0 B7R0.9 CC(C)(Br)CC(=O)O Z1262512457 [0,0,0,0,0,0|4,0,0]=4 1 B7R0.9 CC(C)(C)CC(=O)O Z104478420 [0,0,0,0,0,0|4,0,0]=4 2 B7R0.9 CC(C)(N)CC(=O)O Z1255523279 [0,0,0,0,0,0|4,0,0]=4 3 B7R0.9 CC(C)(O)CC(=O)O Z982131798 [0,0,0,0,0,0|3,0,0]=3 4 B7R0.9 CC(F)(F)CC(=O)O Z1205496030 [0,0,0,0,0,0|4,0,0]=4 5 B7R0.9 CP(=O)([O-])CC(=O)[O-] Z2939810747 [0,0,0,0,0,0|1,0,2]=3 6 B7R0.9 CS(=O)(=O)CC(=O)O Z295402410 [0,0,0,0,0,0|2,0,1]=3 7 B7R0.9 NC(=O)CS(=O)(=O)N Z1203582027 [0,0,0,0,0,0|3,0,1]=4 8 B7R0.9 NS(=O)(=O)CC(=O)O Z331472332 [0,0,0,0,0,0|2,0,1]=3 9 B7R0.9 O=C(O)CP(=O)(O)O Z277558864 [0,0,0,0,0,0|0,0,0]=0 10 B6R0.2 C=C(C)CC(=O)O Z295890066 [1,0,0,0,0,0|3,0,0]=4 11 B6R0.2 CC(C)CC(=O)O Z104474910 [1,0,0,0,0,0|3,0,0]=4 12 B6R0.2 CC(N)CC(=O)O Z147647144 [1,0,0,0,0,0|3,0,0]=4 13 B6R0.2 CN(C)CC(=O)O Z235580496 [1,0,0,0,0,0|2,1,0]=4 14 B6R0.2 CS(=O)CC(=O)N Z1203581973 [1,0,0,0,0,0|3,0,0]=4 15 B6R0.2 C[C@H](N)CC(=O)O Z1741969208 [1,0,0,0,0,0|3,0,0]=4 16 B6R0.2 NC(=O)CC(=O)N Z104473780 [1,0,0,0,0,0|3,0,0]=4 17 B6R0.2 NC(=O)CC(=O)O Z963467736 [1,0,0,0,0,0|2,0,0]=3 18 B6R0.2 O=C(O)CC(=O)O Z57965450 [1,0,0,0,0,0|1,0,0]=2 19 B6R0.5 N#CCP(=O)(O)O Z3025383580 [1,0,0,0,0,0|1,0,1]=3 20 B8R0.24 COC(=O)CC(C)(C)O Z2242043764 [0,1,0,0,0,0|3,0,0]=4 21 B8R0.24 O=C(CP(=O)(O)O)NO Z1999520090 [0,1,0,0,0,0|0,0,0]=1 22 B8R0.27 CC(C(=O)O)S(=O)(=O)C Z295403352 [0,1,0,0,0,0|2,0,1]=4 23 B8R0.27 CC(C(=O)O)S(=O)(=O)O Z1262510815 [0,1,0,0,0,0|1,0,1]=3 24 B8R0.27 CC(C)(O)C(O)C(=O)O Z1205493888 [0,1,0,0,0,0|3,0,0]=4 25 B8R0.27 CC(C)(O)[C@@H](O)C(=O)O Z1205494143 [0,1,0,0,0,0|3,0,0]=4 26 B8R0.27 CC(O)C(O)P(=O)(O)O Z2050515563 [0,1,0,0,0,0|1,0,1]=3 27 B8R0.27 CP(=O)(C)C(O)C(=O)O Z1262512998 [0,1,0,0,0,0|2,0,0]=3 28 B8R0.34 CC(O)(CN)CC(=O)O Z2379087949 [0,1,0,0,0,0|3,0,0]=4 29 B8R0.34 CCS(=O)(=O)CC(=O)O Z295402464 [0,1,0,0,0,0|2,0,1]=4 30 B8R0.34 CNS(=O)(=O)CC(=O)O Z351064480 [0,1,0,0,0,0|2,0,1]=4 31 B8R0.34 COC(C)(C)CC(=O)O Z1205494411 [0,1,0,0,0,0|3,0,0]=4 32 B8R0.29 CS(=O)(=O)CCC(=O)O Z295403530 [0,0,0,0,0,1|2,0,1]=4 33 B8R0.29 NS(=O)(=O)CCC(=O)O Z327222556 [0,0,0,0,0,1|2,0,1]=4 34 B8R0.29 NS(=O)(=O)NCC(=O)O Z295879318 [0,0,0,0,0,1|2,0,1]=4 35 B8R0.29 O=C(O)CCS(=O)(=O)[O-] Z2301438443 [0,0,0,0,0,1|1,0,2]=4 36 B5R0.1 C#CCC(=O)O Z295890060 [2,0,0,0,0,0|2,0,0]=4 37 B5R0.1 CC(=O)CCO Z906206900 [2,0,0,0,0,0|2,0,0]=4 38 B5R0.1 CCCC(=O)O Z104495380 [2,0,0,0,0,0|2,0,0]=4 39 B5R0.1 CNCC(=O)O Z104480276 [2,0,0,0,0,0|1,1,0]=4 40 B5R0.1 COCC(=O)O Z104477404 [2,0,0,0,0,0|2,0,0]=4 41 B5R0.1 N#CCC(=O)O Z104476112 [2,0,0,0,0,0|2,0,0]=4 42 B5R0.1 NC(=O)CCO Z431951940 [2,0,0,0,0,0|2,0,0]=4 43 B5R0.1 NCCC(=O)O Z57127544 [2,0,0,0,0,0|2,0,0]=4 44 B5R0.1 NOCC(=O)O Z90662171 [2,0,0,0,0,0|2,0,0]=4 45 B5R0.1 O=C(O)CCCl Z203045320 [2,0,0,0,0,0|2,0,0]=4 46 B5R0.1 O=C(O)CCS Z104474322 [2,0,0,0,0,0|1,1,0]=4 47 B5R0.1 O=C(O)CNO Z1205493750 [2,0,0,0,0,0|0,1,0]=3 48 B7R0.2 CN(CC(=O)O)N=O Z1198151307 [1,1,0,0,0,0|1,1,0]=4 49 B7R0.2 CNC(=O)CC(=O)O Z963467722 [1,1,0,0,0,0|2,0,0]=4 50 B7R0.2 COC(C)CC(=O)O Z431536426 [1,1,0,0,0,0|2,0,0]=4 51 B7R0.2 NCC(O)CC(=O)O Z1255390571 [1,1,0,0,0,0|2,0,0]=4 52 B7R0.2 NC[C@@H](O)CC(=O)O Z1203578293 [1,1,0,0,0,0|2,0,0]=4 53 B7R0.2 NC[C@H](O)CC(=O)O Z1198160294 [1,1,0,0,0,0|2,0,0]=4 54 B7R0.16 CC(C(=O)O)C(=O)O Z787653408 [1,1,0,0,0,0|1,0,0]=3 55 B7R0.16 CC(O)C(C)C(=O)O Z982137146 [1,1,0,0,0,0|2,0,0]=4 56 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O Z1201618669 [1,1,0,0,0,0|2,0,0]=4 57 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O Z813019058 [1,1,0,0,0,0|2,0,0]=4 58 B7R0.16 C[C@H](O)[C@H](N)C(=O)O Z1162448524 [1,1,0,0,0,0|2,0,0]=4 59 B7R0.16 O=C(O)C(O)C(=O)O Z90123595 [1,1,0,0,0,0|1,0,0]=3 60 B7R0.13 CC(O)(CO)C(=O)O Z1205493767 [0,1,0,0,1,0|2,0,0]=4 61 B9R0.10 C/C(=C\C(=O)O)/P(=O)(O)O Z1262523268 [0,1,0,0,0,1|0,0,1]=3 62 B9R0.57 C=C(OP(=O)([O-])O)C(=O)O Z2429425999 [0,1,0,0,0,1|0,0,2]=4 63 B9R0.57 NC(CS(=O)(=O)O)C(=O)O Z1198149799 [0,1,0,0,0,1|1,0,1]=4 64 B9R0.57 O=C(O)C(O)CS(=O)(=O)O Z1198232967 [0,1,0,0,0,1|1,0,1]=4 65 B9R0.49 O=P(O)(O)C(Cl)P(=O)(O)O Z56757325 [0,2,0,0,0,0|1,0,0]=3 66 B9R0.11 CC(O)(CC(=O)O)C(=O)O Z1255442426 [0,2,0,0,0,0|2,0,0]=4 67 B9R0.58 O=C(O)CS(=O)(=O)CCO Z1251354695 [0,2,0,0,0,0|1,0,1]=4 68 B5R0.5 CC(=O)C(=O)O Z104495240 [1,0,0,0,1,0|2,0,0]=4 69 B5R0.5 O=C(O)C(=O)O Z1741978903 [1,0,0,0,1,0|1,0,0]=3 70 B7R0.6 CC(=O)CCC(=O)O Z104477318 [1,0,0,0,0,1|2,0,0]=4 71 B7R0.6 CC(=O)NCB(O)O Z1198183387 [1,0,0,0,0,1|2,0,0]=4 72 B7R0.6 CC(=O)NCC(=O)O Z85886676 [1,0,0,0,0,1|2,0,0]=4 73 B7R0.6 CC(O)CCC(=O)O Z838959470 [1,0,0,0,0,1|2,0,0]=4 74 B7R0.6 CS(=O)CCC(=O)O Z667974346 [1,0,0,0,0,1|2,0,0]=4 75 B7R0.6 NC(=O)NCC(=O)O Z57009586 [1,0,0,0,0,1|2,0,0]=4 76 B7R0.6 O=C(O)/C=C/C(=O)O Z57127460 [1,0,0,0,0,1|1,0,1]=4 77 B7R0.6 O=C(O)CCC(=O)O Z57127453 [1,0,0,0,0,1|1,0,0]=3 78 B7R0.6 O=C(O)CN[N+](=O)[O-] Z1198158238 [1,0,0,0,0,1|0,1,1]=4 79 B9R0.56 O=C(O)CCCP(=O)(O)O Z1255431129 [0,0,0,0,0,2|0,0,0]=2 80 B9R0.56 O=C(O)CNCP(=O)(O)O Z3225522739 [0,0,0,0,0,2|0,0,0]=2