0 B10R0.165 CC(C)(CC(=O)O)CC(=O)O Z104510054 [0,0,0,0,0,0|0,0,0]=0 1 B10R0.165 CN(C)CC(C)(C)CC(=O)O Z4325360477 [0,0,0,0,0,0|3,0,0]=3 2 B10R0.165 O=C(O)CC(F)(F)CC(=O)O Z56827438 [0,0,0,0,0,0|2,0,0]=2 3 B10R0.165 O=C(O)CS(=O)(=O)CC(=O)O Z1198149360 [0,0,0,0,0,0|3,0,0]=3 4 B9R0.53 C/C(=C\C(=O)O)/CC(=O)O Z1198157053 [1,0,0,0,0,0|0,0,2]=3 5 B9R0.53 CC(C)CC(C)CC(=O)O Z352782544 [1,0,0,0,0,0|2,0,1]=4 6 B9R0.53 CC(CC(=O)O)CC(=O)O Z1041180516 [1,0,0,0,0,0|0,0,0]=1 7 B9R0.53 CC(CC(=O)O)CN(C)C Z2824350104 [1,0,0,0,0,0|3,0,0]=4 8 B9R0.53 CC(CC(=O)O)NC(=O)N Z398943198 [1,0,0,0,0,0|2,0,0]=3 9 B9R0.53 CN(CC(=O)O)CC(=O)O Z119894774 [1,0,0,0,0,0|1,0,0]=2 10 B9R0.53 O=C(O)CC(O)CC(=O)O Z1198167174 [1,0,0,0,0,0|1,0,0]=2 11 B9R0.58 CCCC(C)(C)CC(=O)O Z1198160073 [1,0,0,0,0,0|1,0,1]=3 12 B9R0.58 COCC(C)(C)CC(=O)O Z1434171899 [1,0,0,0,0,0|2,0,0]=3 13 B9R0.58 COCC(C)(N)CC(=O)O Z3379727619 [1,0,0,0,0,0|3,0,0]=4 14 B9R0.58 C[N+](C)(CCO)CC(=O)[O-] Z1198155437 [1,0,0,0,0,0|1,0,2]=4 15 B11R0.210 CCC(C)(CC(=O)O)CC(=O)O Z104442530 [0,1,0,0,0,0|0,0,0]=1 16 B11R0.255 C=CC(=O)NC(C)(C)CC(=O)C Z104492162 [0,1,0,0,0,0|3,0,0]=4 17 B11R0.255 CC(C)(CC(=O)O)CC(=O)CN Z4131382001 [0,1,0,0,0,0|1,0,0]=2 18 B11R0.255 COC(=O)CC(C)(C)CC(=O)O Z1262511250 [0,1,0,0,0,0|0,0,0]=1 19 B11R1.489 CC1(NC(=O)CC1C(=O)O)C Z2681264981 [0,0,0,1,0,0|2,0,0]=3 20 B11R1.489 CC1(OC(=O)CC1C(=O)O)C Z1201617404 [0,0,0,1,0,0|2,0,0]=3 21 B11R1.732 CC(=O)[C@@H]1[C@H](C1(C)C)C(=O)O Z4283449312 [0,0,0,1,0,0|1,0,0]=2 22 B11R1.732 CC1([C@H]([C@H]1C(=O)O)C(=O)O)C Z1198166016 [0,0,0,1,0,0|0,0,0]=1 23 B11R1.933 O=C(O)CC1(CC1)C[N+](=O)[O-] Z4502956316 [0,0,0,1,0,0|1,0,1]=3 24 B11R1.1413 CC1(CC(C1)(F)F)CC(=O)O Z4582191512 [0,0,0,1,0,0|2,0,1]=4 25 B9R0.11 CC(=O)CC(C)(C)C(=O)O Z1205493714 [0,0,0,0,1,0|1,0,0]=2 26 B9R0.11 CC(=O)NC(C)(C)C(=O)O Z801820486 [0,0,0,0,1,0|2,0,0]=3 27 B9R0.11 CC(C)(CC(=O)O)C(F)F Z1934556434 [0,0,0,0,1,0|2,0,1]=4 28 B9R0.11 CC(C)(CC(F)F)C(=O)O Z1321944873 [0,0,0,0,1,0|2,0,1]=4 29 B9R0.11 CC(C)CC(C)(C)C(=O)O Z995179602 [0,0,0,0,1,0|2,0,1]=4 30 B9R0.11 CC(N)C(C)(C)CC(=O)O Z4138536717 [0,0,0,0,1,0|2,0,1]=4 31 B9R0.11 CC(O)(CC(=O)O)C(=O)O Z1255442426 [0,0,0,0,1,0|1,0,0]=2 32 B9R0.11 CN(C)CC(C)(C)C(=O)O Z2941395068 [0,0,0,0,1,0|3,0,0]=4 33 B11R0.232 CC(=O)OCC(C)(C)CC(=O)O Z1262553534 [0,0,0,0,0,1|1,0,0]=2 34 B8R0.5 CC(CCN)CC(=O)O Z1442184827 [2,0,0,0,0,0|1,0,1]=4 35 B8R0.5 CCCC(C)CC(=O)O Z352782810 [2,0,0,0,0,0|1,0,1]=4 36 B8R0.5 COCC(C)CC(=O)O Z992443864 [2,0,0,0,0,0|2,0,0]=4 37 B8R0.28 CC(=O)CCCC(=O)O Z147652222 [2,0,0,0,0,0|1,0,0]=3 38 B8R0.28 CC(=O)NCCC(=O)O Z56886421 [2,0,0,0,0,0|2,0,0]=4 39 B8R0.28 CC(=O)OCCC(=O)O Z216124300 [2,0,0,0,0,0|2,0,0]=4 40 B8R0.28 NC(=O)CCCC(=O)O Z336080698 [2,0,0,0,0,0|1,0,0]=3 41 B8R0.28 NC(=O)CNCC(=O)O Z4658099947 [2,0,0,0,0,0|2,0,0]=4 42 B8R0.28 NC(=O)CSCC(=O)O Z19691778 [2,0,0,0,0,0|2,0,0]=4 43 B8R0.28 NC(=O)NCCC(=O)O Z56347556 [2,0,0,0,0,0|2,0,0]=4 44 B8R0.28 O=C(O)CCCC(=O)O Z57127454 [2,0,0,0,0,0|0,0,0]=2 45 B8R0.28 O=C(O)CNCC(=O)O Z104476528 [2,0,0,0,0,0|1,0,0]=3 46 B8R0.28 O=C(O)COCC(=O)O Z57965384 [2,0,0,0,0,0|1,0,0]=3 47 B8R0.28 O=C(O)CSCC(=O)O Z104478584 [2,0,0,0,0,0|1,0,0]=3 48 B8R0.34 C=CC(C)(C)CC(=O)O Z1198162637 [2,0,0,0,0,0|0,0,1]=3 49 B8R0.34 CC(=O)NC(C)(C)CO Z68299519 [2,0,0,0,0,0|2,0,0]=4 50 B8R0.34 CC(C)(C#N)CC(=O)O Z1205494237 [2,0,0,0,0,0|1,0,1]=4 51 B8R0.34 CC(C)(CN)CC(=O)O Z1723849148 [2,0,0,0,0,0|1,0,0]=3 52 B8R0.34 CC(C)(CO)CC(=N)N Z4074619777 [2,0,0,0,0,0|2,0,0]=4 53 B8R0.34 CC(O)(CN)CC(=O)O Z2379087949 [2,0,0,0,0,0|2,0,0]=4 54 B8R0.34 CCC(C)(C)CC(=O)O Z1198160089 [2,0,0,0,0,0|0,0,1]=3 55 B8R0.34 COC(C)(C)CC(=O)O Z1205494411 [2,0,0,0,0,0|1,0,1]=4 56 B10R0.47 COC(=O)CC(C)(C)C(=O)O Z1255393158 [0,1,0,0,1,0|0,0,0]=2 57 B10R0.47 COC(=O)NC(C)(C)C(=O)O Z801822452 [0,1,0,0,1,0|1,0,0]=3 58 B10R0.119 CC(CN)(CC(=O)O)C(=O)O Z1262524919 [0,1,0,0,1,0|0,0,0]=2 59 B12R0.271 CCCC(O)(CC(=O)O)CC(=O)O Z1262526051 [0,2,0,0,0,0|1,0,0]=3 60 B12R0.694 O=C(O)CC(O)(CC(=O)O)C(=O)O Z2239042782 [0,2,0,0,0,0|1,0,1]=4 61 B12R0.500 COC(=O)CC(C)(C)CC(=O)CN Z4131381999 [0,2,0,0,0,0|1,0,0]=3 62 B12R0.744 CCOC(=O)CC(C)(C)CC(=O)O Z1262513223 [0,2,0,0,0,0|0,0,0]=2 63 B10R1.54 O=C(O)CC1CNC(=O)C1 Z1203747646 [1,0,0,1,0,0|1,0,0]=3 64 B10R1.54 O=C(O)CC1COC(=O)C1 Z1205494290 [1,0,0,1,0,0|0,0,0]=2 65 B10R1.59 CC1CC(=O)NC1C(=O)O Z1198179510 [1,0,0,1,0,0|1,0,0]=3 66 B10R1.59 CC1CC(C(O1)C(=O)O)C Z1947908132 [1,0,0,1,0,0|1,0,1]=4 67 B10R1.59 CC1OC(=O)NC1C(=O)O Z1203735062 [1,0,0,1,0,0|2,0,0]=4 68 B10R1.282 C=C1[C@@H]([C@H]1C(=O)O)C(=O)O Z2306725862 [1,0,0,1,0,0|0,0,2]=4 69 B10R1.282 CC1[C@@H]([C@H]1C(=O)O)C(=O)O Z2311222768 [1,0,0,1,0,0|0,0,0]=2 70 B10R1.371 O=C(O)CC1CS(=O)(=O)C1 Z1551962059 [1,0,0,1,0,0|1,0,1]=4 71 B10R1.42 C#C[C@H]1[C@H](C1(C)C)C(=O)O Z4262879750 [1,0,0,1,0,0|1,0,1]=4 72 B10R1.42 CC1(C(C1C(=O)O)C=O)C Z1205493986 [1,0,0,1,0,0|0,0,0]=2 73 B10R1.42 CC1([C@H]([C@H]1C(=O)O)C#N)C Z3931768908 [1,0,0,1,0,0|1,0,1]=4 74 B10R1.128 CC1(CCCC1C(=O)O)C Z1205494169 [1,0,0,1,0,0|1,0,1]=4 75 B10R1.128 CC1(CCNC1C(=O)O)C Z2301438439 [1,0,0,1,0,0|1,0,1]=4 76 B10R1.128 CC1(CNCC1C(=O)O)C Z1741975323 [1,0,0,1,0,0|2,0,0]=4 77 B10R1.370 CC1(CCCC1)CC(=O)O Z1205494632 [1,0,0,1,0,0|1,0,1]=4 78 B10R1.444 CC1(CC(=O)OC1CN)C Z3034848963 [1,0,0,1,0,0|1,0,1]=4 79 B10R1.120 CC1(CC(=O)CNC1=O)C Z2582786837 [0,0,0,1,1,0|2,0,0]=4 80 B10R1.442 CC(=O)CC1(CC1)C(=O)O Z2732453061 [0,0,0,1,1,0|1,0,0]=3 81 B10R1.442 CC(=O)NC1(CC1)C(=O)O Z1205494618 [0,0,0,1,1,0|2,0,0]=4 82 B10R1.442 NC(=O)NC1(CC1)C(=O)O Z1203590286 [0,0,0,1,1,0|2,0,0]=4 83 B10R1.470 CC1(CNC(=O)C1)C(=O)O Z1642347436 [0,0,0,1,1,0|1,0,0]=3 84 B10R1.470 C[C@@]1(CCC(=O)N1)C(=O)O Z2740745597 [0,0,0,1,1,0|2,0,0]=4 85 B12R1.1822 CC(=CC1C(C1(C)C)C(=O)O)C Z166667648 [0,0,0,1,0,1|2,0,0]=4 86 B12R1.3799 CC1(CCC(=O)N1)CCC(=O)O Z1262521210 [0,0,0,1,0,1|2,0,0]=4 87 B12R1.1828 CS(=O)(=O)CC1(CC1)CC(=O)O Z1263566500 [0,1,0,1,0,0|1,0,1]=4 88 B12R1.1826 O=C(O)CC1(CCC1)CC(=O)O Z1255418326 [0,1,0,1,0,0|0,0,0]=2 89 B12R1.1280 CC1(CC(=O)NCC1C(=O)O)C Z2732510867 [0,1,0,1,0,0|1,0,0]=3 90 B12R1.1711 COC(=O)[C@@H]1[C@@H](C1(C)C)C(=O)O Z1955918573 [0,1,0,1,0,0|0,0,0]=2 91 B12R1.1337 CC(=O)[C@@H]1C[C@@H](C1(C)C)C(=O)O Z2289769705 [0,1,0,1,0,0|1,0,0]=3 92 B12R2.1170 O=C(O)C1C2C1(COC2=O)Br Z2734783141 [0,0,0,2,0,0|1,0,0]=3 93 B8R0.23 C/C(=C\C(=O)O)/C(=O)O Z104476308 [1,0,0,0,1,0|0,0,2]=4 94 B8R0.23 C=C(CC(=O)O)C(=O)O Z57127539 [1,0,0,0,1,0|0,0,2]=4 95 B8R0.23 CC(=O)N(C)CC(=O)O Z85895184 [1,0,0,0,1,0|2,0,0]=4 96 B8R0.23 CC(=O)NC(C)C(=O)O Z104483794 [1,0,0,0,1,0|2,0,0]=4 97 B8R0.23 CC(=O)N[C@@H](C)C(=O)O Z98655371 [1,0,0,0,1,0|2,0,0]=4 98 B8R0.23 CC(=O)N[C@H](C)C(=O)O Z829930658 [1,0,0,0,1,0|2,0,0]=4 99 B8R0.23 CC(CC(=O)N)C(=O)O Z1203581899 [1,0,0,0,1,0|1,0,0]=3 100 B8R0.23 CC(CC(=O)O)C(=O)N Z1203579878 [1,0,0,0,1,0|1,0,0]=3 101 B8R0.23 CC(CS(=O)C)C(=O)O Z802572188 [1,0,0,0,1,0|2,0,0]=4 102 B8R0.23 CC(NC(=O)N)C(=O)O Z56858169 [1,0,0,0,1,0|2,0,0]=4 103 B8R0.23 CN(CC(=O)O)C(=O)N Z126513734 [1,0,0,0,1,0|2,0,0]=4 104 B8R0.23 NC(=O)CC(N)C(=O)O Z104481196 [1,0,0,0,1,0|2,0,0]=4 105 B8R0.23 NC(=O)C[C@@H](N)C(=O)O Z1147451758 [1,0,0,0,1,0|2,0,0]=4 106 B8R0.23 NC(=O)C[C@H](N)C(=O)O Z1066276474 [1,0,0,0,1,0|2,0,0]=4 107 B8R0.23 NC(=O)[C@@H](N)CC(=O)O Z1198149443 [1,0,0,0,1,0|2,0,0]=4 108 B8R0.23 NC(CC(=O)O)C(=O)O Z104474760 [1,0,0,0,1,0|1,0,0]=3 109 B8R0.23 N[C@@H](CC(=O)O)C(=O)O Z995084132 [1,0,0,0,1,0|1,0,0]=3 110 B8R0.23 N[C@H](CC(=O)O)C(=O)O Z1079451886 [1,0,0,0,1,0|1,0,0]=3 111 B8R0.23 O=C(O)CC(=O)C(=O)O Z271128590 [1,0,0,0,1,0|1,0,1]=4 112 B8R0.23 O=C(O)CC(O)C(=O)O Z104473230 [1,0,0,0,1,0|1,0,0]=3 113 B8R0.23 O=C(O)CC(S)C(=O)O Z104478826 [1,0,0,0,1,0|1,0,0]=3 114 B8R0.23 O=C(O)C[C@@H](O)C(=O)O Z1205493568 [1,0,0,0,1,0|1,0,0]=3 115 B8R0.23 O=C(O)C[C@H](O)C(=O)O Z1201618618 [1,0,0,0,1,0|1,0,0]=3 116 B8R0.12 CC(C)(CCN)C(=O)O Z1198151185 [1,0,0,0,1,0|1,0,1]=4 117 B8R0.12 CC(C)(CCO)C(=O)[O-] Z2939606946 [1,0,0,0,1,0|0,0,2]=4 118 B8R0.12 COCC(C)(C)C(=O)O Z1198275672 [1,0,0,0,1,0|2,0,0]=4 119 B8R0.12 CSCC(C)(C)C(=O)O Z1205494330 [1,0,0,0,1,0|2,0,0]=4 120 B8R0.37 CC(C)(C(=O)N)C(=O)O Z1198174895 [0,0,0,0,2,0|1,0,0]=3 121 B8R0.37 CC(N)(C(=O)O)C(=O)O Z4968335428 [0,0,0,0,2,0|1,0,0]=3 122 B10R0.96 CC(CCC(=O)O)CC(=O)O Z104477714 [1,0,0,0,0,1|0,0,0]=2 123 B10R0.105 CC(C)(CCN)CCC(=O)O Z1262246206 [1,0,0,0,0,1|1,0,1]=4 124 B10R0.43 CC(=O)C(C)(C)CCC(=O)O Z1262511309 [0,0,0,0,1,1|1,0,0]=3 125 B10R0.43 CC(=O)CCC(C)(C)C(=O)O Z1255406328 [0,0,0,0,1,1|1,0,0]=3 126 B10R0.43 CC(C)(CCC(=O)O)C(=O)O Z1255464958 [0,0,0,0,1,1|0,0,0]=2 127 B10R0.43 CC(C)(SCC(=O)O)C(=O)O Z1251354570 [0,0,0,0,1,1|0,0,0]=2