0 B10R0.165 CC(C)(CC(=O)O)CC(=O)O Z104510054 [0,0,0,0,0,0|1,0,0]=1 1 B10R0.165 CN(C)CC(C)(C)CC(=O)O Z4325360477 [0,0,0,0,0,0|4,0,0]=4 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|2,0,1]=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|0,0,0]=1 11 B9R0.58 CCCC(C)(C)CC(=O)O Z1198160073 [1,0,0,0,0,0|2,0,1]=4 12 B9R0.58 COCC(C)(C)CC(=O)O Z1434171899 [1,0,0,0,0,0|3,0,0]=4 13 B9R0.58 COCC(C)(N)CC(=O)O Z3379727619 [1,0,0,0,0,0|3,0,0]=4 14 B11R0.210 CCC(C)(CC(=O)O)CC(=O)O Z104442530 [0,1,0,0,0,0|1,0,0]=2 15 B11R0.255 CC(C)(CC(=O)O)CC(=O)CN Z4131382001 [0,1,0,0,0,0|2,0,0]=3 16 B11R0.255 COC(=O)CC(C)(C)CC(=O)O Z1262511250 [0,1,0,0,0,0|1,0,0]=2 17 B11R1.489 CC1(NC(=O)CC1C(=O)O)C Z2681264981 [0,0,0,1,0,0|3,0,0]=4 18 B11R1.489 CC1(OC(=O)CC1C(=O)O)C Z1201617404 [0,0,0,1,0,0|3,0,0]=4 19 B11R1.732 CC(=O)[C@@H]1[C@H](C1(C)C)C(=O)O Z4283449312 [0,0,0,1,0,0|2,0,0]=3 20 B11R1.732 CC1([C@H]([C@H]1C(=O)O)C(=O)O)C Z1198166016 [0,0,0,1,0,0|1,0,0]=2 21 B11R1.933 O=C(O)CC1(CC1)C[N+](=O)[O-] Z4502956316 [0,0,0,1,0,0|2,0,1]=4 22 B9R0.11 CC(=O)CC(C)(C)C(=O)O Z1205493714 [0,0,0,0,1,0|2,0,0]=3 23 B9R0.11 CC(=O)NC(C)(C)C(=O)O Z801820486 [0,0,0,0,1,0|3,0,0]=4 24 B9R0.11 CC(O)(CC(=O)O)C(=O)O Z1255442426 [0,0,0,0,1,0|0,0,0]=1 25 B11R0.232 CC(=O)OCC(C)(C)CC(=O)O Z1262553534 [0,0,0,0,0,1|2,0,0]=3 26 B8R0.5 CC(CCN)CC(=O)O Z1442184827 [2,0,0,0,0,0|1,0,1]=4 27 B8R0.5 CCCC(C)CC(=O)O Z352782810 [2,0,0,0,0,0|1,0,1]=4 28 B8R0.5 CCCC(O)CC(=O)O Z982132146 [2,0,0,0,0,0|1,0,1]=4 29 B8R0.5 COCC(C)CC(=O)O Z992443864 [2,0,0,0,0,0|2,0,0]=4 30 B8R0.28 CC(=O)CCCC(=O)O Z147652222 [2,0,0,0,0,0|1,0,0]=3 31 B8R0.28 CC(=O)NCCC(=O)O Z56886421 [2,0,0,0,0,0|2,0,0]=4 32 B8R0.28 CC(=O)OCCC(=O)O Z216124300 [2,0,0,0,0,0|2,0,0]=4 33 B8R0.28 NC(=O)CCCC(=O)O Z336080698 [2,0,0,0,0,0|1,0,0]=3 34 B8R0.28 NC(=O)CNCC(=O)O Z4658099947 [2,0,0,0,0,0|2,0,0]=4 35 B8R0.28 NC(=O)CSCC(=O)O Z19691778 [2,0,0,0,0,0|2,0,0]=4 36 B8R0.28 NC(=O)NCCC(=O)O Z56347556 [2,0,0,0,0,0|2,0,0]=4 37 B8R0.28 O=C(O)CCCC(=O)O Z57127454 [2,0,0,0,0,0|0,0,0]=2 38 B8R0.28 O=C(O)CNCC(=O)O Z104476528 [2,0,0,0,0,0|1,0,0]=3 39 B8R0.28 O=C(O)COCC(=O)O Z57965384 [2,0,0,0,0,0|1,0,0]=3 40 B8R0.28 O=C(O)CSCC(=O)O Z104478584 [2,0,0,0,0,0|1,0,0]=3 41 B8R0.34 C=CC(C)(C)CC(=O)O Z1198162637 [2,0,0,0,0,0|1,0,1]=4 42 B8R0.34 CC(C)(CN)CC(=O)O Z1723849148 [2,0,0,0,0,0|2,0,0]=4 43 B8R0.34 CC(O)(CN)CC(=O)O Z2379087949 [2,0,0,0,0,0|1,0,0]=3 44 B8R0.34 CCC(C)(C)CC(=O)O Z1198160089 [2,0,0,0,0,0|1,0,1]=4 45 B10R0.31 CS(=O)(=O)C[C@H](O)CC(=O)O Z3271509641 [1,1,0,0,0,0|1,0,1]=4 46 B10R0.47 COC(=O)CC(C)(C)C(=O)O Z1255393158 [0,1,0,0,1,0|1,0,0]=3 47 B10R0.47 COC(=O)NC(C)(C)C(=O)O Z801822452 [0,1,0,0,1,0|2,0,0]=4 48 B10R0.119 CC(CN)(CC(=O)O)C(=O)O Z1262524919 [0,1,0,0,1,0|1,0,0]=3 49 B12R0.271 CCCC(O)(CC(=O)O)CC(=O)O Z1262526051 [0,2,0,0,0,0|0,0,0]=2 50 B12R0.694 O=C(O)CC(O)(CC(=O)O)C(=O)O Z2239042782 [0,2,0,0,0,0|0,0,1]=3 51 B12R0.500 COC(=O)CC(C)(C)CC(=O)CN Z4131381999 [0,2,0,0,0,0|2,0,0]=4 52 B12R0.744 CCOC(=O)CC(C)(C)CC(=O)O Z1262513223 [0,2,0,0,0,0|1,0,0]=3 53 B10R1.54 O=C(O)CC1CNC(=O)C1 Z1203747646 [1,0,0,1,0,0|1,0,0]=3 54 B10R1.54 O=C(O)CC1COC(=O)C1 Z1205494290 [1,0,0,1,0,0|0,0,0]=2 55 B10R1.59 CC1CC(=O)NC1C(=O)O Z1198179510 [1,0,0,1,0,0|1,0,0]=3 56 B10R1.59 CC1CC(C(O1)C(=O)O)C Z1947908132 [1,0,0,1,0,0|1,0,1]=4 57 B10R1.59 CC1OC(=O)NC1C(=O)O Z1203735062 [1,0,0,1,0,0|2,0,0]=4 58 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 59 B10R1.282 CC1[C@@H]([C@H]1C(=O)O)C(=O)O Z2311222768 [1,0,0,1,0,0|0,0,0]=2 60 B10R1.371 O=C(O)CC1CS(=O)(=O)C1 Z1551962059 [1,0,0,1,0,0|1,0,1]=4 61 B10R1.42 CC1(C(C1C(=O)O)C=O)C Z1205493986 [1,0,0,1,0,0|1,0,0]=3 62 B10R1.370 O=C(O)CC1(CCCC1)O Z982131876 [1,0,0,1,0,0|1,0,1]=4 63 B10R1.442 CC(=O)CC1(CC1)C(=O)O Z2732453061 [0,0,0,1,1,0|2,0,0]=4 64 B10R1.470 CC1(CNC(=O)C1)C(=O)O Z1642347436 [0,0,0,1,1,0|2,0,0]=4 65 B10R1.470 CC1=NOC(C1)(C)C(=O)O Z1198309644 [0,0,0,1,1,0|2,0,0]=4 66 B12R1.1826 O=C(O)CC1(CCC1)CC(=O)O Z1255418326 [0,1,0,1,0,0|1,0,0]=3 67 B12R1.1280 CC1(CC(=O)NCC1C(=O)O)C Z2732510867 [0,1,0,1,0,0|2,0,0]=4 68 B12R1.1711 COC(=O)[C@@H]1[C@@H](C1(C)C)C(=O)O Z1955918573 [0,1,0,1,0,0|1,0,0]=3 69 B12R1.1337 CC(=O)[C@@H]1C[C@@H](C1(C)C)C(=O)O Z2289769705 [0,1,0,1,0,0|2,0,0]=4 70 B12R2.1170 O=C(O)C1C2C1(COC2=O)Br Z2734783141 [0,0,0,2,0,0|1,0,0]=3 71 B8R0.23 C/C(=C\C(=O)O)/C(=O)O Z104476308 [1,0,0,0,1,0|0,0,2]=4 72 B8R0.23 C=C(CC(=O)O)C(=O)O Z57127539 [1,0,0,0,1,0|0,0,2]=4 73 B8R0.23 CC(=O)N(C)CC(=O)O Z85895184 [1,0,0,0,1,0|2,0,0]=4 74 B8R0.23 CC(=O)NC(C)C(=O)O Z104483794 [1,0,0,0,1,0|2,0,0]=4 75 B8R0.23 CC(=O)N[C@@H](C)C(=O)O Z98655371 [1,0,0,0,1,0|2,0,0]=4 76 B8R0.23 CC(=O)N[C@H](C)C(=O)O Z829930658 [1,0,0,0,1,0|2,0,0]=4 77 B8R0.23 CC(CC(=O)N)C(=O)O Z1203581899 [1,0,0,0,1,0|1,0,0]=3 78 B8R0.23 CC(CC(=O)O)C(=O)N Z1203579878 [1,0,0,0,1,0|1,0,0]=3 79 B8R0.23 CC(CS(=O)C)C(=O)O Z802572188 [1,0,0,0,1,0|2,0,0]=4 80 B8R0.23 CC(NC(=O)N)C(=O)O Z56858169 [1,0,0,0,1,0|2,0,0]=4 81 B8R0.23 CN(CC(=O)O)C(=O)N Z126513734 [1,0,0,0,1,0|2,0,0]=4 82 B8R0.23 NC(=O)CC(N)C(=O)O Z104481196 [1,0,0,0,1,0|2,0,0]=4 83 B8R0.23 NC(=O)C[C@@H](N)C(=O)O Z1147451758 [1,0,0,0,1,0|2,0,0]=4 84 B8R0.23 NC(=O)C[C@H](N)C(=O)O Z1066276474 [1,0,0,0,1,0|2,0,0]=4 85 B8R0.23 NC(=O)[C@@H](N)CC(=O)O Z1198149443 [1,0,0,0,1,0|2,0,0]=4 86 B8R0.23 NC(CC(=O)O)C(=O)O Z104474760 [1,0,0,0,1,0|1,0,0]=3 87 B8R0.23 N[C@@H](CC(=O)O)C(=O)O Z995084132 [1,0,0,0,1,0|1,0,0]=3 88 B8R0.23 N[C@H](CC(=O)O)C(=O)O Z1079451886 [1,0,0,0,1,0|1,0,0]=3 89 B8R0.23 O=C(O)CC(=O)C(=O)O Z271128590 [1,0,0,0,1,0|0,0,2]=4 90 B8R0.23 O=C(O)CC(O)C(=O)O Z104473230 [1,0,0,0,1,0|0,0,0]=2 91 B8R0.23 O=C(O)CC(S)C(=O)O Z104478826 [1,0,0,0,1,0|0,1,0]=3 92 B8R0.23 O=C(O)C[C@@H](O)C(=O)O Z1205493568 [1,0,0,0,1,0|0,0,0]=2 93 B8R0.23 O=C(O)C[C@H](O)C(=O)O Z1201618618 [1,0,0,0,1,0|0,0,0]=2 94 B8R0.12 CCCC(C)(O)C(=O)O Z788000960 [1,0,0,0,1,0|1,0,1]=4 95 B8R0.12 COCC(C)(O)C(=O)O Z992448466 [1,0,0,0,1,0|2,0,0]=4 96 B8R0.37 CC(C)(C(=O)N)C(=O)O Z1198174895 [0,0,0,0,2,0|2,0,0]=4 97 B8R0.37 CC(N)(C(=O)O)C(=O)O Z4968335428 [0,0,0,0,2,0|1,0,0]=3 98 B8R0.37 CC(O)C(C)(O)C(=O)O Z1205494313 [0,0,0,0,2,0|1,0,1]=4 99 B10R0.96 CC(CCC(=O)O)CC(=O)O Z104477714 [1,0,0,0,0,1|0,0,0]=2 100 B10R0.43 CC(=O)C(C)(C)CCC(=O)O Z1262511309 [0,0,0,0,1,1|2,0,0]=4 101 B10R0.43 CC(=O)CCC(C)(C)C(=O)O Z1255406328 [0,0,0,0,1,1|2,0,0]=4 102 B10R0.43 CC(C)(CCC(=O)O)C(=O)O Z1255464958 [0,0,0,0,1,1|1,0,0]=3 103 B10R0.43 CC(C)(SCC(=O)O)C(=O)O Z1251354570 [0,0,0,0,1,1|1,0,0]=3