0 B7R0.6 CC(C)CCC(C)N 2762AB [0,0,0,0,0,0|2,0,1]=3 1 B7R0.6 CC(C)CO[N+](=O)[O-] 3474AL [0,0,0,0,0,0|2,0,1]=3 2 B7R0.6 O=C(O)CCC(=O)O 9603AL [0,0,0,0,0,0|2,0,1]=3 3 B7R0.6 O=C([O-])CCC(=O)O 7180AF [0,0,0,0,0,0|2,0,1]=3 4 B7R0.6 O=C([O-])CCC(=O)O V1664 [0,0,0,0,0,0|2,0,1]=3 5 B7R0.6 O=C([O-])CCC(=O)[O-] 7155AF [0,0,0,0,0,0|2,0,2]=4 6 B7R0.6 O=C([O-])CCC(=O)[O-] V1658 [0,0,0,0,0,0|2,0,2]=4 7 B6R0.4 CC\C=C\C(C)=O Y8265 [1,0,0,0,0,0|1,0,2]=4 8 B6R0.4 CN(C)CCC=O 0848AC [1,0,0,0,0,0|1,0,0]=2 9 B6R0.4 CN(C)CCCBr 7713AB [1,0,0,0,0,0|2,0,1]=4 10 B6R0.4 CNCCC(C)C 5617AB [1,0,0,0,0,0|2,0,0]=3 11 B6R0.4 CNCC[C@H](C)N 9254AH [1,0,0,0,0,0|3,0,0]=4 12 B6R0.4 O=CNCC(=O)O Y4936 [1,0,0,0,0,0|2,0,1]=4 13 B8R0.9 C=CC(=O)OCC(C)O Z5430 [0,1,0,0,0,0|3,0,0]=4 14 B8R0.9 CC(=O)OCC(O)CO 7324AF [0,1,0,0,0,0|3,0,0]=4 15 B8R0.9 CCC(C)CCC(C)C 5380AL [0,1,0,0,0,0|2,0,1]=4 16 B8R0.9 CCC(C)COC(C)=O 1426AQ [0,1,0,0,0,0|2,0,0]=3 17 B8R0.9 CCN(C)CCC(=O)O 8627AC [0,1,0,0,0,0|1,0,0]=2 18 B8R0.9 COC(=O)\C=C\N(C)C 7021AC [0,1,0,0,0,0|1,0,2]=4 19 B8R0.9 NCC(=O)CCC(=O)O 1451AA [0,1,0,0,0,0|1,0,1]=3 20 B8R0.9 NCC(=O)NCC(=O)O 7998AL [0,1,0,0,0,0|2,0,1]=4 21 B8R0.23 C=C(CN(C)C)C(C)=O 9427AJ [0,1,0,0,0,0|2,0,1]=4 22 B8R0.23 CC(C)CC(=O)C(=O)[O-] 9511AJ [0,1,0,0,0,0|0,0,2]=3 23 B8R0.29 CC(=O)OOC(C)(C)C 7527AF [0,1,0,0,0,0|3,0,0]=4 24 B8R0.29 CC(C)(C)NCC(=O)O 8665AB [0,1,0,0,0,0|1,0,0]=2 25 B8R0.29 CC(C)(C)\C=C\C(=O)O 8272AE [0,1,0,0,0,0|0,0,2]=3 26 B8R1.3 CC1CCN(N)CC1 4385AJ [0,0,0,1,0,0|3,0,0]=4 27 B8R1.3 CN1CCC(O)CC1 4721AH [0,0,0,1,0,0|2,0,1]=4 28 B8R1.3 C[C@@H]1CC[C@@H](C)NC1 3626AB [0,0,0,1,0,0|2,0,1]=4 29 B8R1.3 NC1CCC(=O)CC1 X7969 [0,0,0,1,0,0|2,0,0]=3 30 B8R1.3 O[C@H]1CC[C@H](S)CC1 7455AE [0,0,0,1,0,0|2,0,1]=4 31 B8R1.23 C=C1CC(C(=O)O)C1 Y3148 [0,0,0,1,0,0|0,0,2]=3 32 B8R1.51 CC1(C)C=CC(=O)C1 7757AD [0,0,0,1,0,0|1,0,2]=4 33 B8R1.51 O=C1CCC(F)(F)C1 3912AA [0,0,0,1,0,0|3,0,0]=4 34 B8R1.51 O=C1CCS(=O)(=O)O1 7024AF [0,0,0,1,0,0|3,0,0]=4 35 B6R0.2 CC(=N)CC(C)=O 7397AF [0,0,0,0,1,0|2,0,1]=4 36 B6R0.2 CC(C)CC(=O)Cl V2138 [0,0,0,0,1,0|1,0,0]=2 37 B6R0.2 CC(C)CC(=O)[O-] 7399AF [0,0,0,0,1,0|0,0,1]=2 38 B6R0.2 CC(C)CC(=O)[O-] 7400AF [0,0,0,0,1,0|0,0,1]=2 39 B6R0.2 CC(C)C[C@@H](C)O 7431AJ [0,0,0,0,1,0|1,0,1]=3 40 B6R0.2 CC(C)SC(=N)N 2036AH [0,0,0,0,1,0|3,0,0]=4 41 B6R0.2 C[C@H](O)CC(=O)O Z4946 [0,0,0,0,1,0|1,0,0]=2 42 B8R0.28 CC(=S)OCCN(C)C Z2414 [0,0,0,0,0,1|2,1,0]=4 43 B8R0.28 CC(C)COCC(=O)O 8143AD [0,0,0,0,0,1|0,0,0]=1 44 B8R0.28 CC(C)C[AlH4]CC(C)C M307 [0,0,0,0,0,1|2,0,1]=4 45 B8R0.28 CC(C)C\C=C\C(=O)O 0195AP [0,0,0,0,0,1|0,0,1]=2 46 B8R0.28 CC(O)COCC(C)O O364 [0,0,0,0,0,1|2,0,1]=4 47 B8R0.28 CN(C)CCCC(=O)O Y1714 [0,0,0,0,0,1|1,0,0]=2 48 B8R0.28 CN(C)C\C=C\C(=O)O 4625AF [0,0,0,0,0,1|1,0,1]=3 49 B8R0.28 N=C(N)SCCC(=O)O M147 [0,0,0,0,0,1|2,0,1]=4 50 B8R0.28 O=C([O-])COCC(=O)O 7181AF [0,0,0,0,0,1|2,0,1]=4 51 B5R0.1 C=CC[C@@H](C)O 1174AL [2,0,0,0,0,0|1,0,1]=4 52 B5R0.1 CC(=O)CCS U742 [2,0,0,0,0,0|2,0,0]=4 53 B5R0.1 CC(C)C[Mg]Cl 8723AJ [2,0,0,0,0,0|2,0,0]=4 54 B5R0.1 CC(Cl)CCBr 7250AF [2,0,0,0,0,0|2,0,0]=4 55 B5R0.1 CC(O)CC=O 7261AF [2,0,0,0,0,0|1,0,0]=3 56 B5R0.1 CCCC(=O)[O-] M135 [2,0,0,0,0,0|0,0,1]=3 57 B5R0.1 CCCC(C)I 7327AF [2,0,0,0,0,0|1,0,1]=4 58 B5R0.1 CN(C)CCCl X8859 [2,0,0,0,0,0|2,0,0]=4 59 B5R0.1 CN(C)NC=O 3893AH [2,0,0,0,0,0|2,0,0]=4 60 B5R0.2 COCCC=O Y8542 [2,0,0,0,0,0|1,0,0]=3 61 B5R0.2 O=CCCC=O N715 [2,0,0,0,0,0|1,0,1]=4 62 B7R0.2 CC(C)CC(N)C#N 5443AJ [1,1,0,0,0,0|1,0,1]=4 63 B7R0.2 N[C@@H](CO)CC(=O)O 4626AA [1,1,0,0,0,0|1,0,0]=3 64 B7R0.3 CCC(C)OCCO 1705AL [1,1,0,0,0,0|1,0,1]=4 65 B7R0.3 CCCOC(=O)CCl U589 [1,1,0,0,0,0|2,0,0]=4 66 B7R0.3 CCCOC(=O)CN 3440AL [1,1,0,0,0,0|2,0,0]=4 67 B7R0.3 CC\C=C\C(=O)OC Y2122 [1,1,0,0,0,0|0,0,2]=4 68 B7R0.3 COC(=O)CCCO 3568AL [1,1,0,0,0,0|1,0,0]=3 69 B7R0.3 C\C=C(/C)CCCC 6098AL [1,1,0,0,0,0|2,0,0]=4 70 B7R0.4 CC(=O)OCCC=O 9702AA [1,1,0,0,0,0|1,0,1]=4 71 B7R0.4 CC(C)CCCCCl 3854AB [1,1,0,0,0,0|1,0,1]=4 72 B7R0.4 NC(=O)COCCO 7275AF [1,1,0,0,0,0|2,0,0]=4 73 B7R0.4 NOCCCC(=O)O V9806 [1,1,0,0,0,0|1,0,0]=3 74 B7R0.5 CC(=O)C(Cl)CCO X4477 [1,1,0,0,0,0|2,0,0]=4 75 B7R0.5 CCCC(=O)C(=O)[O-] 7377AF [1,1,0,0,0,0|0,0,2]=4 76 B7R0.5 CCCC(O)C(C)=O X3438 [1,1,0,0,0,0|1,0,0]=3 77 B7R0.5 CNC[C@H](N)C(=O)O Q369 [1,1,0,0,0,0|1,0,0]=3 78 B7R0.5 C[Se]C[C@H](N)C(=O)O 2218AB [1,1,0,0,0,0|1,0,0]=3 79 B7R0.5 NC(CCBr)C(=O)O 0872AA [1,1,0,0,0,0|1,0,0]=3 80 B7R0.5 N[C@@H](CCO)C(=O)O 0148AB [1,1,0,0,0,0|1,0,0]=3 81 B7R0.5 O=C(Br)C(Br)CCBr 7393AB [1,1,0,0,0,0|2,0,0]=4 82 B7R0.8 C=CCC[Si](C)(C)C 9382AE [1,1,0,0,0,0|1,1,0]=4 83 B7R0.8 CC(C)(Cl)CCC#N 8689AE [1,1,0,0,0,0|1,0,1]=4 84 B7R0.8 CCCCS(=O)(=O)O X7342 [1,1,0,0,0,0|1,0,0]=3 85 B7R0.8 CCCCS(=O)(=O)[O-] 4687AH [1,1,0,0,0,0|1,0,1]=4 86 B7R0.8 O=CCCC(F)(F)F 5529AB [1,1,0,0,0,0|2,0,0]=4 87 B7R0.9 CC(=O)CC(C)(C)N 7543AF [0,1,0,0,1,0|1,0,0]=3 88 B7R0.9 C[N+](C)(C)CC(=O)Cl H261 [0,1,0,0,1,0|2,0,0]=4 89 B7R0.9 C[N+](C)(C)CC(=O)[O-] H265 [0,1,0,0,1,0|1,0,1]=4 90 B7R0.16 CC(N)C(N)C(=O)O 2357AB [0,1,0,0,1,0|1,0,0]=3 91 B7R0.16 C[C@@H](N)[C@@H](N)C(=O)O 5485AC [0,1,0,0,1,0|1,0,0]=3 92 B7R0.16 C[C@@H](N)[C@H](N)C(=O)O 0965AB [0,1,0,0,1,0|1,0,0]=3 93 B7R0.16 C[C@H](N)[C@@H](N)C(=O)O 9929AB [0,1,0,0,1,0|1,0,0]=3 94 B7R0.16 C[C@H](N)[C@H](N)C(=O)O 3674AA [0,1,0,0,1,0|1,0,0]=3 95 B9R0.1 CC(C)CCOC(=O)CS 7799AF [0,1,0,0,0,1|0,1,0]=3 96 B9R0.1 CCC(=O)SCCN(C)C Z3446 [0,1,0,0,0,1|2,0,0]=4 97 B9R0.1 COC(=O)CCCN(C)C Y1182 [0,1,0,0,0,1|1,0,0]=3 98 B9R0.1 COC(C)CCOC(=O)Cl U115 [0,1,0,0,0,1|1,0,0]=3 99 B9R0.7 CC(=O)N(C)CCC(=O)O 6114AE [0,1,0,0,0,1|1,0,1]=4 100 B9R0.7 CC(C)C(=O)CCC(=O)O 2968AE [0,1,0,0,0,1|0,0,0]=2 101 B9R0.7 C[C@H](N)C(=O)NCC(=O)O 0620AC [0,1,0,0,0,1|1,0,1]=4 102 B9R0.7 C[S+](C)CCC(N)C(=O)O 8997AD [0,1,0,0,0,1|1,0,0]=3 103 B9R0.56 CC(C)(C)OCCC(=O)O 0797AB [0,1,0,0,0,1|0,0,0]=2 104 B9R0.56 C[N+](C)(C)NCCC(=O)[O-] R719 [0,1,0,0,0,1|1,0,1]=4 105 B9R0.21 COC(=O)C#CC(C)(C)O B221 [0,2,0,0,0,0|0,0,2]=4 106 B9R0.23 CC[C@H](C)[C@H](N)CC(=O)O Z5970 [0,2,0,0,0,0|0,0,0]=2 107 B9R0.48 C\C=C\C(=O)OCC(C)C S489 [0,2,0,0,0,0|2,0,0]=4 108 B9R0.10 CC(C)(C)[C@@H](N)CC(=O)O W5787 [0,2,0,0,0,0|0,0,0]=2 109 B9R0.79 CC(C)[C@H](O)[C@@H](N)C(=O)O Q390 [0,2,0,0,0,0|0,0,0]=2 110 B7R1.2 CC1CCC(=O)C1 7470AF [1,0,0,1,0,0|0,0,0]=2 111 B7R1.2 N[C@@H]1CC[C@@H](O)C1 6258AC [1,0,0,1,0,0|1,0,1]=4 112 B7R1.3 C=C1CCCCC1 3293AA [1,0,0,1,0,0|2,0,0]=4 113 B7R1.3 CC1CC=CCC1 6594AL [1,0,0,1,0,0|1,0,0]=3 114 B7R1.3 C[C@@H]1CCCNC1 8114AA [1,0,0,1,0,0|1,0,1]=4 115 B7R1.3 N[C@@H]1CCCOC1 X8827 [1,0,0,1,0,0|1,0,1]=4 116 B7R1.3 N[C@H]1CC=CCC1 9037AH [1,0,0,1,0,0|2,0,0]=4 117 B7R1.3 N[C@H]1CCCOC1 X6276 [1,0,0,1,0,0|1,0,1]=4 118 B7R1.3 O=C1CCCNC1 7001AB [1,0,0,1,0,0|2,0,0]=4 119 B7R1.3 O=S1CCCCC1 V2389 [1,0,0,1,0,0|2,0,0]=4 120 B7R1.3 OC1CC=CCC1 Y4155 [1,0,0,1,0,0|2,0,0]=4 121 B7R1.7 CCCC[C@H]1CO1 Y7384 [1,0,0,1,0,0|1,0,1]=4 122 B7R1.14 CC1(C)CCNC1 2277AL [1,0,0,1,0,0|2,0,0]=4 123 B7R1.18 O=C(O)[C@@H]1CCN1 5483AB [1,0,0,1,0,0|1,0,0]=3 124 B7R1.20 CC(C)CC1CN1 Y8873 [1,0,0,1,0,0|1,0,1]=4 125 B9R1.35 CN1CCC(C(=O)O)C1 W6581 [0,0,0,1,0,1|1,0,0]=3 126 B9R1.35 N1C(=S)SC[C@@H]1C(C)C 9788AL [0,0,0,1,0,1|1,1,0]=4 127 B9R1.35 N[C@H]1C=C[C@@H](C(=O)O)C1 Z2011 [0,0,0,1,0,1|1,0,1]=4 128 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 4247AH [0,0,0,1,0,1|1,0,0]=3 129 B9R1.35 O=C1CN[C@H](C(=O)O)C1 6009AB [0,0,0,1,0,1|1,0,1]=4 130 B9R1.35 O=C1CN[C@H](C(=O)O)C1 8316AF [0,0,0,1,0,1|1,0,1]=4 131 B9R1.35 O=C1OCC(C(F)F)O1 V4176 [0,0,0,1,0,1|2,0,0]=4 132 B9R1.66 CC1(C)CC=CC(=O)C1 Y6245 [0,0,0,1,0,1|1,0,1]=4 133 B9R1.1 CO[C@H]1CC[C@H](O)CC1 1248AB [0,1,0,1,0,0|1,0,1]=4 134 B9R1.10 CC1(C)CCC(=O)NC1 5315AB [0,1,0,1,0,0|1,0,0]=3 135 B9R1.69 CC1CNC(=O)CC1=O X9250 [0,1,0,1,0,0|1,0,1]=4 136 B9R1.133 CC1(C)OCC(C=O)O1 V0010 [0,1,0,1,0,0|1,0,1]=4 137 B9R1.133 CC1(C)OC[C@@H](C=O)O1 V4483 [0,1,0,1,0,0|1,0,1]=4 138 B9R1.38 CC1CC(C)S(=O)(=O)C1 7526AF [0,1,0,1,0,0|1,0,1]=4 139 B5R0.5 CC(=O)C(C)Br V0402 [0,0,0,0,2,0|2,0,0]=4 140 B5R0.5 CC(O)C(=O)[O-] P973 [0,0,0,0,2,0|1,0,1]=4 141 B5R0.5 CC(O)C(=O)[O-] Z1915 [0,0,0,0,2,0|1,0,1]=4 142 B5R0.5 CC(O)C(=O)[O-] Z1916 [0,0,0,0,2,0|1,0,1]=4 143 B5R0.5 CC(O)C(N)=O 7066AF [0,0,0,0,2,0|2,0,0]=4 144 B5R0.5 C[C@H](O)C(N)=O 4862AC [0,0,0,0,2,0|2,0,0]=4 145 B5R0.5 O=C(O)C(Cl)Br R838 [0,0,0,0,2,0|2,0,0]=4