0 B6R0.3 C=C(C)C(C)CC 7776AF [0,0,0,0,0,0|4,0,0]=4 1 B6R0.3 C=CC(N)C(=O)O 7462AB [0,0,0,0,0,0|1,0,1]=2 2 B6R0.3 C=C[C@H](N)C(=O)O 1008AC [0,0,0,0,0,0|1,0,1]=2 3 B6R0.3 CC[C@H](C)C(=O)O Z9667 [0,0,0,0,0,0|2,0,0]=2 4 B6R0.3 O=C(O)C(Br)CF 5339AD [0,0,0,0,0,0|2,0,0]=2 5 B5R0.1 CC(=O)CCS U742 [1,0,0,0,0,0|1,0,0]=2 6 B5R0.1 CCCC(=O)[O-] M135 [1,0,0,0,0,0|1,0,1]=3 7 B5R0.1 N=C(N)CCO 5428AA [1,0,0,0,0,0|2,1,0]=4 8 B5R0.3 CCC(N)CN Y2034 [1,0,0,0,0,0|2,0,1]=4 9 B5R0.3 C[C@@H](CO)CBr 6877AC [1,0,0,0,0,0|2,0,1]=4 10 B5R0.3 NC(CF)CF 7992AC [1,0,0,0,0,0|2,0,1]=4 11 B5R0.3 OCC(O)CF 6245AB [1,0,0,0,0,0|2,0,1]=4 12 B5R0.3 OC[C@@H](O)CBr 7112AA [1,0,0,0,0,0|2,0,1]=4 13 B5R0.3 OC[C@H](O)CBr 6586AA [1,0,0,0,0,0|2,0,1]=4 14 B5R0.5 CC(=O)C(C)Br V0402 [1,0,0,0,0,0|2,0,0]=3 15 B5R0.5 CC(=O)C(Cl)Cl 7020AF [1,0,0,0,0,0|3,0,0]=4 16 B5R0.5 CC(C)C(C)N 4455AL [1,0,0,0,0,0|2,0,1]=4 17 B5R0.5 CC(O)C(=O)[O-] P973 [1,0,0,0,0,0|1,0,1]=3 18 B5R0.5 CC(O)C(=O)[O-] Z1915 [1,0,0,0,0,0|1,0,1]=3 19 B5R0.5 CC(O)C(=O)[O-] Z1916 [1,0,0,0,0,0|1,0,1]=3 20 B5R0.5 CC(O)C(N)=O 7066AF [1,0,0,0,0,0|2,0,0]=3 21 B5R0.5 C[C@H](O)C(N)=O 4862AC [1,0,0,0,0,0|2,0,0]=3 22 B5R0.5 O=C(O)C(=O)O 6148AH [1,0,0,0,0,0|1,1,1]=4 23 B5R0.5 O=C(O)C(=O)O 9022AJ [1,0,0,0,0,0|1,1,1]=4 24 B5R0.5 O=C(O)C(Cl)Br R838 [1,0,0,0,0,0|2,0,0]=3 25 B5R0.5 O=C([O-])C(=O)O 6896AF [1,0,0,0,0,0|1,1,1]=4 26 B5R0.5 O=C([O-])C(=O)O 6897AF [1,0,0,0,0,0|1,1,1]=4 27 B7R0.5 CC(=O)C(Cl)CCO X4477 [0,1,0,0,0,0|2,1,0]=4 28 B7R0.5 CCCC(O)C(C)=O X3438 [0,1,0,0,0,0|3,0,0]=4 29 B7R0.5 CNC[C@H](N)C(=O)O Q369 [0,1,0,0,0,0|1,0,0]=2 30 B7R0.5 C[C@H](N=[N+]=[N-])C(=O)O 0519AP [0,1,0,0,0,0|3,0,0]=4 31 B7R0.5 C[Se]C[C@H](N)C(=O)O 2218AB [0,1,0,0,0,0|0,1,0]=2 32 B7R0.5 NC(CCBr)C(=O)O 0872AA [0,1,0,0,0,0|1,0,0]=2 33 B7R0.5 N[C@@H](CCO)C(=O)O 0148AB [0,1,0,0,0,0|0,1,0]=2 34 B7R0.5 O=C(Br)C(Br)CCBr 7393AB [0,1,0,0,0,0|3,0,0]=4 35 B7R0.10 CCC(C)C(=O)SC U625 [0,1,0,0,0,0|2,1,0]=4 36 B7R0.10 COC(=O)C(Br)CF 4787AD [0,1,0,0,0,0|2,0,0]=3 37 B7R0.10 COC(=O)C(C)C=O Z3080 [0,1,0,0,0,0|1,1,1]=4 38 B7R0.10 COC(=O)C(C)CN X3684 [0,1,0,0,0,0|2,0,0]=3 39 B7R0.10 COC(=O)C(N)CO 0759AB [0,1,0,0,0,0|0,1,0]=2 40 B7R0.10 COC(=O)C(O)OC 0175AB [0,1,0,0,0,0|3,0,0]=4 41 B7R0.10 NC(CO)C(=O)NN 9864AL [0,1,0,0,0,0|1,1,0]=3 42 B7R0.15 CC[C@H](CO)C(=O)O 1257AC [0,1,0,0,0,0|1,1,0]=3 43 B7R0.16 CC(N)C(N)C(=O)O 2357AB [0,1,0,0,0,0|1,0,0]=2 44 B7R0.16 C[C@@H](N)[C@@H](N)C(=O)O 5485AC [0,1,0,0,0,0|1,0,0]=2 45 B7R0.16 C[C@@H](N)[C@H](N)C(=O)O 0965AB [0,1,0,0,0,0|1,0,0]=2 46 B7R0.16 C[C@H](N)[C@@H](N)C(=O)O 9929AB [0,1,0,0,0,0|1,0,0]=2 47 B7R0.16 C[C@H](N)[C@H](N)C(=O)O 3674AA [0,1,0,0,0,0|1,0,0]=2 48 B7R0.16 O=C(O)C(Cl)C(=O)O 8949AB [0,1,0,0,0,0|1,1,1]=4 49 B7R1.4 NC1=CCOC1=O 3957AB [0,0,0,1,0,0|1,0,2]=4 50 B7R1.4 NC1CCNC1=O W4818 [0,0,0,1,0,0|2,0,0]=3 51 B7R1.4 N[C@@H]1CCC[C@H]1O 0541AC [0,0,0,1,0,0|2,0,1]=4 52 B7R1.4 N[C@@H]1CCNC1=O 1294AB [0,0,0,1,0,0|2,0,0]=3 53 B7R1.4 N[C@H]1CCNC1=O 5681AB [0,0,0,1,0,0|2,0,0]=3 54 B7R1.18 O=C(O)[C@@H]1CCN1 5483AB [0,0,0,1,0,0|1,0,0]=2 55 B7R0.2 N[C@@H](CO)CC(=O)O 4626AA [0,0,0,0,0,1|0,1,0]=2 56 B4R0.1 C#C[C@@H](C)N 8949AH [2,0,0,0,0,0|1,0,1]=4 57 B4R0.1 C#C[C@@H](C)N 8950AH [2,0,0,0,0,0|1,0,1]=4 58 B4R0.1 C=C(Br)CC 7231AF [2,0,0,0,0,0|2,0,0]=4 59 B4R0.1 CC(=O)CN W5227 [2,0,0,0,0,0|1,0,0]=3 60 B4R0.1 CC(=O)OS V0446 [2,0,0,0,0,0|2,0,0]=4 61 B4R0.1 CC(C)NO C506 [2,0,0,0,0,0|2,0,0]=4 62 B4R0.1 CC(O)CN 8099AL [2,0,0,0,0,0|1,0,1]=4 63 B4R0.1 CCC(=O)F 3262AE [2,0,0,0,0,0|1,0,0]=3 64 B4R0.1 CCC(=O)[O-] 7037AF [2,0,0,0,0,0|0,0,1]=3 65 B4R0.1 CC[C@H](C)N 4197AL [2,0,0,0,0,0|1,0,1]=4 66 B4R0.1 NC(=O)CS 9295AE [2,0,0,0,0,0|0,0,1]=3 67 B4R0.1 NCC(=O)[O-] 7015AH [2,0,0,0,0,0|0,0,1]=3 68 B4R0.1 O=C([O-])CI U791 [2,0,0,0,0,0|1,0,1]=4 69 B4R0.1 O=C([O-])CS Z1770 [2,0,0,0,0,0|0,0,1]=3 70 B4R0.2 O=CCCF 2017AC [2,0,0,0,0,0|1,0,0]=3 71 B6R0.1 COC(=O)CCN 5700AB [1,1,0,0,0,0|1,0,0]=3 72 B6R0.2 CC(C)CC(=O)Cl V2138 [1,1,0,0,0,0|2,0,0]=4 73 B6R0.2 CC(C)CC(=O)[O-] 7399AF [1,1,0,0,0,0|1,0,1]=4 74 B6R0.2 CC(C)CC(=O)[O-] 7400AF [1,1,0,0,0,0|1,0,1]=4 75 B6R0.2 C[C@H](O)CC(=O)O Z4946 [1,1,0,0,0,0|0,1,0]=3 76 B6R0.4 O=CNCC(=O)O Y4936 [1,1,0,0,0,0|0,1,1]=4 77 B6R0.7 CC(N)C(C)(C)O 2127AJ [1,1,0,0,0,0|1,0,1]=4 78 B6R0.7 C[C@@H](N)C(C)(C)O 8994AH [1,1,0,0,0,0|1,0,1]=4 79 B6R0.7 C[C@H](N)P(=O)(O)O 9220AJ [1,1,0,0,0,0|1,0,0]=3 80 B8R0.2 CCC(C)[C@H](Cl)C(=O)O Z6070 [0,1,0,0,0,1|2,0,0]=4 81 B8R0.2 N[C@H](C(=O)O)[C@H](O)CF 7595AC [0,1,0,0,0,1|2,0,0]=4 82 B8R0.3 C=CC[C@@H](N)C(=O)OC 8970AH [0,2,0,0,0,0|1,0,0]=3 83 B8R0.3 CCNC(C)C(=O)OC 4206AJ [0,2,0,0,0,0|2,0,0]=4 84 B8R0.3 CCOC(=O)C(N)C#N 3670AB [0,2,0,0,0,0|1,0,1]=4 85 B8R0.8 C#CCC[C@@H](N)C(=O)O 0448AP [0,2,0,0,0,0|1,0,0]=3 86 B8R0.8 NC(CCCO)C(=O)O 7586AB [0,2,0,0,0,0|0,1,0]=3 87 B8R0.8 NCCCC(N)C(=O)O 7335AF [0,2,0,0,0,0|1,0,0]=3 88 B8R0.8 NCCCC(N)C(=O)O U283 [0,2,0,0,0,0|1,0,0]=3 89 B8R0.8 NCCC[C@@H](N)C(=O)O 7336AF [0,2,0,0,0,0|1,0,0]=3 90 B8R0.8 NCCC[C@H](N)C(=O)O O422 [0,2,0,0,0,0|1,0,0]=3 91 B8R0.8 NOCCC(N)C(=O)O 0044AC [0,2,0,0,0,0|0,1,0]=3 92 B8R0.8 O=C(O)C(Br)CCCBr 7168AA [0,2,0,0,0,0|2,0,0]=4 93 B8R0.12 C#CC[C@@](C)(N)C(=O)O 0593AP [0,2,0,0,0,0|1,0,0]=3 94 B8R0.12 NCCC(F)(F)C(=O)O 3596AD [0,2,0,0,0,0|2,0,0]=4 95 B8R0.15 CCCC(NC)C(=O)O 0624AP [0,2,0,0,0,0|1,0,0]=3 96 B8R0.27 O=C(O)C(O)C(F)(F)F 8109AE [0,2,0,0,0,0|2,0,0]=4 97 B8R0.18 CC(C)[C@@H](CN)C(=O)O 0446AB [0,2,0,0,0,0|1,0,0]=3 98 B6R1.2 O=C1CCNC1 R079 [1,0,0,1,0,0|2,0,0]=4 99 B6R1.2 O=C1CS[Ca]O1 7318AL [1,0,0,1,0,0|2,0,0]=4 100 B6R1.11 NC(=O)C1CO1 0131AQ [1,0,0,1,0,0|1,1,0]=4 101 B6R1.4 O=C1CCC1Br 0705AD [1,0,0,1,0,0|2,0,0]=4 102 B6R1.4 O=C1CCC1Cl 7041AD [1,0,0,1,0,0|2,0,0]=4 103 B8R1.1 O=C1C[C@H](CF)CO1 2632AC [0,0,0,1,0,1|2,0,0]=4 104 B8R1.4 CC1CCOC(=O)C1 2149AA [0,0,0,1,0,1|2,0,0]=4 105 B8R1.4 NC1CCCC(=O)C1 7456AA [0,0,0,1,0,1|2,0,0]=4 106 B8R1.4 NC1CCCC(=O)C1 V9436 [0,0,0,1,0,1|2,0,0]=4 107 B8R1.4 NC1CCNC(=O)C1 V1291 [0,0,0,1,0,1|2,0,0]=4 108 B8R1.34 O=C(O)CC1CNC1 9588AA [0,0,0,1,0,1|2,0,0]=4 109 B8R1.7 CC(=O)C1CCCN1 1442AJ [0,1,0,1,0,0|2,0,0]=4 110 B8R1.23 C=C1CC(C(=O)O)C1 Y3148 [0,1,0,1,0,0|2,0,0]=4