0 B7R0.2 CC(CN)CC(=O)O Z1436472873 [0,0,0,0,0,0|3,0,1]=4 1 B7R0.2 CCC(C)CC(=O)O Z352782882 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.2 CCC(N)CC(=O)O Z1708090940 [0,0,0,0,0,0|3,0,1]=4 3 B7R0.2 CCN(C)CC(=O)O Z1459897022 [0,0,0,0,0,0|2,0,1]=3 4 B7R0.2 CN(CC(=O)O)N=O Z1198151307 [0,0,0,0,0,0|2,0,0]=2 5 B7R0.2 CNC(=O)CC(=O)O Z963467722 [0,0,0,0,0,0|3,0,1]=4 6 B7R0.2 COC(C)CC(=O)O Z431536426 [0,0,0,0,0,0|4,0,0]=4 7 B7R0.2 NCC(O)CC(=O)O Z1255390571 [0,0,0,0,0,0|2,0,1]=3 8 B7R0.2 NC[C@@H](O)CC(=O)O Z1203578293 [0,0,0,0,0,0|2,0,1]=3 9 B7R0.2 NC[C@H](O)CC(=O)O Z1198160294 [0,0,0,0,0,0|2,0,1]=3 10 B6R0.2 C=C(C)CC(=O)O Z295890066 [1,0,0,0,0,0|2,0,0]=3 11 B6R0.2 CC(C)CC(=O)O Z104474910 [1,0,0,0,0,0|2,0,1]=4 12 B6R0.2 CC(N)CC(=O)O Z147647144 [1,0,0,0,0,0|2,0,1]=4 13 B6R0.2 CN(C)CC(=O)N Z54750057 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.2 CN(C)CC(=O)O Z235580496 [1,0,0,0,0,0|1,0,1]=3 15 B6R0.2 CS(=O)CC(=O)N Z1203581973 [1,0,0,0,0,0|3,0,0]=4 16 B6R0.2 C[C@H](N)CC(=O)O Z1741969208 [1,0,0,0,0,0|2,0,1]=4 17 B6R0.2 NC(=O)CC(=O)N Z104473780 [1,0,0,0,0,0|3,0,0]=4 18 B6R0.2 NC(=O)CC(=O)O Z963467736 [1,0,0,0,0,0|2,0,0]=3 19 B6R0.2 O=C(O)CC(=O)O Z57965450 [1,0,0,0,0,0|1,0,0]=2 20 B6R0.4 C#CCCC(=O)O Z295890062 [1,0,0,0,0,0|2,0,1]=4 21 B6R0.4 C=CCCC(=O)C Z406376894 [1,0,0,0,0,0|3,0,0]=4 22 B6R0.4 C=CCCC(=O)O Z995028722 [1,0,0,0,0,0|2,0,0]=3 23 B6R0.4 CCCCC(=O)O Z104473312 [1,0,0,0,0,0|2,0,1]=4 24 B6R0.4 CCNCC(=O)N Z1459435506 [1,0,0,0,0,0|2,0,1]=4 25 B6R0.4 CCNCC(=O)O Z744593094 [1,0,0,0,0,0|1,0,1]=3 26 B6R0.4 CCOCC(=O)O Z104495232 [1,0,0,0,0,0|2,0,1]=4 27 B6R0.4 COCCC(=O)O Z285184634 [1,0,0,0,0,0|3,0,0]=4 28 B6R0.4 CSCCC(=O)O Z54719251 [1,0,0,0,0,0|3,0,0]=4 29 B6R0.4 NCCCC(=O)O Z104475620 [1,0,0,0,0,0|2,0,1]=4 30 B6R0.4 O=C(O)CCCS Z147642510 [1,0,0,0,0,0|1,1,1]=4 31 B8R0.2 C=CC(C)C(C)C(=O)O Z1205494257 [0,1,0,0,0,0|3,0,0]=4 32 B8R0.2 CC[C@@H](O)[C@@H](C)C(=O)O Z1205494177 [0,1,0,0,0,0|2,0,1]=4 33 B8R0.2 NC[C@@H](O)[C@@H](O)C(=O)O Z3270796459 [0,1,0,0,0,0|2,0,1]=4 34 B8R0.2 O=C/C(=C(\Cl)/C(=O)O)/Cl Z147641078 [0,1,0,0,0,0|2,0,1]=4 35 B8R0.5 CCCC(O)CC(=O)O Z982132146 [0,1,0,0,0,0|2,0,1]=4 36 B8R0.5 CCCN(C)CC(=O)O Z1259273358 [0,1,0,0,0,0|2,0,1]=4 37 B8R0.16 CCN(CC)CC(=O)O Z1250132725 [0,1,0,0,0,0|2,0,1]=4 38 B8R0.16 COC(CN)CC(=O)O Z1827898018 [0,1,0,0,0,0|2,0,1]=4 39 B8R0.23 C/C(=C\C(=O)O)/C(=O)O Z104476308 [0,1,0,0,0,0|2,0,1]=4 40 B8R0.23 C=C(CC(=O)O)C(=O)O Z57127539 [0,1,0,0,0,0|2,0,0]=3 41 B8R0.23 CC(=O)N(C)CC(=O)O Z85895184 [0,1,0,0,0,0|1,0,0]=2 42 B8R0.23 CC(C)N(C)CC(=O)O Z763366300 [0,1,0,0,0,0|2,0,1]=4 43 B8R0.23 CC(CC(=O)N)C(=O)O Z1203581899 [0,1,0,0,0,0|3,0,0]=4 44 B8R0.23 CC(CC(=O)O)C(=O)N Z1203579878 [0,1,0,0,0,0|2,0,0]=3 45 B8R0.23 CN(CC(=O)O)C(=N)N Z1203577925 [0,1,0,0,0,0|2,0,0]=3 46 B8R0.23 CN(CC(=O)O)C(=O)N Z126513734 [0,1,0,0,0,0|1,0,0]=2 47 B8R0.23 NC(=O)CC(N)C(=O)O Z104481196 [0,1,0,0,0,0|3,0,0]=4 48 B8R0.23 NC(=O)C[C@@H](N)C(=O)O Z1147451758 [0,1,0,0,0,0|3,0,0]=4 49 B8R0.23 NC(=O)C[C@H](N)C(=O)O Z1066276474 [0,1,0,0,0,0|3,0,0]=4 50 B8R0.23 NC(=O)[C@@H](N)CC(=O)O Z1198149443 [0,1,0,0,0,0|2,0,0]=3 51 B8R0.23 NC(CC(=O)O)C(=O)O Z104474760 [0,1,0,0,0,0|2,0,0]=3 52 B8R0.23 N[C@@H](CC(=O)O)C(=O)O Z995084132 [0,1,0,0,0,0|2,0,0]=3 53 B8R0.23 N[C@H](CC(=O)O)C(=O)O Z1079451886 [0,1,0,0,0,0|2,0,0]=3 54 B8R0.23 O=C(O)/C=C(\I)/C(=O)O Z540727104 [0,1,0,0,0,0|2,0,1]=4 55 B8R0.23 O=C(O)CC(=O)C(=O)O Z271128590 [0,1,0,0,0,0|1,0,1]=3 56 B8R0.23 O=C(O)CC(O)C(=O)O Z104473230 [0,1,0,0,0,0|1,0,0]=2 57 B8R0.23 O=C(O)CC(S)C(=O)O Z104478826 [0,1,0,0,0,0|1,1,0]=3 58 B8R0.23 O=C(O)C[C@@H](O)C(=O)O Z1205493568 [0,1,0,0,0,0|1,0,0]=2 59 B8R0.23 O=C(O)C[C@H](O)C(=O)O Z1201618618 [0,1,0,0,0,0|1,0,0]=2 60 B8R0.34 C=CC(C)(C)CC(=O)O Z1198162637 [0,1,0,0,0,0|3,0,0]=4 61 B8R0.34 CC(O)(CN)CC(=O)O Z2379087949 [0,1,0,0,0,0|2,0,1]=4 62 B8R1.18 CC1CC(=O)NC1=O Z729209272 [0,0,0,1,0,0|3,0,0]=4 63 B8R1.18 CN1CC(=NC1=O)N Z1203653661 [0,0,0,1,0,0|3,0,0]=4 64 B8R1.18 CN1CC(=O)NC1=O Z104473250 [0,0,0,1,0,0|2,0,0]=3 65 B8R1.18 CN1CC(CC1=O)O Z1201051099 [0,0,0,1,0,0|2,0,1]=4 66 B8R1.18 CN1NC(=O)NC1=O Z1262691921 [0,0,0,1,0,0|3,0,0]=4 67 B8R1.18 NC1CC(=O)N(C1)O Z3806274909 [0,0,0,1,0,0|2,0,1]=4 68 B8R1.18 NC1CC(=O)NC1=O Z2901974060 [0,0,0,1,0,0|3,0,0]=4 69 B8R1.29 CC1(CN(C1=O)O)C Z4512942627 [0,0,0,1,0,0|2,0,1]=4 70 B8R1.34 O=C(O)CN1CCC1 Z1255373566 [0,0,0,1,0,0|2,0,1]=4 71 B8R1.43 O=C[C@@H]1C[C@H]1C(=O)O Z3664810585 [0,0,0,1,0,0|2,0,0]=3 72 B8R1.43 O=C[C@H]1C[C@H]1C(=O)O Z2944291920 [0,0,0,1,0,0|2,0,0]=3 73 B6R0.3 C=CC(N)C(=O)O Z3244810526 [0,0,0,0,1,0|3,0,0]=4 74 B6R0.3 CCC(O)C(=O)O Z246073650 [0,0,0,0,1,0|2,0,1]=4 75 B6R0.3 CN(N=O)C(=O)N Z104475776 [0,0,0,0,1,0|3,0,0]=4 76 B8R0.9 C=CC(N)CCC(=O)O Z1255431434 [0,0,0,0,0,1|3,0,0]=4 77 B8R0.9 CCN(C)CCC(=O)O Z1259335747 [0,0,0,0,0,1|2,0,1]=4 78 B5R0.1 C#CCC(=O)O Z295890060 [2,0,0,0,0,0|1,0,1]=4 79 B5R0.1 C/C=C/C(=O)O Z104476026 [2,0,0,0,0,0|1,0,1]=4 80 B5R0.1 CC(=O)CCO Z906206900 [2,0,0,0,0,0|2,0,0]=4 81 B5R0.1 CCCC(=O)O Z104495380 [2,0,0,0,0,0|1,0,1]=4 82 B5R0.1 CNCC(=O)N Z415678308 [2,0,0,0,0,0|1,0,1]=4 83 B5R0.1 CNCC(=O)O Z104480276 [2,0,0,0,0,0|0,0,1]=3 84 B5R0.1 COCC(=O)O Z104477404 [2,0,0,0,0,0|1,0,1]=4 85 B5R0.1 N#CCC(=O)O Z104476112 [2,0,0,0,0,0|1,0,1]=4 86 B5R0.1 N=C(N)NC=O Z1203578554 [2,0,0,0,0,0|2,0,0]=4 87 B5R0.1 NC(=O)CCO Z431951940 [2,0,0,0,0,0|2,0,0]=4 88 B5R0.1 NCCC(=O)O Z57127544 [2,0,0,0,0,0|1,0,1]=4 89 B5R0.1 NOCC(=O)O Z90662171 [2,0,0,0,0,0|2,0,0]=4 90 B5R0.1 O=C(O)/C=C/I Z2327124440 [2,0,0,0,0,0|1,0,1]=4 91 B5R0.1 O=C(O)CCCl Z203045320 [2,0,0,0,0,0|1,0,1]=4 92 B5R0.1 O=C(O)CCS Z104474322 [2,0,0,0,0,0|0,1,1]=4 93 B5R0.1 O=C(O)CNO Z1205493750 [2,0,0,0,0,0|0,0,0]=2 94 B5R0.3 CCN(C)C=O Z1258520870 [2,0,0,0,0,0|1,0,1]=4 95 B7R0.9 CC(C)(O)CC(=O)O Z982131798 [1,1,0,0,0,0|1,0,1]=4 96 B7R0.9 CS(=O)(=O)CC(=O)O Z295402410 [1,1,0,0,0,0|1,0,1]=4 97 B7R0.9 NS(=O)(=O)CC(=O)O Z331472332 [1,1,0,0,0,0|1,0,1]=4 98 B7R0.9 O=C(O)CP(=O)(O)O Z277558864 [1,1,0,0,0,0|0,1,0]=3 99 B7R0.16 CC(C(=O)O)C(=O)O Z787653408 [1,1,0,0,0,0|1,0,0]=3 100 B7R0.16 CC(O)C(C)C(=O)O Z982137146 [1,1,0,0,0,0|1,0,1]=4 101 B7R0.16 C[C@@H](C(=O)O)N(C)C Z1350606494 [1,1,0,0,0,0|1,0,1]=4 102 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O Z1201618669 [1,1,0,0,0,0|1,0,1]=4 103 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O Z813019058 [1,1,0,0,0,0|1,0,1]=4 104 B7R0.16 C[C@H](C(=O)O)N(C)C Z1205493968 [1,1,0,0,0,0|1,0,1]=4 105 B7R0.16 C[C@H](O)[C@H](N)C(=O)O Z1162448524 [1,1,0,0,0,0|1,0,1]=4 106 B7R0.16 O=C(O)C(O)C(=O)O Z90123595 [1,1,0,0,0,0|1,0,0]=3 107 B7R0.4 C#CCNCC(=O)O Z2513337624 [1,1,0,0,0,0|1,0,1]=4 108 B7R0.4 C=CCCCC(=O)O Z1205493561 [1,1,0,0,0,0|2,0,0]=4 109 B7R0.4 C=CCNCC(=O)O Z803145546 [1,1,0,0,0,0|1,0,0]=3 110 B7R0.4 C=CCOCC(=O)O Z362807794 [1,1,0,0,0,0|2,0,0]=4 111 B7R0.4 C=CCSCC(=O)O Z149151274 [1,1,0,0,0,0|2,0,0]=4 112 B7R0.4 CCCNCC(=O)O Z744582718 [1,1,0,0,0,0|1,0,1]=4 113 B7R0.4 CCNCCC(=O)O Z1869802098 [1,1,0,0,0,0|1,0,1]=4 114 B7R0.4 NCCNCC(=O)O Z2692249907 [1,1,0,0,0,0|1,0,1]=4 115 B7R0.4 O=C(O)CNCCO Z425411352 [1,1,0,0,0,0|0,0,2]=4 116 B7R0.6 CC(=O)CCC(=O)O Z104477318 [1,1,0,0,0,0|1,0,0]=3 117 B7R0.6 CC(=O)NCB(O)O Z1198183387 [1,1,0,0,0,0|1,0,1]=4 118 B7R0.6 CC(=O)NCC(=O)O Z85886676 [1,1,0,0,0,0|0,0,0]=2 119 B7R0.6 CC(=O)NCC(C)O Z353603952 [1,1,0,0,0,0|1,0,1]=4 120 B7R0.6 CC(C)NCC(=O)O Z359419672 [1,1,0,0,0,0|1,0,1]=4 121 B7R0.6 CS(=O)CCC(=O)O Z667974346 [1,1,0,0,0,0|2,0,0]=4 122 B7R0.6 N=C(N)NCC(=O)O Z586248684 [1,1,0,0,0,0|1,0,0]=3 123 B7R0.6 N=C(N)SCC(=O)O Z2944342055 [1,1,0,0,0,0|2,0,0]=4 124 B7R0.6 NC(=O)NCC(=O)O Z57009586 [1,1,0,0,0,0|0,0,0]=2 125 B7R0.6 O=C(O)/C=C/C(=O)O Z57127460 [1,1,0,0,0,0|1,0,1]=4 126 B7R0.6 O=C(O)CCC(=O)O Z57127453 [1,1,0,0,0,0|1,0,0]=3 127 B7R0.6 O=C(O)CN[N+](=O)[O-] Z1198158238 [1,1,0,0,0,0|1,0,0]=3 128 B7R0.13 C=CC(C)(O)C(=O)O Z1198182953 [0,1,0,0,1,0|2,0,0]=4 129 B9R0.7 NC(CCC(=O)O)C(=O)O Z57127545 [0,1,0,0,0,1|2,0,0]=4 130 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O Z756440052 [0,1,0,0,0,1|2,0,0]=4 131 B9R0.7 N[C@H](CCC(=O)O)C(=O)O Z1741982700 [0,1,0,0,0,1|2,0,0]=4 132 B9R0.7 O=C(O)CCC(=O)C(=O)O Z57127547 [0,1,0,0,0,1|1,0,1]=4 133 B9R0.7 O=C([O-])CC[C@@H](O)C(=O)[O-] Z3767523054 [0,1,0,0,0,1|1,0,1]=4 134 B9R0.79 CC(C(=O)O)C(C)C(=O)O Z1205493640 [0,2,0,0,0,0|2,0,0]=4 135 B9R0.79 O=C(O)C(O)C(O)C(=O)O Z104473036 [0,2,0,0,0,0|1,0,0]=3 136 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O Z1147451575 [0,2,0,0,0,0|1,0,0]=3 137 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O Z1147451717 [0,2,0,0,0,0|1,0,0]=3 138 B9R0.79 O=C(O)[C@H](S)[C@H](S)C(=O)O Z1255431202 [0,2,0,0,0,0|1,1,0]=4 139 B9R0.34 CCOC(=O)CN(C)C=O Z1258522254 [0,2,0,0,0,0|1,0,0]=3 140 B9R0.53 C/C(=C\C(=O)O)/CC(=O)O Z1198157053 [0,2,0,0,0,0|2,0,0]=4 141 B9R0.53 CC(CC(=O)O)CC(=O)O Z1041180516 [0,2,0,0,0,0|2,0,0]=4 142 B9R0.53 CC(CC(=O)O)NC(=O)N Z398943198 [0,2,0,0,0,0|2,0,0]=4 143 B9R0.53 CN(CC(=O)O)CC(=O)O Z119894774 [0,2,0,0,0,0|1,0,0]=3 144 B9R0.53 O=C(O)CC(O)CC(=O)O Z1198167174 [0,2,0,0,0,0|1,0,0]=3 145 B9R0.39 CCC(CC(=O)O)C(=O)O Z1205493643 [0,2,0,0,0,0|2,0,0]=4 146 B9R0.39 NCC(CC(=O)O)C(=O)O Z1532540523 [0,2,0,0,0,0|2,0,0]=4 147 B9R0.10 CN(CC(=O)O)S(=O)(=O)C Z45715515 [0,2,0,0,0,0|2,0,0]=4 148 B9R0.10 CN(CC(=O)O)S(=O)(=O)N Z295879342 [0,2,0,0,0,0|2,0,0]=4 149 B9R0.11 CC(O)(CC(=O)O)C(=O)O Z1255442426 [0,2,0,0,0,0|1,0,0]=3 150 B9R0.57 O=C(O)C(O)CS(=O)(=O)O Z1198232967 [0,2,0,0,0,0|2,0,0]=4 151 B7R1.4 CN1C=COC1=O Z2732441923 [1,0,0,1,0,0|1,0,1]=4 152 B7R1.4 NN1CCOC1=O Z1198147716 [1,0,0,1,0,0|1,0,1]=4 153 B7R1.18 O=C(O)C1CCN1 Z168878270 [1,0,0,1,0,0|1,0,1]=4 154 B9R1.69 CN1CCC(=O)NC1=O Z852405042 [0,0,0,1,0,1|2,0,0]=4 155 B9R1.37 CC1C(=O)NC(=O)N1C Z993897304 [0,1,0,1,0,0|2,0,0]=4 156 B9R1.13 O=C(O)CC1=CC=CO1 Z1179936226 [0,1,0,1,0,0|2,0,0]=4 157 B9R1.13 O=C(O)CC1=CC=NO1 Z1205495543 [0,1,0,1,0,0|2,0,0]=4 158 B9R1.13 O=C(O)CC1=COC=C1 Z1179936188 [0,1,0,1,0,0|2,0,0]=4 159 B9R1.13 O=C(O)CC1=CON=C1 Z600429584 [0,1,0,1,0,0|2,0,0]=4 160 B9R1.13 O=C(O)CC1=NOC=C1 Z1198279888 [0,1,0,1,0,0|2,0,0]=4 161 B9R1.13 O=C(O)CN1C=CC=C1 Z245326698 [0,1,0,1,0,0|2,0,0]=4 162 B9R1.13 O=C(O)CN1C=CC=N1 Z166653130 [0,1,0,1,0,0|2,0,0]=4 163 B9R1.13 O=C(O)CN1C=CN=C1 Z57396183 [0,1,0,1,0,0|2,0,0]=4 164 B9R1.13 O=C(O)CN1C=CN=N1 Z1198163409 [0,1,0,1,0,0|2,0,0]=4 165 B9R1.13 O=C(O)CN1C=NC=N1 Z56931716 [0,1,0,1,0,0|2,0,0]=4 166 B9R1.13 O=C(O)CN1C=NN=C1 Z970090372 [0,1,0,1,0,0|2,0,0]=4 167 B9R1.13 O=C(O)CN1C=NN=N1 Z104485714 [0,1,0,1,0,0|2,0,0]=4 168 B9R1.13 O=C(O)CN1CC=CC1 Z4606609133 [0,1,0,1,0,0|2,0,0]=4 169 B9R1.13 O=C(O)CN1N=CC=N1 Z1198163410 [0,1,0,1,0,0|2,0,0]=4 170 B9R1.13 O=C(O)CN1N=CN=N1 Z1198153518 [0,1,0,1,0,0|2,0,0]=4 171 B9R1.88 COC(=O)[C@@H]1C[C@H]1C=O Z3664810584 [0,1,0,1,0,0|2,0,0]=4 172 B9R1.161 NC(=O)[C@@H]1C[C@@H]1C(=O)O Z1955831192 [0,1,0,1,0,0|2,0,0]=4 173 B9R1.161 O=C(O)[C@@H]1C[C@H]1C(=O)O Z1198723936 [0,1,0,1,0,0|2,0,0]=4 174 B9R1.161 O=C(O)[C@H]1C[C@H]1C(=O)O Z1955918485 [0,1,0,1,0,0|2,0,0]=4 175 B5R0.5 C=C(Cl)C(=O)O Z1201617183 [1,0,0,0,1,0|2,0,0]=4 176 B5R0.5 CC(=O)C(=O)O Z104495240 [1,0,0,0,1,0|2,0,0]=4 177 B5R0.5 O=C(O)C(=O)O Z1741978903 [1,0,0,0,1,0|1,0,0]=3 178 B9R0.1 CN(CCCC(=O)O)N=O Z1198155577 [0,0,0,0,0,2|2,0,0]=4