0 B7R0.6 CC(=O)CCC(=O)O Z104477318 [0,0,0,0,0,0|0,0,0]=0 1 B7R0.6 CC(=O)NCB(O)O Z1198183387 [0,0,0,0,0,0|2,0,1]=3 2 B7R0.6 CC(=O)NCC(=O)O Z85886676 [0,0,0,0,0,0|1,0,0]=1 3 B7R0.6 CC(=O)NCC(C)O Z353603952 [0,0,0,0,0,0|2,0,1]=3 4 B7R0.6 CC(=O)NNC(=N)S Z89271887 [0,0,0,0,0,0|3,1,0]=4 5 B7R0.6 CC(=O)OCC(=S)N Z411884132 [0,0,0,0,0,0|2,1,0]=3 6 B7R0.6 CC(C)C#CC(=O)O Z1205493820 [0,0,0,0,0,0|1,0,3]=4 7 B7R0.6 CC(C)CCC(=N)N Z2522503133 [0,0,0,0,0,0|3,0,1]=4 8 B7R0.6 CC(C)CCC(=O)O Z56347204 [0,0,0,0,0,0|1,0,1]=2 9 B7R0.6 CC(C)CNC(=O)N Z56895708 [0,0,0,0,0,0|3,0,1]=4 10 B7R0.6 CC(C)NCC(=O)N Z56969693 [0,0,0,0,0,0|3,0,1]=4 11 B7R0.6 CC(C)NCC(=O)O Z359419672 [0,0,0,0,0,0|2,0,1]=3 12 B7R0.6 CC(C)OCC(=O)O Z316259244 [0,0,0,0,0,0|2,0,1]=3 13 B7R0.6 CC(C)SCC(=O)O Z214812600 [0,0,0,0,0,0|2,0,1]=3 14 B7R0.6 CC(N)CCC(=O)O Z1235963367 [0,0,0,0,0,0|1,0,1]=2 15 B7R0.6 CC(N)CCS(=O)C Z1269750451 [0,0,0,0,0,0|3,0,1]=4 16 B7R0.6 CC(O)CCC(=O)O Z838959470 [0,0,0,0,0,0|0,0,2]=2 17 B7R0.6 CN(C)CCC(=N)N Z2582511037 [0,0,0,0,0,0|4,0,0]=4 18 B7R0.6 CN(C)CCC(=O)N Z168912842 [0,0,0,0,0,0|3,0,0]=3 19 B7R0.6 CN(C)CCC(=O)O Z168912830 [0,0,0,0,0,0|2,0,0]=2 20 B7R0.6 CN(C)CCC(=S)N Z370706836 [0,0,0,0,0,0|3,1,0]=4 21 B7R0.6 CS(=O)CCC(=O)O Z667974346 [0,0,0,0,0,0|1,0,0]=1 22 B7R0.6 N=C(N)NCC(=O)O Z586248684 [0,0,0,0,0,0|3,0,0]=3 23 B7R0.6 N=C(N)SCC(=O)O Z2944342055 [0,0,0,0,0,0|3,0,0]=3 24 B7R0.6 NC(=O)C#CC(=O)N Z1203578096 [0,0,0,0,0,0|2,0,2]=4 25 B7R0.6 NC(=O)NCC(=O)O Z57009586 [0,0,0,0,0,0|2,0,0]=2 26 B7R0.6 O=C(O)/C=C/C(=O)O Z57127460 [0,0,0,0,0,0|1,0,2]=3 27 B7R0.6 O=C(O)CCC(=O)O Z57127453 [0,0,0,0,0,0|1,0,0]=1 28 B7R0.6 O=C(O)CN[N+](=O)[O-] Z1198158238 [0,0,0,0,0,0|3,0,0]=3 29 B6R0.4 C#CCCC(=O)O Z295890062 [1,0,0,0,0,0|0,0,2]=3 30 B6R0.4 C#CCNC(=O)C Z220957448 [1,0,0,0,0,0|2,0,1]=4 31 B6R0.4 C=CCCC(=O)C Z406376894 [1,0,0,0,0,0|1,0,0]=2 32 B6R0.4 C=CCCC(=O)O Z995028722 [1,0,0,0,0,0|0,0,1]=2 33 B6R0.4 C=CCCC(C)N Z3681295487 [1,0,0,0,0,0|2,0,1]=4 34 B6R0.4 C=CCNC(=O)C Z32064466 [1,0,0,0,0,0|2,0,0]=3 35 B6R0.4 C=CCNC(=O)N Z56904662 [1,0,0,0,0,0|2,0,1]=4 36 B6R0.4 CC(=O)CCC#N Z1251352415 [1,0,0,0,0,0|1,0,1]=3 37 B6R0.4 CC(=O)NCCCl Z57983106 [1,0,0,0,0,0|2,0,1]=4 38 B6R0.4 CC(=O)OCCN Z1973465551 [1,0,0,0,0,0|2,0,1]=4 39 B6R0.4 CC(N)CCCO Z1203578676 [1,0,0,0,0,0|1,0,2]=4 40 B6R0.4 CC/C=C/C(=O)O Z2311573931 [1,0,0,0,0,0|0,0,3]=4 41 B6R0.4 CCC#CC(=O)O Z1205493735 [1,0,0,0,0,0|0,0,3]=4 42 B6R0.4 CCCCB(O)O Z1147227739 [1,0,0,0,0,0|1,0,2]=4 43 B6R0.4 CCCCC(=N)N Z1723418909 [1,0,0,0,0,0|2,0,1]=4 44 B6R0.4 CCCCC(=O)N Z104476278 [1,0,0,0,0,0|1,0,1]=3 45 B6R0.4 CCCCC(=O)O Z104473312 [1,0,0,0,0,0|0,0,1]=2 46 B6R0.4 CCCNC(=O)C Z33030314 [1,0,0,0,0,0|2,0,1]=4 47 B6R0.4 CCCOC(=O)N Z1198148877 [1,0,0,0,0,0|2,0,1]=4 48 B6R0.4 CCNCC(=O)N Z1459435506 [1,0,0,0,0,0|2,0,1]=4 49 B6R0.4 CCNCC(=O)O Z744593094 [1,0,0,0,0,0|1,0,1]=3 50 B6R0.4 CCOCC(=O)O Z104495232 [1,0,0,0,0,0|1,0,1]=3 51 B6R0.4 CNCCC(=O)C Z1536943318 [1,0,0,0,0,0|2,0,0]=3 52 B6R0.4 CNCCC(C)O Z1203731868 [1,0,0,0,0,0|2,0,1]=4 53 B6R0.4 COCCC(=N)N Z1592042674 [1,0,0,0,0,0|3,0,0]=4 54 B6R0.4 COCCC(=O)C Z362119682 [1,0,0,0,0,0|2,0,0]=3 55 B6R0.4 COCCC(=O)N Z394696458 [1,0,0,0,0,0|2,0,0]=3 56 B6R0.4 COCCC(=O)O Z285184634 [1,0,0,0,0,0|1,0,0]=2 57 B6R0.4 COCCC(C)O Z818738042 [1,0,0,0,0,0|2,0,1]=4 58 B6R0.4 CS/C=C/C(=O)O Z1868430572 [1,0,0,0,0,0|1,0,2]=4 59 B6R0.4 CSCCC(=N)N Z1266823407 [1,0,0,0,0,0|3,0,0]=4 60 B6R0.4 CSCCC(=O)O Z54719251 [1,0,0,0,0,0|1,0,0]=2 61 B6R0.4 N#CCCC(=O)N Z57160408 [1,0,0,0,0,0|2,0,1]=4 62 B6R0.4 NC(=O)CCCO Z1203578394 [1,0,0,0,0,0|1,0,1]=3 63 B6R0.4 NC(=O)OCCO Z1198158440 [1,0,0,0,0,0|2,0,1]=4 64 B6R0.4 NCCCC(=O)N Z398513418 [1,0,0,0,0,0|2,0,1]=4 65 B6R0.4 NCCCC(=O)O Z104475620 [1,0,0,0,0,0|1,0,1]=3 66 B6R0.4 NCCCS(=O)O Z1203579399 [1,0,0,0,0,0|2,0,1]=4 67 B6R0.4 O=C(O)CCCS Z147642510 [1,0,0,0,0,0|0,1,1]=3 68 B8R0.9 C=CC(N)CCC(=O)O Z1255431434 [0,1,0,0,0,0|1,0,2]=4 69 B8R0.9 CC(=O)NNC(=O)CCl Z56347435 [0,1,0,0,0,0|3,0,0]=4 70 B8R0.9 CC(C)CC/C(=N/O)/N Z285132796 [0,1,0,0,0,0|2,0,1]=4 71 B8R0.9 CC(C)CCC(=O)NO Z59183904 [0,1,0,0,0,0|1,0,1]=3 72 B8R0.9 CC(CN)CCC(=O)O Z1739254655 [0,1,0,0,0,0|1,0,1]=3 73 B8R0.9 CCC(=O)CCC(=O)O Z838955680 [0,1,0,0,0,0|0,0,0]=1 74 B8R0.9 CCC(=O)NCC(=O)O Z85886715 [0,1,0,0,0,0|1,0,0]=2 75 B8R0.9 CCC(C)CCC(=O)C Z955111260 [0,1,0,0,0,0|2,0,1]=4 76 B8R0.9 CCC(C)CCC(=O)O Z955111774 [0,1,0,0,0,0|1,0,1]=3 77 B8R0.9 CCC(C)NCC(=O)O Z425484950 [0,1,0,0,0,0|2,0,1]=4 78 B8R0.9 CCC(C)OCC(=O)O Z839103364 [0,1,0,0,0,0|2,0,1]=4 79 B8R0.9 CCN(C)CCC(=O)O Z1259335747 [0,1,0,0,0,0|2,0,0]=3 80 B8R0.9 CN(C)CCC(=O)NN Z56959747 [0,1,0,0,0,0|3,0,0]=4 81 B8R0.9 CNC(=O)CCC(=O)O Z429593572 [0,1,0,0,0,0|0,0,0]=1 82 B8R0.9 CNC(=O)CNC(=O)C Z32016377 [0,1,0,0,0,0|2,0,0]=3 83 B8R0.9 CNC(=O)NCC(=O)O Z223126780 [0,1,0,0,0,0|1,0,0]=2 84 B8R0.9 COC(=O)/C=C/C(=O)O Z2315585555 [0,1,0,0,0,0|0,0,2]=3 85 B8R0.9 COC(=O)CCC(=O)O Z57663583 [0,1,0,0,0,0|0,0,0]=1 86 B8R0.9 COC(=O)NCC(=O)O Z111492620 [0,1,0,0,0,0|1,0,0]=2 87 B8R0.9 COC(C)CCC(=O)O Z963595334 [0,1,0,0,0,0|0,0,2]=3 88 B8R0.9 CSC(C)CCC(=O)O Z963595804 [0,1,0,0,0,0|0,1,1]=3 89 B8R0.9 NCC(=O)CCC(=O)O Z1741972992 [0,1,0,0,0,0|0,0,0]=1 90 B8R0.9 NCC(=O)NCC(=O)O Z56896934 [0,1,0,0,0,0|1,0,0]=2 91 B8R0.9 NCC(N)CCC(=O)O Z1259335825 [0,1,0,0,0,0|1,0,1]=3 92 B8R0.23 C/C(=C\C(=O)O)/C(=O)O Z104476308 [0,1,0,0,0,0|1,0,2]=4 93 B8R0.23 C=C(C)CC(N)C(=O)O Z317024962 [0,1,0,0,0,0|1,0,0]=2 94 B8R0.23 C=C(CC(=O)O)C(=O)O Z57127539 [0,1,0,0,0,0|1,0,1]=3 95 B8R0.23 C=C(Cl)CC(N)C(=O)O Z2689845474 [0,1,0,0,0,0|1,0,1]=3 96 B8R0.23 CC(=O)N(C)CC(=O)O Z85895184 [0,1,0,0,0,0|1,0,0]=2 97 B8R0.23 CC(=O)NC(C)C(=O)O Z104483794 [0,1,0,0,0,0|1,0,0]=2 98 B8R0.23 CC(=O)N[C@@H](C)C(=O)O Z98655371 [0,1,0,0,0,0|1,0,0]=2 99 B8R0.23 CC(=O)N[C@H](C)C(=O)O Z829930658 [0,1,0,0,0,0|1,0,0]=2 100 B8R0.23 CC(C)C(C)CC(=O)O Z234897253 [0,1,0,0,0,0|1,0,1]=3 101 B8R0.23 CC(C)C(N)CC(=O)O Z975823290 [0,1,0,0,0,0|1,0,1]=3 102 B8R0.23 CC(C)CC(=O)C(=O)O Z975823226 [0,1,0,0,0,0|1,0,2]=4 103 B8R0.23 CC(C)CC(C)C(=O)O Z756390494 [0,1,0,0,0,0|1,0,1]=3 104 B8R0.23 CC(C)CC(N)C(=O)O Z57127546 [0,1,0,0,0,0|1,0,1]=3 105 B8R0.23 CC(C)C[C@@H](N)C(=O)O Z850973972 [0,1,0,0,0,0|1,0,1]=3 106 B8R0.23 CC(C)C[C@H](N)C(=O)O Z756437526 [0,1,0,0,0,0|1,0,1]=3 107 B8R0.23 CC(C)N(C)CC(=O)O Z763366300 [0,1,0,0,0,0|2,0,1]=4 108 B8R0.23 CC(C)NC(C)C(=O)O Z449368966 [0,1,0,0,0,0|2,0,1]=4 109 B8R0.23 CC(C)SC(C)C(=O)O Z214845364 [0,1,0,0,0,0|2,0,1]=4 110 B8R0.23 CC(CC(=O)N)C(=O)O Z1203581899 [0,1,0,0,0,0|1,0,0]=2 111 B8R0.23 CC(CC(=O)O)C(=O)N Z1203579878 [0,1,0,0,0,0|1,0,0]=2 112 B8R0.23 CC(CC(=O)O)N(C)C Z431539982 [0,1,0,0,0,0|2,0,0]=3 113 B8R0.23 CC(CC(F)F)C(=O)O Z1198342616 [0,1,0,0,0,0|2,0,1]=4 114 B8R0.23 CC(CN(C)C)C(=O)O Z2106602539 [0,1,0,0,0,0|2,0,0]=3 115 B8R0.23 CC(CS(=O)C)C(=O)O Z802572188 [0,1,0,0,0,0|1,0,0]=2 116 B8R0.23 CC(N)CC(C)C(=O)O Z5272192378 [0,1,0,0,0,0|1,0,1]=3 117 B8R0.23 CC(NC(=O)N)C(=O)O Z56858169 [0,1,0,0,0,0|2,0,0]=3 118 B8R0.23 CN(C)C(=O)CC(=O)O Z963467438 [0,1,0,0,0,0|2,0,1]=4 119 B8R0.23 CN(C)CC(O)C(=O)O Z1205494800 [0,1,0,0,0,0|2,0,0]=3 120 B8R0.23 CN(CC(=O)O)C(=N)N Z1203577925 [0,1,0,0,0,0|3,0,0]=4 121 B8R0.23 CN(CC(=O)O)C(=O)N Z126513734 [0,1,0,0,0,0|2,0,0]=3 122 B8R0.23 NC(=O)CC(N)C(=O)O Z104481196 [0,1,0,0,0,0|1,0,0]=2 123 B8R0.23 NC(=O)C[C@@H](N)C(=O)O Z1147451758 [0,1,0,0,0,0|1,0,0]=2 124 B8R0.23 NC(=O)C[C@H](N)C(=O)O Z1066276474 [0,1,0,0,0,0|1,0,0]=2 125 B8R0.23 NC(=O)[C@@H](N)CC(=O)O Z1198149443 [0,1,0,0,0,0|1,0,0]=2 126 B8R0.23 NC(CC(=O)O)C(=O)O Z104474760 [0,1,0,0,0,0|1,0,0]=2 127 B8R0.23 NC(CC(F)F)C(=O)O Z1250080925 [0,1,0,0,0,0|2,0,1]=4 128 B8R0.23 N[C@@H](CC(=O)O)C(=O)O Z995084132 [0,1,0,0,0,0|1,0,0]=2 129 B8R0.23 N[C@H](CC(=O)O)C(=O)O Z1079451886 [0,1,0,0,0,0|1,0,0]=2 130 B8R0.23 O=C(O)/C=C(\I)/C(=O)O Z540727104 [0,1,0,0,0,0|1,0,2]=4 131 B8R0.23 O=C(O)CC(=O)C(=O)O Z271128590 [0,1,0,0,0,0|1,0,1]=3 132 B8R0.23 O=C(O)CC(O)C(=O)O Z104473230 [0,1,0,0,0,0|1,0,0]=2 133 B8R0.23 O=C(O)CC(S)C(=O)O Z104478826 [0,1,0,0,0,0|1,0,0]=2 134 B8R0.23 O=C(O)C[C@@H](O)C(=O)O Z1205493568 [0,1,0,0,0,0|1,0,0]=2 135 B8R0.23 O=C(O)C[C@H](O)C(=O)O Z1201618618 [0,1,0,0,0,0|1,0,0]=2 136 B8R0.29 CC(=O)CCC(C)(C)C Z992965824 [0,1,0,0,0,0|2,0,1]=4 137 B8R0.29 CC(=O)CCC(F)(F)F Z1235985192 [0,1,0,0,0,0|2,0,1]=4 138 B8R0.29 CC(=O)CCS(=O)(=O)C Z992965806 [0,1,0,0,0,0|1,0,1]=3 139 B8R0.29 CC(C)(C)CCC(=O)O Z819990896 [0,1,0,0,0,0|1,0,1]=3 140 B8R0.29 CC(C)(C)OCC(=O)O Z362795372 [0,1,0,0,0,0|2,0,1]=4 141 B8R0.29 CC(C)(C)SCC(=O)O Z66636002 [0,1,0,0,0,0|2,0,1]=4 142 B8R0.29 CC(C)(N)CCC(=O)O Z1259041013 [0,1,0,0,0,0|1,0,1]=3 143 B8R0.29 CC(C)(O)CCC(=O)[O-] Z1718361752 [0,1,0,0,0,0|0,0,3]=4 144 B8R0.29 CC(F)(F)CCC(=O)O Z316121454 [0,1,0,0,0,0|1,0,1]=3 145 B8R0.29 CS(=O)(=O)/C=C/C(=O)O Z1868430518 [0,1,0,0,0,0|1,0,2]=4 146 B8R0.29 CS(=O)(=O)CCC(=O)O Z295403530 [0,1,0,0,0,0|1,0,0]=2 147 B8R0.29 CS(=O)(=O)NCC(=O)[O-] Z336481574 [0,1,0,0,0,0|2,0,1]=4 148 B8R0.29 NS(=O)(=O)CCC(=O)O Z327222556 [0,1,0,0,0,0|2,0,0]=3 149 B8R0.29 NS(=O)(=O)NCC(=O)O Z295879318 [0,1,0,0,0,0|3,0,0]=4 150 B8R0.29 O=C(O)CCS(=O)(=O)[O-] Z2301438443 [0,1,0,0,0,0|2,0,0]=3 151 B8R1.3 CC1=NNC(=O)CC1 Z49527484 [0,0,0,1,0,0|2,0,0]=3 152 B8R1.3 CC1CCC(=O)CC1 Z57073963 [0,0,0,1,0,0|2,0,1]=4 153 B8R1.3 CC1CCC(=O)NC1 Z969194082 [0,0,0,1,0,0|2,0,1]=4 154 B8R1.3 NC1CCC(=O)CC1 Z1198169628 [0,0,0,1,0,0|2,0,1]=4 155 B8R1.3 NC1CCC(=O)NC1 Z992717028 [0,0,0,1,0,0|2,0,1]=4 156 B8R1.3 O=C1CCC(=O)CC1 Z877626718 [0,0,0,1,0,0|1,0,0]=2 157 B8R1.3 O=C1CCC(=O)NC1 Z1198221828 [0,0,0,1,0,0|1,0,0]=2 158 B8R1.3 O=C1CCS(=O)CC1 Z826531086 [0,0,0,1,0,0|2,0,0]=3 159 B8R1.3 O=C1CNC(=O)CN1 Z56854487 [0,0,0,1,0,0|2,0,0]=3 160 B8R1.3 O=C1COC(=O)CO1 Z1201618919 [0,0,0,1,0,0|1,0,0]=2 161 B8R1.23 CC(C)C1CC(=O)N1 Z1198168175 [0,0,0,1,0,0|2,0,1]=4 162 B8R1.23 CC1CC(C1)C(=O)O Z1198158393 [0,0,0,1,0,0|1,0,1]=3 163 B8R1.23 CN1CC(C1)C(=O)O Z1198330195 [0,0,0,1,0,0|2,0,0]=3 164 B8R1.23 NC(=O)C1CC(=O)C1 Z1486002682 [0,0,0,1,0,0|1,0,0]=2 165 B8R1.23 N[C@H]1C[C@H](C1)C(=O)O Z360056576 [0,0,0,1,0,0|1,0,1]=3 166 B8R1.23 O=C([O-])[C@H]1C[C@@H](C1)O Z4399321929 [0,0,0,1,0,0|0,0,3]=4 167 B8R1.23 O=C1CC(C1)C(=O)O Z235344247 [0,0,0,1,0,0|0,0,0]=1 168 B8R1.35 CC(=O)CCC1CC1 Z1233207768 [0,0,0,1,0,0|2,0,1]=4 169 B8R1.35 O=C(O)CNC1CC1 Z432066928 [0,0,0,1,0,0|2,0,1]=4 170 B8R1.51 CC1(CCC(=O)N1)C Z1198150849 [0,0,0,1,0,0|2,0,1]=4 171 B8R1.51 CC1(CCC(=O)O1)C Z854234982 [0,0,0,1,0,0|1,0,1]=3 172 B8R1.51 CC1(CNC(=O)O1)C Z1203730984 [0,0,0,1,0,0|2,0,1]=4 173 B8R1.51 CC1=NS(=O)(=O)CC1 Z2831873328 [0,0,0,1,0,0|2,0,1]=4 174 B8R1.77 CC1(CC1C(=O)O)C Z979743336 [0,0,0,1,0,0|1,0,1]=3 175 B8R1.77 O=C(O)C1CC1(Br)Br Z600508418 [0,0,0,1,0,0|2,0,1]=4 176 B8R1.77 O=C(O)C1CC1(Cl)Cl Z56983732 [0,0,0,1,0,0|2,0,1]=4 177 B6R0.2 C/C(=C/C(=O)O)/I Z1508917269 [0,0,0,0,1,0|1,0,1]=3 178 B6R0.2 C=C(C)CC(=O)O Z295890066 [0,0,0,0,1,0|1,0,0]=2 179 B6R0.2 CC(=CC(=O)N)C Z33546934 [0,0,0,0,1,0|2,0,1]=4 180 B6R0.2 CC(=CC(=O)O)C Z104480144 [0,0,0,0,1,0|1,0,1]=3 181 B6R0.2 CC(=O)/C=C(/C)\N Z56858245 [0,0,0,0,1,0|2,0,1]=4 182 B6R0.2 CC(=O)CC(C)N Z57329385 [0,0,0,0,1,0|2,0,1]=4 183 B6R0.2 CC(=O)NC(=N)N Z1203578060 [0,0,0,0,1,0|3,0,0]=4 184 B6R0.2 CC(=O)NC(=O)N Z104476284 [0,0,0,0,1,0|2,0,0]=3 185 B6R0.2 CC(C)CC(=O)N Z33546511 [0,0,0,0,1,0|2,0,1]=4 186 B6R0.2 CC(C)CC(=O)O Z104474910 [0,0,0,0,1,0|1,0,1]=3 187 B6R0.2 CC(N)CC(=O)N Z594220690 [0,0,0,0,1,0|2,0,1]=4 188 B6R0.2 CC(N)CC(=O)O Z147647144 [0,0,0,0,1,0|1,0,1]=3 189 B6R0.2 CN(C)CC(=O)N Z54750057 [0,0,0,0,1,0|3,0,0]=4 190 B6R0.2 CN(C)CC(=O)O Z235580496 [0,0,0,0,1,0|2,0,0]=3 191 B6R0.2 CS(=O)CC(=O)N Z1203581973 [0,0,0,0,1,0|2,0,0]=3 192 B6R0.2 C[C@H](N)CC(=O)O Z1741969208 [0,0,0,0,1,0|1,0,1]=3 193 B6R0.2 N=C(N)CC(=O)N Z104480060 [0,0,0,0,1,0|3,0,0]=4 194 B6R0.2 NC(=O)CC(=O)N Z104473780 [0,0,0,0,1,0|2,0,0]=3 195 B6R0.2 NC(=O)CC(=O)O Z963467736 [0,0,0,0,1,0|1,0,0]=2 196 B6R0.2 NC(=O)NC(=O)N Z57206006 [0,0,0,0,1,0|3,0,0]=4 197 B6R0.2 O=C(O)C=C(Br)Br Z1416198234 [0,0,0,0,1,0|2,0,1]=4 198 B6R0.2 O=C(O)C=C(Cl)Cl Z1205493743 [0,0,0,0,1,0|2,0,1]=4 199 B6R0.2 O=C(O)CC(=O)O Z57965450 [0,0,0,0,1,0|1,0,0]=2 200 B8R0.28 CC(=CCCC(=O)O)C Z1198162635 [0,0,0,0,0,1|1,0,0]=2 201 B8R0.28 CC(=O)CCCC(=O)O Z147652222 [0,0,0,0,0,1|0,0,0]=1 202 B8R0.28 CC(=O)CSCC(=O)[O-] Z1359429555 [0,0,0,0,0,1|0,0,1]=2 203 B8R0.28 CC(=O)NCCC(=O)O Z56886421 [0,0,0,0,0,1|0,0,0]=1 204 B8R0.28 CC(=O)OCCC(=O)O Z216124300 [0,0,0,0,0,1|0,0,0]=1 205 B8R0.28 CC(C)CCCC(=O)O Z426022098 [0,0,0,0,0,1|1,0,1]=3 206 B8R0.28 CC(C)CCNC(=O)N Z56904577 [0,0,0,0,0,1|2,0,1]=4 207 B8R0.28 CC(C)CNCC(=O)N Z234894923 [0,0,0,0,0,1|2,0,1]=4 208 B8R0.28 CC(C)CNCC(=O)O Z1259273209 [0,0,0,0,0,1|1,0,1]=3 209 B8R0.28 CC(C)CSCC(=O)O Z96112845 [0,0,0,0,0,1|1,0,1]=3 210 B8R0.28 CC(C)NCCC(=O)O Z235348215 [0,0,0,0,0,1|1,0,1]=3 211 B8R0.28 CC(C)OCCC(=O)O Z316259248 [0,0,0,0,0,1|1,0,1]=3 212 B8R0.28 CC(N)CCCC(=O)O Z1551469174 [0,0,0,0,0,1|1,0,1]=3 213 B8R0.28 CC(N)COCC(=O)O Z3789755599 [0,0,0,0,0,1|1,0,1]=3 214 B8R0.28 CC(O)CCCC(=O)[O-] Z1762997411 [0,0,0,0,0,1|0,0,3]=4 215 B8R0.28 CC(O)CNCC(=O)[O-] Z3690977946 [0,0,0,0,0,1|0,0,3]=4 216 B8R0.28 N=C(N)NCCC(=O)O Z959165114 [0,0,0,0,0,1|2,0,0]=3 217 B8R0.28 NC(=O)CCCC(=O)O Z336080698 [0,0,0,0,0,1|1,0,0]=2 218 B8R0.28 NC(=O)CNCC(=O)N Z162774608 [0,0,0,0,0,1|2,0,0]=3 219 B8R0.28 NC(=O)CNCC(=O)O Z4658099947 [0,0,0,0,0,1|1,0,0]=2 220 B8R0.28 NC(=O)CSCC(=O)O Z19691778 [0,0,0,0,0,1|1,0,0]=2 221 B8R0.28 NC(=O)NCCC(=O)O Z56347556 [0,0,0,0,0,1|1,0,0]=2 222 B8R0.28 O=C(O)CCCC(=O)O Z57127454 [0,0,0,0,0,1|1,0,0]=2 223 B8R0.28 O=C(O)CNCC(=O)O Z104476528 [0,0,0,0,0,1|1,0,0]=2 224 B8R0.28 O=C(O)COCC(=O)O Z57965384 [0,0,0,0,0,1|1,0,0]=2 225 B8R0.28 O=C(O)CSCC(=O)O Z104478584 [0,0,0,0,0,1|1,0,0]=2 226 B5R0.1 C#CCC(=O)O Z295890060 [2,0,0,0,0,0|0,0,2]=4 227 B5R0.1 C/C=C/C(=O)O Z104476026 [2,0,0,0,0,0|0,0,1]=3 228 B5R0.1 C=C(C)CCN Z1203582475 [2,0,0,0,0,0|2,0,0]=4 229 B5R0.1 CC(=O)CCO Z906206900 [2,0,0,0,0,0|0,0,0]=2 230 B5R0.1 CC(C)CCO Z104473558 [2,0,0,0,0,0|1,0,1]=4 231 B5R0.1 CC(N)CCO Z385458430 [2,0,0,0,0,0|1,0,1]=4 232 B5R0.1 CC(O)CCO Z104473530 [2,0,0,0,0,0|0,0,2]=4 233 B5R0.1 CCCC(=N)N Z1198394172 [2,0,0,0,0,0|2,0,0]=4 234 B5R0.1 CCCC(=O)N Z33546461 [2,0,0,0,0,0|1,0,0]=3 235 B5R0.1 CCCC(=O)O Z104495380 [2,0,0,0,0,0|0,0,0]=2 236 B5R0.1 CCOC(=O)N Z33546369 [2,0,0,0,0,0|2,0,0]=4 237 B5R0.1 CN(C)CCO Z104473552 [2,0,0,0,0,0|2,0,0]=4 238 B5R0.1 CNCC(=O)N Z415678308 [2,0,0,0,0,0|2,0,0]=4 239 B5R0.1 CNCC(=O)O Z104480276 [2,0,0,0,0,0|1,0,0]=3 240 B5R0.1 COCC(=O)N Z33546778 [2,0,0,0,0,0|2,0,0]=4 241 B5R0.1 COCC(=O)O Z104477404 [2,0,0,0,0,0|1,0,0]=3 242 B5R0.1 CS(=O)CCN Z802568576 [2,0,0,0,0,0|2,0,0]=4 243 B5R0.1 CSCC(=O)N Z33545668 [2,0,0,0,0,0|2,0,0]=4 244 B5R0.1 C[C@@H](N)CCO Z1526453858 [2,0,0,0,0,0|1,0,1]=4 245 B5R0.1 N#CCC(=O)O Z104476112 [2,0,0,0,0,0|1,0,1]=4 246 B5R0.1 N=C(N)CCO Z1198394167 [2,0,0,0,0,0|2,0,0]=4 247 B5R0.1 NC(=O)CCO Z431951940 [2,0,0,0,0,0|1,0,0]=3 248 B5R0.1 NCCC(=O)N Z415728050 [2,0,0,0,0,0|2,0,0]=4 249 B5R0.1 NCCC(=O)O Z57127544 [2,0,0,0,0,0|1,0,0]=3 250 B5R0.1 NOCC(=O)O Z90662171 [2,0,0,0,0,0|2,0,0]=4 251 B5R0.1 O=C(O)/C=C/I Z2327124440 [2,0,0,0,0,0|1,0,1]=4 252 B5R0.1 O=C(O)CCCl Z203045320 [2,0,0,0,0,0|1,0,0]=3 253 B5R0.1 O=C(O)CCS Z104474322 [2,0,0,0,0,0|0,1,0]=3 254 B5R0.1 O=C(O)CNO Z1205493750 [2,0,0,0,0,0|1,0,1]=4 255 B5R0.2 CCCCC=O Z104472992 [2,0,0,0,0,0|0,0,1]=3 256 B5R0.2 CNCCCO Z104756980 [2,0,0,0,0,0|1,0,1]=4 257 B5R0.2 COCCCO Z431517702 [2,0,0,0,0,0|1,0,1]=4 258 B7R0.2 CC(=O)CC(C)C#N Z1258995681 [1,1,0,0,0,0|1,0,1]=4 259 B7R0.2 CC(CN)CC(=O)O Z1436472873 [1,1,0,0,0,0|1,0,1]=4 260 B7R0.2 CCC(C)CC(=O)O Z352782882 [1,1,0,0,0,0|0,0,1]=3 261 B7R0.2 CCC(N)CC(=O)O Z1708090940 [1,1,0,0,0,0|0,0,1]=3 262 B7R0.2 CCN(C)CC(=O)O Z1459897022 [1,1,0,0,0,0|1,0,1]=4 263 B7R0.2 CN(CC(=O)O)N=O Z1198151307 [1,1,0,0,0,0|2,0,0]=4 264 B7R0.2 CNC(=O)CC(=O)O Z963467722 [1,1,0,0,0,0|1,0,1]=4 265 B7R0.2 CNC(C)CC(=O)N Z3070230004 [1,1,0,0,0,0|2,0,0]=4 266 B7R0.2 COC(C)CC(=O)O Z431536426 [1,1,0,0,0,0|1,0,0]=3 267 B7R0.2 NCC(O)CC(=O)O Z1255390571 [1,1,0,0,0,0|1,0,1]=4 268 B7R0.2 NC[C@@H](O)CC(=O)O Z1203578293 [1,1,0,0,0,0|1,0,1]=4 269 B7R0.2 NC[C@H](O)CC(=O)O Z1198160294 [1,1,0,0,0,0|1,0,1]=4 270 B7R0.3 C=CCNC(=O)CCl Z56899047 [1,1,0,0,0,0|2,0,0]=4 271 B7R0.3 CCCCC(=O)CC Z406378226 [1,1,0,0,0,0|1,0,1]=4 272 B7R0.3 CCNCC(=O)OC Z138464962 [1,1,0,0,0,0|1,0,1]=4 273 B7R0.3 CNC(=O)CCCN Z451350656 [1,1,0,0,0,0|1,0,1]=4 274 B7R0.3 CNC(=O)NCCO Z177090556 [1,1,0,0,0,0|1,0,1]=4 275 B7R0.3 CNC(=O)OCCO Z1198150357 [1,1,0,0,0,0|1,0,1]=4 276 B7R0.3 CNCCC(=O)NC Z852427258 [1,1,0,0,0,0|2,0,0]=4 277 B7R0.3 CNCCC(=O)OC Z140562916 [1,1,0,0,0,0|1,0,0]=3 278 B7R0.3 COC(=O)CCC#N Z1179894109 [1,1,0,0,0,0|1,0,1]=4 279 B7R0.3 NCC(=O)NCCO Z401366912 [1,1,0,0,0,0|1,0,1]=4 280 B7R0.3 NCCCC(=O)NO Z3488307998 [1,1,0,0,0,0|1,0,1]=4 281 B7R0.3 O=C(CO)NCCO Z1203732626 [1,1,0,0,0,0|1,0,1]=4 282 B7R0.4 C#CCCNC(=O)C Z1188389866 [1,1,0,0,0,0|1,0,1]=4 283 B7R0.4 C#CCNCC(=O)O Z2513337624 [1,1,0,0,0,0|0,0,2]=4 284 B7R0.4 C#CCOCC(=O)O Z362807246 [1,1,0,0,0,0|0,0,2]=4 285 B7R0.4 C#CCSCC(=O)O Z149151642 [1,1,0,0,0,0|0,0,2]=4 286 B7R0.4 C/C=C/C=C/C(=O)O Z57127888 [1,1,0,0,0,0|0,0,2]=4 287 B7R0.4 C=CCCCC(=O)O Z1205493561 [1,1,0,0,0,0|0,0,1]=3 288 B7R0.4 C=CCNCC(=O)O Z803145546 [1,1,0,0,0,0|0,0,1]=3 289 B7R0.4 C=CCOCC(=O)O Z362807794 [1,1,0,0,0,0|0,0,1]=3 290 B7R0.4 C=CCSCC(=O)O Z149151274 [1,1,0,0,0,0|0,0,1]=3 291 B7R0.4 CC#CCCC(=O)O Z1205493674 [1,1,0,0,0,0|0,0,1]=3 292 B7R0.4 CC(=O)NCCCN Z295405102 [1,1,0,0,0,0|1,0,1]=4 293 B7R0.4 CC(=O)NCCCO Z353570744 [1,1,0,0,0,0|0,0,1]=3 294 B7R0.4 CCC/C=C/C(=O)O Z104506794 [1,1,0,0,0,0|0,0,2]=4 295 B7R0.4 CCCCCC(=O)O Z104503532 [1,1,0,0,0,0|0,0,1]=3 296 B7R0.4 CCCCOC(=O)N Z104476286 [1,1,0,0,0,0|1,0,1]=4 297 B7R0.4 CCCNCC(=O)N Z2211231296 [1,1,0,0,0,0|1,0,1]=4 298 B7R0.4 CCCNCC(=O)O Z744582718 [1,1,0,0,0,0|0,0,1]=3 299 B7R0.4 CCCOCC(=O)O Z406677750 [1,1,0,0,0,0|0,0,1]=3 300 B7R0.4 CCCSCC(=O)C Z447929234 [1,1,0,0,0,0|1,0,1]=4 301 B7R0.4 CCCSCC(=O)O Z228425458 [1,1,0,0,0,0|0,0,1]=3 302 B7R0.4 CCNCCC(=O)N Z2681234913 [1,1,0,0,0,0|1,0,1]=4 303 B7R0.4 CCNCCC(=O)O Z1869802098 [1,1,0,0,0,0|0,0,1]=3 304 B7R0.4 CCOCCC(=O)O Z316258938 [1,1,0,0,0,0|0,0,1]=3 305 B7R0.4 CCSCCC(=O)O Z197206046 [1,1,0,0,0,0|0,0,1]=3 306 B7R0.4 CNCCCC(=O)O Z57043473 [1,1,0,0,0,0|0,0,1]=3 307 B7R0.4 CNCCNC(=O)C Z1456777974 [1,1,0,0,0,0|2,0,0]=4 308 B7R0.4 COCCCC(=O)C Z406376722 [1,1,0,0,0,0|0,0,1]=3 309 B7R0.4 COCCCC(=O)O Z316258912 [1,1,0,0,0,0|0,0,1]=3 310 B7R0.4 COCCNC(=O)N Z56904572 [1,1,0,0,0,0|2,0,0]=4 311 B7R0.4 CSCCCC(=O)O Z54602911 [1,1,0,0,0,0|0,0,1]=3 312 B7R0.4 N#CCCCC(=O)O Z1198152304 [1,1,0,0,0,0|0,0,2]=4 313 B7R0.4 N#CCSCC(=O)O Z19691779 [1,1,0,0,0,0|1,0,1]=4 314 B7R0.4 NC(=O)COCCO Z1198148880 [1,1,0,0,0,0|1,0,1]=4 315 B7R0.4 NC(=O)NCCCO Z198194722 [1,1,0,0,0,0|1,0,1]=4 316 B7R0.4 NCCCCC(=O)N Z1639630947 [1,1,0,0,0,0|1,0,1]=4 317 B7R0.4 NCCCCC(=O)O Z271111992 [1,1,0,0,0,0|0,0,1]=3 318 B7R0.4 NCCNCC(=O)O Z2692249907 [1,1,0,0,0,0|1,0,1]=4 319 B7R0.4 NCCOCC(=O)O Z1650039500 [1,1,0,0,0,0|1,0,1]=4 320 B7R0.4 NCCSCC(=O)O Z1381287295 [1,1,0,0,0,0|1,0,1]=4 321 B7R0.4 O=C(O)CCCCBr Z104479696 [1,1,0,0,0,0|0,0,1]=3 322 B7R0.4 O=C(O)CCCCS Z808230828 [1,1,0,0,0,0|0,0,1]=3 323 B7R0.4 O=C(O)CNCCO Z425411352 [1,1,0,0,0,0|0,0,2]=4 324 B7R0.4 O=C([O-])CCCCO Z2335631573 [1,1,0,0,0,0|0,0,2]=4 325 B7R0.4 O=C([O-])COCCO Z1744715804 [1,1,0,0,0,0|1,0,1]=4 326 B7R0.5 C/C=C/C(O)C(=O)O Z2515207189 [1,1,0,0,0,0|0,0,1]=3 327 B7R0.5 C=CCC(N)C(=O)O Z317024964 [1,1,0,0,0,0|0,0,1]=3 328 B7R0.5 C=CC[C@@H](N)C(=O)O Z1374884973 [1,1,0,0,0,0|0,0,1]=3 329 B7R0.5 CC(CCN)C(=O)O Z2298167292 [1,1,0,0,0,0|1,0,1]=4 330 B7R0.5 CC(NC=O)C(=O)O Z56757230 [1,1,0,0,0,0|1,0,0]=3 331 B7R0.5 CCCC(C)C(=O)O Z104477112 [1,1,0,0,0,0|0,0,1]=3 332 B7R0.5 CCCC(N)C(=O)O Z317024724 [1,1,0,0,0,0|0,0,1]=3 333 B7R0.5 CCC[C@@H](N)C(=O)O Z763365012 [1,1,0,0,0,0|0,0,1]=3 334 B7R0.5 CCC[C@H](N)C(=O)O Z1033300662 [1,1,0,0,0,0|0,0,1]=3 335 B7R0.5 CCNC(C)C(=O)O Z3181996310 [1,1,0,0,0,0|1,0,1]=4 336 B7R0.5 CCOC(C)C(=O)O Z316258934 [1,1,0,0,0,0|1,0,1]=4 337 B7R0.5 CNCC(C)C(=O)O Z1270387301 [1,1,0,0,0,0|1,0,0]=3 338 B7R0.5 COCC(C)C(=O)O Z431541094 [1,1,0,0,0,0|1,0,0]=3 339 B7R0.5 COCC(N)C(=O)O Z1613478163 [1,1,0,0,0,0|1,0,0]=3 340 B7R0.5 CSCC(C)C(=O)O Z732206684 [1,1,0,0,0,0|1,0,0]=3 341 B7R0.5 CSCC(N)C(=O)O Z317025996 [1,1,0,0,0,0|1,0,0]=3 342 B7R0.5 NC(CCF)C(=O)O Z2470036329 [1,1,0,0,0,0|1,0,1]=4 343 B7R0.5 NC(CCO)C(=O)O Z234896487 [1,1,0,0,0,0|0,0,2]=4 344 B7R0.5 NCCC(F)C(=O)O Z3235903750 [1,1,0,0,0,0|1,0,1]=4 345 B7R0.5 NCC[C@H](N)C(=O)O Z1741978716 [1,1,0,0,0,0|1,0,1]=4 346 B7R0.5 NCC[C@H](O)C(=O)O Z1203578154 [1,1,0,0,0,0|1,0,1]=4 347 B7R0.5 N[C@@H](CCO)C(=O)O Z1172369006 [1,1,0,0,0,0|0,0,2]=4 348 B7R0.5 N[C@H](CCO)C(=O)O Z608345098 [1,1,0,0,0,0|0,0,2]=4 349 B7R0.8 CNCCS(=O)(=O)O Z3989262607 [1,1,0,0,0,0|2,0,0]=4 350 B7R0.8 CS(=O)(=O)CCCO Z1080376164 [1,1,0,0,0,0|1,0,1]=4 351 B7R0.9 CC(C)(Br)CC(=O)O Z1262512457 [0,1,0,0,1,0|1,0,1]=4 352 B7R0.9 CC(C)(C)CC(=O)O Z104478420 [0,1,0,0,1,0|1,0,1]=4 353 B7R0.9 CC(C)(N)CC(=O)O Z1255523279 [0,1,0,0,1,0|1,0,1]=4 354 B7R0.9 CC(C)(O)CC(=O)O Z982131798 [0,1,0,0,1,0|0,0,2]=4 355 B7R0.9 CC(F)(F)CC(=O)O Z1205496030 [0,1,0,0,1,0|1,0,1]=4 356 B7R0.9 CP(=O)([O-])CC(=O)[O-] Z2939810747 [0,1,0,0,1,0|1,0,1]=4 357 B7R0.9 CS(=O)(=O)CC(=O)O Z295402410 [0,1,0,0,1,0|1,0,0]=3 358 B7R0.9 NS(=O)(=O)CC(=O)O Z331472332 [0,1,0,0,1,0|2,0,0]=4 359 B7R0.9 O=C(O)CP(=O)(O)O Z277558864 [0,1,0,0,1,0|2,0,0]=4 360 B7R0.16 CC(=C(F)C(=O)O)C Z1205494362 [0,1,0,0,1,0|1,0,1]=4 361 B7R0.16 CC(=O)C(C)C(=O)C Z56943775 [0,1,0,0,1,0|1,0,0]=3 362 B7R0.16 CC(=O)C(N)C(=O)C Z360059858 [0,1,0,0,1,0|1,0,0]=3 363 B7R0.16 CC(C(=O)N)C(=O)N Z1203578231 [0,1,0,0,1,0|2,0,0]=4 364 B7R0.16 CC(C(=O)O)C(=O)O Z787653408 [0,1,0,0,1,0|1,0,0]=3 365 B7R0.16 CC(C)C(Br)C(=O)O Z203888738 [0,1,0,0,1,0|1,0,1]=4 366 B7R0.16 CC(C)C(C)C(=O)O Z756391682 [0,1,0,0,1,0|1,0,1]=4 367 B7R0.16 CC(C)C(Cl)C(=O)O Z336080700 [0,1,0,0,1,0|1,0,1]=4 368 B7R0.16 CC(C)C(N)C(=O)O Z57127382 [0,1,0,0,1,0|1,0,1]=4 369 B7R0.16 CC(C)C(S)C(=O)O Z808230896 [0,1,0,0,1,0|1,0,1]=4 370 B7R0.16 CC(C)[C@@H](N)C(=O)O Z813018028 [0,1,0,0,1,0|1,0,1]=4 371 B7R0.16 CC(C)[C@H](N)C(=O)O Z756430564 [0,1,0,0,1,0|1,0,1]=4 372 B7R0.16 CC(N)C(C)C(=O)O Z1198162847 [0,1,0,0,1,0|1,0,1]=4 373 B7R0.16 CC(O)C(C)C(=O)O Z982137146 [0,1,0,0,1,0|0,0,2]=4 374 B7R0.16 C[C@@H](C(=O)O)N(C)C Z1350606494 [0,1,0,0,1,0|2,0,0]=4 375 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O Z1201618669 [0,1,0,0,1,0|0,0,2]=4 376 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O Z813019058 [0,1,0,0,1,0|0,0,2]=4 377 B7R0.16 C[C@H](C(=O)O)N(C)C Z1205493968 [0,1,0,0,1,0|2,0,0]=4 378 B7R0.16 C[C@H](O)[C@H](N)C(=O)O Z1162448524 [0,1,0,0,1,0|0,0,2]=4 379 B7R0.16 NC(=O)C(N)C(=O)N Z235333079 [0,1,0,0,1,0|2,0,0]=4 380 B7R0.16 O=C(O)C(O)C(=O)O Z90123595 [0,1,0,0,1,0|1,0,0]=3 381 B9R0.1 C=C(Br)CSCC(=O)NC Z1993988445 [0,1,0,0,0,1|2,0,0]=4 382 B9R0.1 C=CC(=O)NCCC(=O)[O-] Z1474026249 [0,1,0,0,0,1|0,0,2]=4 383 B9R0.1 CCC(=O)NCCC(=O)O Z85914366 [0,1,0,0,0,1|0,0,0]=2 384 B9R0.1 CN(C)CCOC(=O)CO Z3303138104 [0,1,0,0,0,1|2,0,0]=4 385 B9R0.1 CN(CCCC(=O)O)N=O Z1198155577 [0,1,0,0,0,1|1,0,0]=3 386 B9R0.1 CNC(=O)CCCC(=O)[O-] Z1625822283 [0,1,0,0,0,1|0,0,1]=3 387 B9R0.1 CNC(=O)NOCC(=O)N Z1578687710 [0,1,0,0,0,1|2,0,0]=4 388 B9R0.1 COC(=O)CCCC(=O)O Z203045008 [0,1,0,0,0,1|0,0,0]=2 389 B9R0.1 COC(=O)CCCS(=O)C Z802572168 [0,1,0,0,0,1|1,0,0]=3 390 B9R0.1 COC(=O)CCNC(C)C Z140567588 [0,1,0,0,0,1|1,0,1]=4 391 B9R0.1 COC(=O)CNCC(C)C Z235645558 [0,1,0,0,0,1|1,0,1]=4 392 B9R0.1 COC(=O)CSCC(=O)O Z65933549 [0,1,0,0,0,1|0,0,0]=2 393 B9R0.1 COC(=O)NCCC(=O)O Z192954732 [0,1,0,0,0,1|0,0,0]=2 394 B9R0.1 O=C(O)CCNC(=O)CO Z1203746027 [0,1,0,0,0,1|0,0,0]=2 395 B9R0.7 C=C(CCN(C)C)C(=O)O Z2582507950 [0,1,0,0,0,1|2,0,0]=4 396 B9R0.7 CC(=CCC(N)C(=O)O)C Z317024968 [0,1,0,0,0,1|1,0,0]=3 397 B9R0.7 CC(=O)CCC(N)C(=O)O Z1436472892 [0,1,0,0,0,1|0,0,0]=2 398 B9R0.7 CC(C)C(N)CCC(=O)O Z4607148563 [0,1,0,0,0,1|1,0,1]=4 399 B9R0.7 CC(C)CCC(N)C(=O)O Z1259339953 [0,1,0,0,0,1|1,0,1]=4 400 B9R0.7 CC(C)COC(C)C(=O)O Z316259214 [0,1,0,0,0,1|1,0,1]=4 401 B9R0.7 CC(CCC(=O)O)N(C)C Z2732402258 [0,1,0,0,0,1|2,0,0]=4 402 B9R0.7 CC(CCN(C)C)C(=O)O Z2754060676 [0,1,0,0,0,1|2,0,0]=4 403 B9R0.7 CN(C)C(=O)CCC(=O)O Z270759422 [0,1,0,0,0,1|2,0,0]=4 404 B9R0.7 CS(=O)CC[C@H](N)C(=O)O Z1198149738 [0,1,0,0,0,1|1,0,0]=3 405 B9R0.7 NC(=O)CCC(N)C(=O)O Z104497332 [0,1,0,0,0,1|1,0,0]=3 406 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O Z1203578189 [0,1,0,0,0,1|1,0,0]=3 407 B9R0.7 NC(=O)CC[C@H](N)C(=O)O Z756440074 [0,1,0,0,0,1|1,0,0]=3 408 B9R0.7 NC(CCC(=O)O)C(=O)O Z57127545 [0,1,0,0,0,1|1,0,0]=3 409 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O Z756440052 [0,1,0,0,0,1|1,0,0]=3 410 B9R0.7 N[C@H](CCC(=O)O)C(=O)O Z1741982700 [0,1,0,0,0,1|1,0,0]=3 411 B9R0.7 O=C(O)CCC(=O)C(=O)O Z57127547 [0,1,0,0,0,1|1,0,0]=3 412 B9R0.7 O=C([O-])CC[C@@H](O)C(=O)[O-] Z3767523054 [0,1,0,0,0,1|1,0,1]=4 413 B9R0.53 C/C(=C\C(=O)O)/CC(=O)O Z1198157053 [0,1,0,0,0,1|1,0,1]=4 414 B9R0.53 CC(C)CC(C)CC(=O)O Z352782544 [0,1,0,0,0,1|1,0,1]=4 415 B9R0.53 CC(C)CC(N)CC(=O)O Z3251695059 [0,1,0,0,0,1|1,0,1]=4 416 B9R0.53 CC(CC(=O)O)CC(=O)O Z1041180516 [0,1,0,0,0,1|1,0,0]=3 417 B9R0.53 CC(CC(=O)O)CN(C)C Z2824350104 [0,1,0,0,0,1|2,0,0]=4 418 B9R0.53 CC(CC(=O)O)NC(=O)N Z398943198 [0,1,0,0,0,1|1,0,0]=3 419 B9R0.53 CN(CC(=O)O)CC(=O)O Z119894774 [0,1,0,0,0,1|1,0,0]=3 420 B9R0.53 O=C(O)CC(O)CC(=O)O Z1198167174 [0,1,0,0,0,1|1,0,0]=3 421 B9R0.56 CC(=O)NCCS(=O)(=O)N Z747542504 [0,1,0,0,0,1|1,0,1]=4 422 B9R0.56 CC(C)(C)CCCC(=O)O Z819995404 [0,1,0,0,0,1|1,0,1]=4 423 B9R0.56 CC(C)(C)CNCC(=O)O Z2526356733 [0,1,0,0,0,1|1,0,1]=4 424 B9R0.56 CC(C)(C)NCCC(=O)O Z235348197 [0,1,0,0,0,1|1,0,1]=4 425 B9R0.56 CS(=O)(=O)CCCC(=O)O Z732206736 [0,1,0,0,0,1|1,0,0]=3 426 B9R0.56 CS(=O)(=O)NCCC(=O)O Z45674355 [0,1,0,0,0,1|1,0,0]=3 427 B9R0.56 NS(=O)(=O)CCCC(=O)O Z351064580 [0,1,0,0,0,1|2,0,0]=4 428 B9R0.56 O=C(O)CCCP(=O)(O)O Z1255431129 [0,1,0,0,0,1|2,0,0]=4 429 B9R0.56 O=C(O)CNCP(=O)(O)O Z3225522739 [0,1,0,0,0,1|2,0,0]=4 430 B9R0.21 COC(=O)CCC(C)(C)N Z1267881621 [0,2,0,0,0,0|1,0,1]=4 431 B9R0.21 COC(=O)CCS(=O)(=O)N Z227905612 [0,2,0,0,0,0|1,0,1]=4 432 B9R0.21 COC(=O)CCS(=O)(=O)[O-] Z2684295464 [0,2,0,0,0,0|1,0,1]=4 433 B9R0.23 C=CC(=O)N(C)CC(=O)O Z316091412 [0,2,0,0,0,0|1,0,1]=4 434 B9R0.23 CCC(C)C(O)CC(=O)O Z982132268 [0,2,0,0,0,0|1,0,1]=4 435 B9R0.23 COC(=O)C(=O)CC(=O)C Z111869226 [0,2,0,0,0,0|0,0,1]=3 436 B9R0.23 COC(=O)C(C)CC(=O)C Z838956118 [0,2,0,0,0,0|0,0,0]=2 437 B9R0.23 COC(=O)C(C)CC(=O)O Z1365493289 [0,2,0,0,0,0|0,0,0]=2 438 B9R0.23 COC(=O)C(N)CC(C)C Z56960272 [0,2,0,0,0,0|1,0,1]=4 439 B9R0.23 COC(=O)C(N)CN(C)C Z2096088400 [0,2,0,0,0,0|2,0,0]=4 440 B9R0.23 COC(=O)C(O)CC(C)C Z965047572 [0,2,0,0,0,0|1,0,1]=4 441 B9R0.23 COC(=O)N(C)CC(=O)O Z319610256 [0,2,0,0,0,0|1,0,0]=3 442 B9R0.24 CNC(=O)CNC(=O)CCl Z147651804 [0,2,0,0,0,0|2,0,0]=4 443 B9R0.24 COC(=O)/C=C/C(=O)OC Z49500377 [0,2,0,0,0,0|0,0,2]=4 444 B9R0.24 COC(=O)C#CC(=O)OC Z104473200 [0,2,0,0,0,0|0,0,2]=4 445 B9R0.24 COC(=O)CCC(=O)CN Z3015912776 [0,2,0,0,0,0|0,0,0]=2 446 B9R0.24 COC(=O)CCC(C)OC Z1634338049 [0,2,0,0,0,0|0,0,2]=4 447 B9R0.24 COC(=O)CNC(=O)CCl Z56867315 [0,2,0,0,0,0|1,0,0]=3 448 B9R0.42 C=C(CC(=O)OC)C(=O)O Z1201617378 [0,2,0,0,0,0|0,0,1]=3 449 B9R0.42 C=CC(=O)NC(O)C(=O)O Z1203731084 [0,2,0,0,0,0|1,0,1]=4 450 B9R0.42 CC(NC(=O)CCl)C(=O)O Z235363005 [0,2,0,0,0,0|1,0,0]=3 451 B9R0.42 CCC(=O)CC(N)C(=O)O Z1820077230 [0,2,0,0,0,0|0,0,0]=2 452 B9R0.42 CCC(=O)NC(C)C(=O)O Z239130514 [0,2,0,0,0,0|1,0,0]=3 453 B9R0.42 CCC(C)CC(N)C(=O)O Z2306603552 [0,2,0,0,0,0|1,0,1]=4 454 B9R0.42 CNC(=O)CN(C)C(=O)C Z221000320 [0,2,0,0,0,0|2,0,0]=4 455 B9R0.42 CNC(=O)NC(C)C(=O)O Z223131756 [0,2,0,0,0,0|1,0,0]=3 456 B9R0.42 COC(=O)C[C@H](N)C(=O)O Z1079458540 [0,2,0,0,0,0|0,0,0]=2 457 B9R0.42 O=C(O)C(O)CC(O)CO Z1262514590 [0,2,0,0,0,0|0,0,2]=4 458 B9R0.43 CCN(CC)CCC(=O)O Z1259161971 [0,2,0,0,0,0|2,0,0]=4 459 B9R0.48 CCCC(=O)NCC(=O)O Z285193236 [0,2,0,0,0,0|1,0,0]=3 460 B9R0.48 CCCN(C)CCC(=O)O Z1259273124 [0,2,0,0,0,0|2,0,0]=4 461 B9R0.48 CCNC(=O)CCC(=O)O Z90312637 [0,2,0,0,0,0|0,0,0]=2 462 B9R0.48 CCOC(=O)/C=C/C(=O)O Z2315575179 [0,2,0,0,0,0|0,0,2]=4 463 B9R0.48 CCOC(=O)CCC(=O)O Z56896764 [0,2,0,0,0,0|0,0,0]=2 464 B9R0.48 CCOC(=O)CCN(C)C Z104477518 [0,2,0,0,0,0|2,0,0]=4 465 B9R0.48 CCOC(=O)CNC(=O)C Z54529208 [0,2,0,0,0,0|1,0,0]=3 466 B9R0.48 CCOC(=O)NCC(=O)O Z64434253 [0,2,0,0,0,0|1,0,0]=3 467 B9R0.48 CN(CCO)CCC(=O)O Z53116523 [0,2,0,0,0,0|1,0,1]=4 468 B9R0.48 NCCC(=O)NCC(=O)O Z1901071297 [0,2,0,0,0,0|1,0,0]=3 469 B9R0.64 CCS(=O)(=O)NCC(=O)O Z54814318 [0,2,0,0,0,0|2,0,0]=4 470 B9R0.64 CNS(=O)(=O)CCC(=O)O Z351064476 [0,2,0,0,0,0|1,0,0]=3 471 B9R0.64 CNS(=O)(=O)NCC(=O)O Z1721258711 [0,2,0,0,0,0|2,0,0]=4 472 B9R0.10 CC(C)(C)C(N)CC(=O)O Z1582263789 [0,2,0,0,0,0|1,0,1]=4 473 B9R0.10 CC(CC(=O)O)C(C)(C)C Z352782682 [0,2,0,0,0,0|1,0,1]=4 474 B9R0.10 CC(CC(=O)O)C(C)(C)N Z3244926252 [0,2,0,0,0,0|1,0,1]=4 475 B9R0.10 CN(CC(=O)O)S(=O)(=O)C Z45715515 [0,2,0,0,0,0|2,0,0]=4 476 B9R0.11 CC(=O)CC(C)(C)C(=O)O Z1205493714 [0,2,0,0,0,0|0,0,0]=2 477 B9R0.11 CC(=O)NC(C)(C)C(=O)O Z801820486 [0,2,0,0,0,0|1,0,0]=3 478 B9R0.11 CC(C)CC(C)(C)C(=O)O Z995179602 [0,2,0,0,0,0|1,0,1]=4 479 B9R0.11 CC(C)CC(C)(N)C(=O)O Z4767745729 [0,2,0,0,0,0|1,0,1]=4 480 B9R0.11 CC(N)C(C)(C)CC(=O)O Z4138536717 [0,2,0,0,0,0|1,0,1]=4 481 B9R0.11 CC(O)(CC(=O)O)C(=O)O Z1255442426 [0,2,0,0,0,0|1,0,0]=3 482 B9R0.11 CN(C)CC(C)(C)C(=O)O Z2941395068 [0,2,0,0,0,0|2,0,0]=4 483 B9R0.39 CC(=O)NC(CO)C(=O)O Z239132792 [0,2,0,0,0,0|1,0,0]=3 484 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O Z1143441555 [0,2,0,0,0,0|1,0,0]=3 485 B9R0.39 CC(C)CC(CN)C(=O)O Z1948934651 [0,2,0,0,0,0|1,0,1]=4 486 B9R0.39 CCC(CC(=O)O)C(=O)O Z1205493643 [0,2,0,0,0,0|1,0,0]=3 487 B9R0.39 CCC(CC(=O)O)C(C)C Z608350044 [0,2,0,0,0,0|1,0,1]=4 488 B9R0.39 CCC(CC(C)C)C(=O)O Z756391140 [0,2,0,0,0,0|1,0,1]=4 489 B9R0.39 CCC(NC(=O)N)C(=O)O Z90663559 [0,2,0,0,0,0|2,0,0]=4 490 B9R0.39 COC(CC(C)C)C(=O)O Z1205496164 [0,2,0,0,0,0|1,0,1]=4 491 B9R0.39 NC(=O)NC(CO)C(=O)O Z57009601 [0,2,0,0,0,0|2,0,0]=4 492 B9R0.39 NCC(CC(=O)O)C(=O)O Z1532540523 [0,2,0,0,0,0|1,0,0]=3 493 B9R0.57 CC(C)(C)CC(N)C(=O)O Z1492781338 [0,2,0,0,0,0|1,0,1]=4 494 B9R0.57 CC(C)(C)CC(O)C(=O)O Z1041195612 [0,2,0,0,0,0|1,0,1]=4 495 B9R0.57 CC(C)(Cl)CC(N)C(=O)O Z2432627366 [0,2,0,0,0,0|1,0,1]=4 496 B9R0.57 CC(CC(C)(C)C)C(=O)O Z1198149948 [0,2,0,0,0,0|1,0,1]=4 497 B9R0.57 CC(CC(C)(C)N)C(=O)O Z1742056030 [0,2,0,0,0,0|1,0,1]=4 498 B9R0.57 CC(CS(=O)(=O)C)C(=O)O Z732206758 [0,2,0,0,0,0|1,0,0]=3 499 B9R0.57 CC(F)(F)CC(N)C(=O)O Z3325264018 [0,2,0,0,0,0|1,0,1]=4 500 B9R0.57 CC(NS(=O)(=O)C)C(=O)O Z45674775 [0,2,0,0,0,0|2,0,0]=4 501 B9R0.57 C[C@H](NS(=O)(=O)C)C(=O)O Z115596342 [0,2,0,0,0,0|2,0,0]=4 502 B9R0.57 NC(CS(=O)(=O)O)C(=O)O Z1198149799 [0,2,0,0,0,0|2,0,0]=4 503 B9R0.57 O=C(O)C(O)CS(=O)(=O)O Z1198232967 [0,2,0,0,0,0|2,0,0]=4 504 B9R0.79 CC(C(=O)O)C(C)C(=O)O Z1205493640 [0,2,0,0,0,0|1,0,0]=3 505 B9R0.79 CC(C)C(C)C(N)C(=O)O Z1203580293 [0,2,0,0,0,0|1,0,1]=4 506 B9R0.79 CC(C)C(N)C(O)C(=O)O Z1203578698 [0,2,0,0,0,0|1,0,1]=4 507 B9R0.79 O=C(O)C(O)C(O)C(=O)O Z104473036 [0,2,0,0,0,0|1,0,0]=3 508 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O Z1147451575 [0,2,0,0,0,0|1,0,0]=3 509 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O Z1147451717 [0,2,0,0,0,0|1,0,0]=3 510 B9R0.79 O=C(O)[C@H](S)[C@H](S)C(=O)O Z1255431202 [0,2,0,0,0,0|1,0,0]=3 511 B7R1.2 CC1=NNC(=O)O1 Z1198174319 [1,0,0,1,0,0|2,0,0]=4 512 B7R1.2 CC1CCC(=O)N1 Z1250132456 [1,0,0,1,0,0|1,0,1]=4 513 B7R1.2 CC1CCC(=O)O1 Z963595138 [1,0,0,1,0,0|0,0,1]=3 514 B7R1.2 CC1CNC(=O)O1 Z1198149952 [1,0,0,1,0,0|1,0,1]=4 515 B7R1.2 CN1CCC(=O)C1 Z415646350 [1,0,0,1,0,0|2,0,0]=4 516 B7R1.2 CN1CCC(=O)N1 Z1618125551 [1,0,0,1,0,0|2,0,0]=4 517 B7R1.2 NC1=CC(=O)CC1 Z1124125496 [1,0,0,1,0,0|1,0,1]=4 518 B7R1.2 O=C1C=CC(=O)C1 Z1083219844 [1,0,0,1,0,0|0,0,2]=4 519 B7R1.2 O=C1CC(=O)NN1 Z1278925673 [1,0,0,1,0,0|2,0,0]=4 520 B7R1.2 O=C1CC(CN1)O Z1198157723 [1,0,0,1,0,0|1,0,1]=4 521 B7R1.2 O=C1CCC(=O)N1 Z57127349 [1,0,0,1,0,0|1,0,0]=3 522 B7R1.2 O=C1CCC(=O)O1 Z57127506 [1,0,0,1,0,0|0,0,0]=2 523 B7R1.2 O=C1CNC(=O)N1 Z57131035 [1,0,0,1,0,0|2,0,0]=4 524 B7R1.2 O=C1COC(=O)N1 Z56762271 [1,0,0,1,0,0|2,0,0]=4 525 B7R1.2 O=C1CSC(=O)N1 Z57131032 [1,0,0,1,0,0|2,0,0]=4 526 B7R1.3 O=C1CCCCC1 Z104474256 [1,0,0,1,0,0|1,0,1]=4 527 B7R1.3 O=C1CCCCN1 Z168817684 [1,0,0,1,0,0|1,0,1]=4 528 B7R1.3 O=C1CCCCO1 Z432085120 [1,0,0,1,0,0|0,0,1]=3 529 B7R1.3 O=C1CCCCS1 Z1726147018 [1,0,0,1,0,0|0,1,1]=4 530 B7R1.3 O=C1CCCNC1 Z3063726909 [1,0,0,1,0,0|1,0,1]=4 531 B7R1.3 O=C1CCCSC1 Z979714552 [1,0,0,1,0,0|0,1,1]=4 532 B7R1.3 O=C1CCNCC1 Z1741959513 [1,0,0,1,0,0|2,0,0]=4 533 B7R1.3 O=C1NCCCO1 Z1198312172 [1,0,0,1,0,0|1,0,1]=4 534 B7R1.7 O=CCCC1CC1 Z1233208002 [1,0,0,1,0,0|1,0,1]=4 535 B7R1.10 C=C1CC(C1)C=O Z1486007751 [1,0,0,1,0,0|1,0,0]=3 536 B7R1.10 C=CC1CC(=O)N1 Z1203730883 [1,0,0,1,0,0|1,0,1]=4 537 B7R1.12 CC(=O)C1CC1C Z1259336498 [1,0,0,1,0,0|1,0,1]=4 538 B7R1.12 CC1CC1C(=O)N Z33546780 [1,0,0,1,0,0|1,0,1]=4 539 B7R1.12 C[C@@H]1C[C@H]1C(=O)O Z1205493848 [1,0,0,1,0,0|0,0,1]=3 540 B7R1.12 C[C@H]1C[C@@H]1C(=O)O Z1205494110 [1,0,0,1,0,0|0,0,1]=3 541 B7R1.17 CC1(CCC1=O)C Z1416192672 [1,0,0,1,0,0|1,0,1]=4 542 B7R1.18 NC(=O)C1CCC1 Z33546656 [1,0,0,1,0,0|1,0,1]=4 543 B7R1.18 NC(=O)C1CNC1 Z2754447740 [1,0,0,1,0,0|2,0,0]=4 544 B7R1.18 O=C(O)C1CCC1 Z104472264 [1,0,0,1,0,0|0,0,1]=3 545 B7R1.18 O=C(O)C1CCN1 Z168878270 [1,0,0,1,0,0|1,0,1]=4 546 B7R1.18 O=C(O)C1CNC1 Z1171217434 [1,0,0,1,0,0|1,0,0]=3 547 B7R1.18 O=C(O)C1CSC1 Z1205495555 [1,0,0,1,0,0|1,0,0]=3 548 B7R1.20 CC(=O)CC1CC1 Z1198160502 [1,0,0,1,0,0|1,0,1]=4 549 B7R1.20 NC(=O)CC1CC1 Z365255854 [1,0,0,1,0,0|1,0,1]=4 550 B7R1.20 O=C(O)CC1CC1 Z234893653 [1,0,0,1,0,0|0,0,1]=3 551 B7R1.23 CC1(CC1C=O)Br Z1513978436 [1,0,0,1,0,0|1,0,1]=4 552 B7R1.23 CC1(CC1C=O)C Z1511745659 [1,0,0,1,0,0|1,0,1]=4 553 B7R1.23 CC1(C[C@@H]1C=O)C Z1511802856 [1,0,0,1,0,0|1,0,1]=4 554 B9R1.35 CC(=O)N1CCC(C1)O Z1037571952 [0,0,0,1,0,1|1,0,1]=4 555 B9R1.35 CC1=NOC(C1)C(=O)O Z1198309057 [0,0,0,1,0,1|2,0,0]=4 556 B9R1.35 CC1C=C(CC1)C(=O)O Z1205494874 [0,0,0,1,0,1|1,0,1]=4 557 B9R1.35 CC1CC(CO1)C(=O)O Z1509040560 [0,0,0,1,0,1|1,0,1]=4 558 B9R1.35 CC1CCC(C1)C(=O)O Z1190318311 [0,0,0,1,0,1|1,0,1]=4 559 B9R1.35 CC1COC(C1)C(=O)O Z2785866738 [0,0,0,1,0,1|1,0,1]=4 560 B9R1.35 CC1NC(CS1)C(=O)O Z317026564 [0,0,0,1,0,1|1,0,1]=4 561 B9R1.35 CN1CCC(C1)C(=O)O Z406683232 [0,0,0,1,0,1|2,0,0]=4 562 B9R1.35 C[C@@H]1CC[C@@H](N1)C(=O)O Z2309921587 [0,0,0,1,0,1|1,0,1]=4 563 B9R1.35 C[C@@H]1CC[C@@H](O1)C(=O)O Z2238277752 [0,0,0,1,0,1|0,0,2]=4 564 B9R1.35 NC(=O)C1CNC(=O)C1 Z57248576 [0,0,0,1,0,1|1,0,0]=3 565 B9R1.35 N[C@@H]1CC[C@@H](C1)C(=O)O Z2307368779 [0,0,0,1,0,1|1,0,1]=4 566 B9R1.35 O=C(O)C1CCC(C1)F Z1981870592 [0,0,0,1,0,1|1,0,1]=4 567 B9R1.35 O=C(O)[C@@H]1C[C@@H](CN1)O Z2470415380 [0,0,0,1,0,1|0,0,2]=4 568 B9R1.35 O=C(O)[C@@H]1C[C@H](CN1)O Z802856442 [0,0,0,1,0,1|0,0,2]=4 569 B9R1.35 O=C(O)[C@H]1C[C@@H](CN1)O Z1201624589 [0,0,0,1,0,1|0,0,2]=4 570 B9R1.35 O=C1CC(=NN1)C(=O)O Z815290366 [0,0,0,1,0,1|1,0,1]=4 571 B9R1.35 O=C1CC(CN1)C(=O)O Z239137534 [0,0,0,1,0,1|0,0,0]=2 572 B9R1.35 O=C1CC(CO1)C(=O)O Z1205493721 [0,0,0,1,0,1|0,0,0]=2 573 B9R1.35 O=C1CC(CS1)C(=O)O Z1201622329 [0,0,0,1,0,1|0,0,0]=2 574 B9R1.35 O=C1CCC(C1)C(=O)O Z1205493622 [0,0,0,1,0,1|0,0,0]=2 575 B9R1.35 O=C1CCC(N1)C(=O)O Z104474096 [0,0,0,1,0,1|1,0,0]=3 576 B9R1.35 O=C1CCC(O1)C(=O)O Z1198149867 [0,0,0,1,0,1|1,0,0]=3 577 B9R1.35 O=C1CCC(S1)C(=O)O Z1205655674 [0,0,0,1,0,1|1,0,0]=3 578 B9R1.35 O=C1CC[C@@H](N1)C(=O)O Z812534840 [0,0,0,1,0,1|1,0,0]=3 579 B9R1.35 O=C1CC[C@H](N1)C(=O)O Z1154378309 [0,0,0,1,0,1|1,0,0]=3 580 B9R1.35 O=C1CN[C@@H](C1)C(=O)O Z2902023119 [0,0,0,1,0,1|0,0,0]=2 581 B9R1.35 O=C1COC(C1)C(=O)O Z3002628864 [0,0,0,1,0,1|0,0,0]=2 582 B9R1.35 O=C1NC(CO1)C(=O)O Z1201627960 [0,0,0,1,0,1|1,0,0]=3 583 B9R1.35 O=C1NC(CS1)C(=O)O Z199409846 [0,0,0,1,0,1|1,0,0]=3 584 B9R1.35 O=C1NCC(N1)C(=O)O Z1162470818 [0,0,0,1,0,1|1,0,0]=3 585 B9R1.35 O=C1NCC(O1)C(=O)O Z1203735066 [0,0,0,1,0,1|1,0,0]=3 586 B9R1.35 O=C1N[C@@H](CS1)C(=O)O Z203038562 [0,0,0,1,0,1|1,0,0]=3 587 B9R1.35 O=C1OCC(O1)C(=O)O Z1889707900 [0,0,0,1,0,1|1,0,0]=3 588 B9R1.49 O=C1CCCC(=O)NC1 Z1255404954 [0,0,0,1,0,1|1,0,0]=3 589 B9R1.53 CC(=O)CC1CC(=O)N1 Z1203732573 [0,0,0,1,0,1|1,0,0]=3 590 B9R1.53 CN1CC(C1)CC(=O)O Z2239020739 [0,0,0,1,0,1|2,0,0]=4 591 B9R1.53 NC1CC(C1)CC(=O)O Z2832014018 [0,0,0,1,0,1|1,0,1]=4 592 B9R1.53 NC1CN(C1)CC(=O)O Z4201331449 [0,0,0,1,0,1|1,0,1]=4 593 B9R1.53 N[C@H]1C[C@@H](C1)CC(=O)O Z3032846287 [0,0,0,1,0,1|1,0,1]=4 594 B9R1.66 CS1(=NC(=O)NCC1)=O Z3362224804 [0,0,0,1,0,1|2,0,0]=4 595 B9R1.66 O=C1CCCS(=O)(=O)C1 Z1065610146 [0,0,0,1,0,1|1,0,1]=4 596 B9R1.66 O=C1CS(=O)(=O)CCN1 Z1203748697 [0,0,0,1,0,1|1,0,1]=4 597 B9R1.85 O=C(O)CCNC1CC1 Z235346951 [0,0,0,1,0,1|1,0,1]=4 598 B9R1.85 O=C(O)CNCC1CC1 Z359505670 [0,0,0,1,0,1|1,0,1]=4 599 B9R1.85 O=C(O)COCC1CC1 Z332379290 [0,0,0,1,0,1|1,0,1]=4 600 B9R1.161 CC(C)C1CC1C(=O)O Z975823938 [0,0,0,1,0,1|1,0,1]=4 601 B9R1.161 NC(=O)[C@@H]1C[C@@H]1C(=O)O Z1955831192 [0,0,0,1,0,1|1,0,0]=3 602 B9R1.161 O=C(O)[C@@H]1C[C@H]1C(=O)O Z1198723936 [0,0,0,1,0,1|1,0,0]=3 603 B9R1.161 O=C(O)[C@@H]1C[C@H]1[N+](=O)[O-] Z2309898871 [0,0,0,1,0,1|2,0,0]=4 604 B9R1.161 O=C(O)[C@H]1C[C@H]1C(=O)O Z1955918485 [0,0,0,1,0,1|1,0,0]=3 605 B9R1.166 CC1(CCC1C(=O)O)C Z1205494629 [0,0,0,1,0,1|1,0,1]=4 606 B9R1.166 CC1(CNC1C(=O)O)C Z2690814529 [0,0,0,1,0,1|1,0,1]=4 607 B9R1.1 O=CC1CCC(=O)CC1 Z1198165293 [0,1,0,1,0,0|1,0,1]=4 608 B9R1.10 CC1(CCC(=O)CC1)O Z1255440285 [0,1,0,1,0,0|1,0,1]=4 609 B9R1.67 NC1CCC1CC(=O)O Z4080002320 [0,1,0,1,0,0|1,0,1]=4 610 B9R1.69 CC1NC(=O)COC1=O Z1203734682 [0,1,0,1,0,0|1,0,0]=3 611 B9R1.69 CN1CC(=O)NCC1=O Z1203730954 [0,1,0,1,0,0|2,0,0]=4 612 B9R1.69 CN1CC(CCC1=O)O Z1504678538 [0,1,0,1,0,0|1,0,1]=4 613 B9R1.69 CN1CCC(=O)NC1=O Z852405042 [0,1,0,1,0,0|2,0,0]=4 614 B9R1.80 COC(=O)CCC1CO1 Z1504689355 [0,1,0,1,0,0|0,0,2]=4 615 B9R1.82 COC(=O)[C@@H]1CC(=O)N1 Z1198222336 [0,1,0,1,0,0|1,0,0]=3 616 B9R1.82 COC(=O)[C@H]1C[C@@H](C1)N Z1147473951 [0,1,0,1,0,0|1,0,1]=4 617 B9R1.82 O=C1CC(C1)C(=O)CCl Z4500871483 [0,1,0,1,0,0|1,0,0]=3 618 B9R1.86 NC[C@@H]1C[C@@H]1CC(=O)O Z4913154380 [0,1,0,1,0,0|1,0,1]=4 619 B9R1.95 CN[C@H]1C[C@H](C1)C(=O)O Z2681202678 [0,1,0,1,0,0|1,0,1]=4 620 B9R1.95 N#C[C@H]1C[C@@H](C1)C(=O)O Z4320204664 [0,1,0,1,0,0|1,0,1]=4 621 B9R1.95 NCC1CC(C1)C(=O)O Z3247510672 [0,1,0,1,0,0|1,0,1]=4 622 B9R1.127 CCC1(CC1C(=O)O)C Z979743330 [0,1,0,1,0,0|1,0,1]=4 623 B9R1.112 NC(CC1CC1)C(=O)O Z431958560 [0,1,0,1,0,0|1,0,1]=4 624 B9R1.112 O=C(O)C(F)CC1CC1 Z1443587524 [0,1,0,1,0,0|1,0,1]=4 625 B9R1.137 CC(CC(=O)O)C1CC1 Z352782228 [0,1,0,1,0,0|1,0,1]=4 626 B9R1.137 NC(CC(=O)O)C1CC1 Z975824848 [0,1,0,1,0,0|1,0,1]=4 627 B9R1.152 C=C1CC(C1)(N)C(=O)O Z4456650800 [0,1,0,1,0,0|1,0,0]=3 628 B9R1.152 CC1(CC(C1)F)C(=O)O Z3211847948 [0,1,0,1,0,0|1,0,1]=4 629 B9R1.152 CC1CC(C1)(N)C(=O)O Z2856166804 [0,1,0,1,0,0|1,0,1]=4 630 B9R1.152 NC1(CC(=O)C1)C(=O)O Z4578587092 [0,1,0,1,0,0|0,0,0]=2 631 B9R1.152 NC1(CC(C1)F)C(=O)O Z2724339187 [0,1,0,1,0,0|1,0,1]=4 632 B9R1.152 NC1(CC(C1)O)C(=O)O Z1255398009 [0,1,0,1,0,0|0,0,2]=4 633 B9R1.152 NC1CC(C1)(O)C(=O)O Z4445501853 [0,1,0,1,0,0|1,0,1]=4 634 B9R1.164 CC1(CC(C1)C(=O)O)C Z1198158394 [0,1,0,1,0,0|1,0,1]=4 635 B9R1.164 CC1(CC(C1)C(=O)O)O Z1205497177 [0,1,0,1,0,0|0,0,2]=4 636 B9R1.164 O=C(O)C1CC(C1)(F)F Z316121458 [0,1,0,1,0,0|1,0,1]=4 637 B9R1.169 CC1(CC1(N)C(=O)O)C Z3674952394 [0,1,0,1,0,0|1,0,1]=4 638 B9R2.40 CC12CCC(=O)C1O2 Z1513595022 [0,0,0,2,0,0|1,0,1]=4 639 B9R2.145 O=C(O)C12CC(C1)C2 Z1205493798 [0,0,0,2,0,0|1,0,1]=4 640 B5R0.5 C=C(Cl)C(=O)O Z1201617183 [0,0,0,0,2,0|1,0,1]=4 641 B5R0.5 CC(=O)C(=O)O Z104495240 [0,0,0,0,2,0|0,0,0]=2 642 B5R0.5 CC(Br)C(=O)O Z57127555 [0,0,0,0,2,0|1,0,1]=4 643 B5R0.5 CC(C)C(=O)O Z104473380 [0,0,0,0,2,0|1,0,1]=4 644 B5R0.5 CC(Cl)C(=O)O Z147646840 [0,0,0,0,2,0|1,0,1]=4 645 B5R0.5 CC(N)C(=O)O Z57396987 [0,0,0,0,2,0|1,0,1]=4 646 B5R0.5 CC(S)C(=O)O Z104477082 [0,0,0,0,2,0|0,1,1]=4 647 B5R0.5 C[C@@H](N)C(=O)O Z802692914 [0,0,0,0,2,0|1,0,1]=4 648 B5R0.5 C[C@H](N)C(=O)O Z756424912 [0,0,0,0,2,0|1,0,1]=4 649 B5R0.5 O=C(O)C(=O)O Z1741978903 [0,0,0,0,2,0|1,0,0]=3 650 B9R0.55 CC(=NOCCC(=O)O)C Z1205494264 [0,0,0,0,0,2|1,0,0]=3 651 B9R0.55 CC(C)CCCCC(=O)O Z1198148498 [0,0,0,0,0,2|1,0,1]=4 652 B9R0.55 CC(C)CCOCC(=O)O Z316259082 [0,0,0,0,0,2|1,0,1]=4 653 B9R0.55 CC(C)CCSCC(=O)O Z228589154 [0,0,0,0,0,2|1,0,1]=4 654 B9R0.55 CC(C)CNCCC(=O)O Z594038396 [0,0,0,0,0,2|1,0,1]=4 655 B9R0.55 CC(C)COCCC(=O)O Z316259216 [0,0,0,0,0,2|1,0,1]=4 656 B9R0.55 CC(C)CSCCC(=O)O Z54708723 [0,0,0,0,0,2|1,0,1]=4 657 B9R0.55 CC(C)NCCCC(=O)O Z235348217 [0,0,0,0,0,2|1,0,1]=4 658 B9R0.55 CC(C)OCCCC(=O)O Z316259254 [0,0,0,0,0,2|1,0,1]=4 659 B9R0.55 CC(N)CCCCC(=O)O Z1276446933 [0,0,0,0,0,2|1,0,1]=4 660 B9R0.55 CN(C)CCCCC(=O)O Z1259273153 [0,0,0,0,0,2|2,0,0]=4 661 B9R0.55 NC(=O)CCCCC(=O)O Z429601664 [0,0,0,0,0,2|1,0,0]=3 662 B9R0.55 NC(=O)CSCCC(=O)O Z17834964 [0,0,0,0,0,2|1,0,0]=3 663 B9R0.55 NC(=O)NCCCC(=O)O Z56912008 [0,0,0,0,0,2|1,0,0]=3 664 B9R0.55 O=C(O)CCCCC(=O)O Z57127533 [0,0,0,0,0,2|1,0,0]=3