0 B8R0.29 CC(=O)CCS(=O)(=O)C Z992965806 [0,0,0,0,0,0|3,0,1]=4 1 B8R0.29 CC(C)(C)CCC(=O)O Z819990896 [0,0,0,0,0,0|4,0,0]=4 2 B8R0.29 CC(C)(N)CCC(=O)O Z1259041013 [0,0,0,0,0,0|4,0,0]=4 3 B8R0.29 CC(C)(O)CCC(=O)[O-] Z1718361752 [0,0,0,0,0,0|3,0,1]=4 4 B8R0.29 CC(F)(F)CCC(=O)O Z316121454 [0,0,0,0,0,0|4,0,0]=4 5 B8R0.29 CS(=O)(=O)CCC(=O)O Z295403530 [0,0,0,0,0,0|2,0,1]=3 6 B8R0.29 NS(=O)(=O)CCC(=O)O Z327222556 [0,0,0,0,0,0|2,0,1]=3 7 B8R0.29 NS(=O)(=O)NCC(=O)O Z295879318 [0,0,0,0,0,0|3,0,1]=4 8 B8R0.29 O=C(O)CCS(=O)(=O)[O-] Z2301438443 [0,0,0,0,0,0|1,0,2]=3 9 B7R0.6 CC(=O)CCC(=O)O Z104477318 [1,0,0,0,0,0|2,0,0]=3 10 B7R0.6 CC(=O)NCB(O)O Z1198183387 [1,0,0,0,0,0|3,0,0]=4 11 B7R0.6 CC(=O)NCC(=O)O Z85886676 [1,0,0,0,0,0|3,0,0]=4 12 B7R0.6 CC(C)CCC(=O)O Z56347204 [1,0,0,0,0,0|3,0,0]=4 13 B7R0.6 CC(N)CCC(=O)O Z1235963367 [1,0,0,0,0,0|3,0,0]=4 14 B7R0.6 CC(O)CCC(=O)O Z838959470 [1,0,0,0,0,0|2,0,0]=3 15 B7R0.6 CN(C)CCC(=O)O Z168912830 [1,0,0,0,0,0|2,1,0]=4 16 B7R0.6 CS(=O)CCC(=O)O Z667974346 [1,0,0,0,0,0|2,0,0]=3 17 B7R0.6 NC(=O)NCC(=O)O Z57009586 [1,0,0,0,0,0|3,0,0]=4 18 B7R0.6 O=C(O)/C=C/C(=O)O Z57127460 [1,0,0,0,0,0|1,0,2]=4 19 B7R0.6 O=C(O)CCC(=O)O Z57127453 [1,0,0,0,0,0|1,0,0]=2 20 B7R0.6 O=C(O)CN[N+](=O)[O-] Z1198158238 [1,0,0,0,0,0|1,1,1]=4 21 B9R0.10 C/C(=C\C(=O)O)/P(=O)(O)O Z1262523268 [0,1,0,0,0,0|0,0,2]=3 22 B9R0.21 COC(=O)CCS(=O)(=O)N Z227905612 [0,1,0,0,0,0|2,0,1]=4 23 B9R0.21 COC(=O)CCS(=O)(=O)[O-] Z2684295464 [0,1,0,0,0,0|1,0,2]=4 24 B9R0.57 C=C(OP(=O)([O-])O)C(=O)O Z2429425999 [0,1,0,0,0,0|1,0,2]=4 25 B9R0.57 CC(CS(=O)(=O)C)C(=O)O Z732206758 [0,1,0,0,0,0|2,0,1]=4 26 B9R0.57 NC(CS(=O)(=O)O)C(=O)O Z1198149799 [0,1,0,0,0,0|1,0,1]=3 27 B9R0.57 O=C(O)C(O)CS(=O)(=O)O Z1198232967 [0,1,0,0,0,0|1,0,1]=3 28 B9R0.64 CNS(=O)(=O)CCC(=O)O Z351064476 [0,1,0,0,0,0|2,0,1]=4 29 B9R1.164 CC1(CC(C1)C(=O)O)O Z1205497177 [0,0,0,1,0,0|3,0,0]=4 30 B7R0.9 CC(C)(O)CC(=O)O Z982131798 [0,0,0,0,1,0|3,0,0]=4 31 B7R0.9 CP(=O)([O-])CC(=O)[O-] Z2939810747 [0,0,0,0,1,0|1,0,2]=4 32 B7R0.9 CS(=O)(=O)CC(=O)O Z295402410 [0,0,0,0,1,0|2,0,1]=4 33 B7R0.9 NS(=O)(=O)CC(=O)O Z331472332 [0,0,0,0,1,0|2,0,1]=4 34 B7R0.9 O=C(O)CP(=O)(O)O Z277558864 [0,0,0,0,1,0|0,0,0]=1 35 B9R0.56 CS(=O)(=O)CCCC(=O)O Z732206736 [0,0,0,0,0,1|2,0,1]=4 36 B9R0.56 CS(=O)(=O)NCCC(=O)O Z45674355 [0,0,0,0,0,1|2,0,1]=4 37 B9R0.56 NS(=O)(=O)CCCC(=O)O Z351064580 [0,0,0,0,0,1|2,0,1]=4 38 B9R0.56 O=C(O)CCCP(=O)(O)O Z1255431129 [0,0,0,0,0,1|0,0,0]=1 39 B9R0.56 O=C(O)CNCP(=O)(O)O Z3225522739 [0,0,0,0,0,1|0,0,0]=1 40 B6R0.4 C#CCCC(=O)O Z295890062 [2,0,0,0,0,0|2,0,0]=4 41 B6R0.4 C=CCCC(=O)O Z995028722 [2,0,0,0,0,0|2,0,0]=4 42 B6R0.4 CCCCC(=O)O Z104473312 [2,0,0,0,0,0|2,0,0]=4 43 B6R0.4 COCCC(=O)O Z285184634 [2,0,0,0,0,0|2,0,0]=4 44 B6R0.4 CSCCC(=O)O Z54719251 [2,0,0,0,0,0|2,0,0]=4 45 B6R0.4 NC(=O)CCCO Z1203578394 [2,0,0,0,0,0|2,0,0]=4 46 B6R0.4 NCCCC(=O)O Z104475620 [2,0,0,0,0,0|2,0,0]=4 47 B6R0.4 O=C(O)CCCS Z147642510 [2,0,0,0,0,0|1,1,0]=4 48 B6R0.5 N#CCP(=O)(O)O Z3025383580 [2,0,0,0,0,0|1,0,1]=4 49 B8R0.9 CCC(=O)CCC(=O)O Z838955680 [1,1,0,0,0,0|2,0,0]=4 50 B8R0.9 CNC(=O)CCC(=O)O Z429593572 [1,1,0,0,0,0|2,0,0]=4 51 B8R0.9 COC(=O)CCC(=O)O Z57663583 [1,1,0,0,0,0|1,0,0]=3 52 B8R0.9 COC(=O)NCC(=O)O Z111492620 [1,1,0,0,0,0|2,0,0]=4 53 B8R0.9 COC(C)CCC(=O)O Z963595334 [1,1,0,0,0,0|2,0,0]=4 54 B8R0.9 NCC(=O)CCC(=O)O Z1741972992 [1,1,0,0,0,0|2,0,0]=4 55 B8R0.23 C=C(CC(=O)O)C(=O)O Z57127539 [1,1,0,0,0,0|1,0,1]=4 56 B8R0.23 CC(CC(=O)N)C(=O)O Z1203581899 [1,1,0,0,0,0|2,0,0]=4 57 B8R0.23 CC(CC(=O)O)C(=O)N Z1203579878 [1,1,0,0,0,0|2,0,0]=4 58 B8R0.23 CC(CS(=O)C)C(=O)O Z802572188 [1,1,0,0,0,0|2,0,0]=4 59 B8R0.23 NC(=O)CC(N)C(=O)O Z104481196 [1,1,0,0,0,0|2,0,0]=4 60 B8R0.23 NC(=O)C[C@@H](N)C(=O)O Z1147451758 [1,1,0,0,0,0|2,0,0]=4 61 B8R0.23 NC(=O)C[C@H](N)C(=O)O Z1066276474 [1,1,0,0,0,0|2,0,0]=4 62 B8R0.23 NC(=O)[C@@H](N)CC(=O)O Z1198149443 [1,1,0,0,0,0|2,0,0]=4 63 B8R0.23 NC(CC(=O)O)C(=O)O Z104474760 [1,1,0,0,0,0|1,0,0]=3 64 B8R0.23 N[C@@H](CC(=O)O)C(=O)O Z995084132 [1,1,0,0,0,0|1,0,0]=3 65 B8R0.23 N[C@H](CC(=O)O)C(=O)O Z1079451886 [1,1,0,0,0,0|1,0,0]=3 66 B8R0.23 O=C(O)CC(=O)C(=O)O Z271128590 [1,1,0,0,0,0|1,0,1]=4 67 B8R0.23 O=C(O)CC(O)C(=O)O Z104473230 [1,1,0,0,0,0|1,0,0]=3 68 B8R0.23 O=C(O)CC(S)C(=O)O Z104478826 [1,1,0,0,0,0|1,0,0]=3 69 B8R0.23 O=C(O)C[C@@H](O)C(=O)O Z1205493568 [1,1,0,0,0,0|1,0,0]=3 70 B8R0.23 O=C(O)C[C@H](O)C(=O)O Z1201618618 [1,1,0,0,0,0|1,0,0]=3 71 B8R0.21 NCCCOP(=O)(O)O Z1198158583 [1,1,0,0,0,0|1,0,1]=4 72 B8R0.24 O=C(CP(=O)(O)O)NO Z1999520090 [1,1,0,0,0,0|1,0,1]=4 73 B8R0.27 CC(C(=O)O)S(=O)(=O)O Z1262510815 [0,1,0,0,1,0|1,0,1]=4 74 B8R0.27 CC(O)C(O)P(=O)(O)O Z2050515563 [0,1,0,0,1,0|1,0,1]=4 75 B8R0.27 CP(=O)(C)C(O)C(=O)O Z1262512998 [0,1,0,0,1,0|2,0,0]=4 76 B10R0.92 CP(=O)(O)CCC(N)C(=O)O Z2737639744 [0,1,0,0,0,1|1,0,0]=3 77 B10R0.114 O=P(O)(O)CC(O)P(=O)(O)O Z1954805971 [0,2,0,0,0,0|1,0,0]=3 78 B8R1.23 O=C1CC(C1)C(=O)O Z235344247 [1,0,0,1,0,0|2,0,0]=4 79 B6R0.2 NC(=O)CC(=O)O Z963467736 [1,0,0,0,1,0|2,0,0]=4 80 B6R0.2 O=C(O)CC(=O)O Z57965450 [1,0,0,0,1,0|1,0,0]=3 81 B8R0.28 CC(=O)CCCC(=O)O Z147652222 [1,0,0,0,0,1|2,0,0]=4 82 B8R0.28 CC(=O)NCCC(=O)O Z56886421 [1,0,0,0,0,1|2,0,0]=4 83 B8R0.28 CC(=O)OCCC(=O)O Z216124300 [1,0,0,0,0,1|2,0,0]=4 84 B8R0.28 NC(=O)CCCC(=O)O Z336080698 [1,0,0,0,0,1|2,0,0]=4 85 B8R0.28 NC(=O)CNCC(=O)O Z4658099947 [1,0,0,0,0,1|2,0,0]=4 86 B8R0.28 NC(=O)CSCC(=O)O Z19691778 [1,0,0,0,0,1|2,0,0]=4 87 B8R0.28 NC(=O)NCCC(=O)O Z56347556 [1,0,0,0,0,1|2,0,0]=4 88 B8R0.28 O=C(O)CCCC(=O)O Z57127454 [1,0,0,0,0,1|1,0,0]=3 89 B8R0.28 O=C(O)CNCC(=O)O Z104476528 [1,0,0,0,0,1|1,0,0]=3 90 B8R0.28 O=C(O)COCC(=O)O Z57965384 [1,0,0,0,0,1|1,0,0]=3 91 B8R0.28 O=C(O)CSCC(=O)O Z104478584 [1,0,0,0,0,1|1,0,0]=3