155 B9R1.161 O=C(O)[C@H]1C[C@H]1C(=O)O 0769AC [0,1,0,1,0,0|1,0,1]=4 156 B9R2.39 [C@H]12CC[C@H](C1)[C@@H](O)C2 4676AB [0,0,0,2,0,0|1,0,1]=4