0 B7R0.6 CC(=O)CCC(=O)O Z104477318 [0,0,0,0,0,0|1,0,0]=1 1 B7R0.6 CC(=O)NCB(O)O Z1198183387 [0,0,0,0,0,0|1,0,1]=2 2 B7R0.6 CC(=O)NCC(=O)O Z85886676 [0,0,0,0,0,0|0,0,0]=0 3 B7R0.6 CC(=O)NCC(C)O Z353603952 [0,0,0,0,0,0|1,0,1]=2 4 B7R0.6 CC(=O)NNC(=N)S Z89271887 [0,0,0,0,0,0|2,1,0]=3 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|2,0,2]=4 7 B7R0.6 CC(C)CCC(=O)O Z56347204 [0,0,0,0,0,0|2,0,1]=3 8 B7R0.6 CC(C)CNC(=O)N Z56895708 [0,0,0,0,0,0|3,0,1]=4 9 B7R0.6 CC(C)NCC(=O)N Z56969693 [0,0,0,0,0,0|2,0,1]=3 10 B7R0.6 CC(C)NCC(=O)O Z359419672 [0,0,0,0,0,0|1,0,1]=2 11 B7R0.6 CC(C)OCC(=O)O Z316259244 [0,0,0,0,0,0|2,0,1]=3 12 B7R0.6 CC(C)SCC(=O)O Z214812600 [0,0,0,0,0,0|2,0,1]=3 13 B7R0.6 CC(N)CCC(=O)O Z1235963367 [0,0,0,0,0,0|2,0,1]=3 14 B7R0.6 CC(O)CCC(=O)O Z838959470 [0,0,0,0,0,0|1,0,2]=3 15 B7R0.6 CC(O)CNC(C)C Z138692704 [0,0,0,0,0,0|2,0,2]=4 16 B7R0.6 CN(C)CCC(=O)N Z168912842 [0,0,0,0,0,0|4,0,0]=4 17 B7R0.6 CN(C)CCC(=O)O Z168912830 [0,0,0,0,0,0|3,0,0]=3 18 B7R0.6 CS(=O)CCC(=O)O Z667974346 [0,0,0,0,0,0|2,0,0]=2 19 B7R0.6 N=C(N)NCC(=O)O Z586248684 [0,0,0,0,0,0|2,0,0]=2 20 B7R0.6 N=C(N)SCC(=O)O Z2944342055 [0,0,0,0,0,0|3,0,0]=3 21 B7R0.6 NC(=O)C#CC(=O)N Z1203578096 [0,0,0,0,0,0|3,0,1]=4 22 B7R0.6 NC(=O)NCC(=O)O Z57009586 [0,0,0,0,0,0|1,0,0]=1 23 B7R0.6 O=C(O)/C=C/C(=O)O Z57127460 [0,0,0,0,0,0|2,0,1]=3 24 B7R0.6 O=C(O)CCC(=O)O Z57127453 [0,0,0,0,0,0|2,0,0]=2 25 B7R0.6 O=C(O)CN[N+](=O)[O-] Z1198158238 [0,0,0,0,0,0|2,0,0]=2 26 B6R0.4 C#CCCC(=O)O Z295890062 [1,0,0,0,0,0|1,0,2]=4 27 B6R0.4 C#CCNC(=O)C Z220957448 [1,0,0,0,0,0|1,0,1]=3 28 B6R0.4 C#CCNC(=O)N Z198194920 [1,0,0,0,0,0|2,0,1]=4 29 B6R0.4 C=CCCC(=O)C Z406376894 [1,0,0,0,0,0|2,0,0]=3 30 B6R0.4 C=CCCC(=O)O Z995028722 [1,0,0,0,0,0|1,0,1]=3 31 B6R0.4 C=CCNC(=O)C Z32064466 [1,0,0,0,0,0|1,0,0]=2 32 B6R0.4 C=CCNC(=O)N Z56904662 [1,0,0,0,0,0|2,0,0]=3 33 B6R0.4 C=CCNC(=S)N Z56911918 [1,0,0,0,0,0|2,1,0]=4 34 B6R0.4 C=CCNC(C)C Z607822478 [1,0,0,0,0,0|2,0,1]=4 35 B6R0.4 CC(=O)CCC#N Z1251352415 [1,0,0,0,0,0|2,0,1]=4 36 B6R0.4 CC(=O)NCCCl Z57983106 [1,0,0,0,0,0|1,0,1]=3 37 B6R0.4 CC(=O)OCCN Z1973465551 [1,0,0,0,0,0|2,0,1]=4 38 B6R0.4 CC(C)NCCO Z137800940 [1,0,0,0,0,0|1,0,2]=4 39 B6R0.4 CC/C=C/C(=O)O Z2311573931 [1,0,0,0,0,0|1,0,2]=4 40 B6R0.4 CCC#CC(=O)O Z1205493735 [1,0,0,0,0,0|1,0,2]=4 41 B6R0.4 CCCCC(=O)N Z104476278 [1,0,0,0,0,0|2,0,1]=4 42 B6R0.4 CCCCC(=O)O Z104473312 [1,0,0,0,0,0|1,0,1]=3 43 B6R0.4 CCCNC(=O)C Z33030314 [1,0,0,0,0,0|1,0,1]=3 44 B6R0.4 CCNCC(=O)N Z1459435506 [1,0,0,0,0,0|1,0,1]=3 45 B6R0.4 CCNCC(=O)O Z744593094 [1,0,0,0,0,0|0,0,1]=2 46 B6R0.4 CCNCC(C)O Z138692768 [1,0,0,0,0,0|1,0,2]=4 47 B6R0.4 CCOCC(=O)O Z104495232 [1,0,0,0,0,0|1,0,1]=3 48 B6R0.4 CNCCC(=O)C Z1536943318 [1,0,0,0,0,0|3,0,0]=4 49 B6R0.4 COCCC(=O)C Z362119682 [1,0,0,0,0,0|3,0,0]=4 50 B6R0.4 COCCC(=O)N Z394696458 [1,0,0,0,0,0|3,0,0]=4 51 B6R0.4 COCCC(=O)O Z285184634 [1,0,0,0,0,0|2,0,0]=3 52 B6R0.4 CS/C=C/C(=O)O Z1868430572 [1,0,0,0,0,0|2,0,1]=4 53 B6R0.4 CSCCC(=O)O Z54719251 [1,0,0,0,0,0|2,0,0]=3 54 B6R0.4 N#CCNC(=O)N Z600498544 [1,0,0,0,0,0|2,0,1]=4 55 B6R0.4 N=C(N)NCCO Z911465228 [1,0,0,0,0,0|2,0,1]=4 56 B6R0.4 NC(=O)CCCO Z1203578394 [1,0,0,0,0,0|2,0,1]=4 57 B6R0.4 NC(=O)NCCF Z1203582184 [1,0,0,0,0,0|2,0,1]=4 58 B6R0.4 NC(=O)OCCO Z1198158440 [1,0,0,0,0,0|2,0,1]=4 59 B6R0.4 NCCCC(=O)O Z104475620 [1,0,0,0,0,0|2,0,1]=4 60 B6R0.4 NCCNC(=O)N Z1268152381 [1,0,0,0,0,0|2,0,1]=4 61 B6R0.4 O=C(O)CCCS Z147642510 [1,0,0,0,0,0|1,1,1]=4 62 B8R0.9 CC(=O)NNC(=O)CCl Z56347435 [0,1,0,0,0,0|2,0,0]=3 63 B8R0.9 CC(C)CCC(=O)NO Z59183904 [0,1,0,0,0,0|2,0,1]=4 64 B8R0.9 CC(C)CNC(=O)CCl Z56887734 [0,1,0,0,0,0|2,0,1]=4 65 B8R0.9 CC(C)CNC(=O)CN Z1262246246 [0,1,0,0,0,0|2,0,1]=4 66 B8R0.9 CC(CN)CCC(=O)O Z1739254655 [0,1,0,0,0,0|2,0,1]=4 67 B8R0.9 CCC(=O)CCC(=O)O Z838955680 [0,1,0,0,0,0|1,0,0]=2 68 B8R0.9 CCC(=O)NC=C(Cl)Cl Z57906704 [0,1,0,0,0,0|2,0,1]=4 69 B8R0.9 CCC(=O)NCC(=O)O Z85886715 [0,1,0,0,0,0|0,0,0]=1 70 B8R0.9 CCC(C)CCC(=O)O Z955111774 [0,1,0,0,0,0|2,0,1]=4 71 B8R0.9 CCC(C)NCC(=O)O Z425484950 [0,1,0,0,0,0|1,0,1]=3 72 B8R0.9 CCC(C)OCC(=O)O Z839103364 [0,1,0,0,0,0|2,0,1]=4 73 B8R0.9 CCN(C)CCC(=O)O Z1259335747 [0,1,0,0,0,0|3,0,0]=4 74 B8R0.9 CNC(=O)CCC(=O)O Z429593572 [0,1,0,0,0,0|1,0,0]=2 75 B8R0.9 CNC(=O)CNC(=O)C Z32016377 [0,1,0,0,0,0|1,0,0]=2 76 B8R0.9 CNC(=O)NCC(=O)O Z223126780 [0,1,0,0,0,0|0,0,0]=1 77 B8R0.9 CNC(=S)NNC(=O)C Z32335546 [0,1,0,0,0,0|2,1,0]=4 78 B8R0.9 COC(=O)/C=C/C(=O)O Z2315585555 [0,1,0,0,0,0|1,0,1]=3 79 B8R0.9 COC(=O)CCC(=O)O Z57663583 [0,1,0,0,0,0|1,0,0]=2 80 B8R0.9 COC(=O)NCC(=O)O Z111492620 [0,1,0,0,0,0|0,0,0]=1 81 B8R0.9 COC(C)CCC(=O)O Z963595334 [0,1,0,0,0,0|1,0,2]=4 82 B8R0.9 CSC(C)CCC(=O)O Z963595804 [0,1,0,0,0,0|1,1,1]=4 83 B8R0.9 NCC(=O)CCC(=O)O Z1741972992 [0,1,0,0,0,0|1,0,0]=2 84 B8R0.9 NCC(=O)NCC(=O)O Z56896934 [0,1,0,0,0,0|0,0,0]=1 85 B8R0.9 NCC(N)CCC(=O)O Z1259335825 [0,1,0,0,0,0|2,0,1]=4 86 B8R0.23 C/C(=C\C(=O)O)/C(=O)O Z104476308 [0,1,0,0,0,0|2,0,1]=4 87 B8R0.23 C=C(C)CC(N)C(=O)O Z317024962 [0,1,0,0,0,0|2,0,0]=3 88 B8R0.23 C=C(CC(=O)O)C(=O)O Z57127539 [0,1,0,0,0,0|2,0,0]=3 89 B8R0.23 C=C(Cl)CC(N)C(=O)O Z2689845474 [0,1,0,0,0,0|2,0,1]=4 90 B8R0.23 CC(=O)N(C)CC(=O)O Z85895184 [0,1,0,0,0,0|0,0,0]=1 91 B8R0.23 CC(=O)NC(C)C(=O)O Z104483794 [0,1,0,0,0,0|0,0,0]=1 92 B8R0.23 CC(=O)N[C@@H](C)C(=O)O Z98655371 [0,1,0,0,0,0|0,0,0]=1 93 B8R0.23 CC(=O)N[C@H](C)C(=O)O Z829930658 [0,1,0,0,0,0|0,0,0]=1 94 B8R0.23 CC(C)C(C)CC(=O)O Z234897253 [0,1,0,0,0,0|2,0,1]=4 95 B8R0.23 CC(C)C(N)CC(=O)O Z975823290 [0,1,0,0,0,0|2,0,1]=4 96 B8R0.23 CC(C)CC(C)C(=O)O Z756390494 [0,1,0,0,0,0|2,0,1]=4 97 B8R0.23 CC(C)CC(N)C(=O)O Z57127546 [0,1,0,0,0,0|2,0,1]=4 98 B8R0.23 CC(C)C[C@@H](N)C(=O)O Z850973972 [0,1,0,0,0,0|2,0,1]=4 99 B8R0.23 CC(C)C[C@H](N)C(=O)O Z756437526 [0,1,0,0,0,0|2,0,1]=4 100 B8R0.23 CC(C)N(C)CC(=O)O Z763366300 [0,1,0,0,0,0|1,0,1]=3 101 B8R0.23 CC(C)NC(C)C(=O)O Z449368966 [0,1,0,0,0,0|1,0,1]=3 102 B8R0.23 CC(C)SC(C)C(=O)O Z214845364 [0,1,0,0,0,0|2,0,1]=4 103 B8R0.23 CC(CC(=O)N)C(=O)O Z1203581899 [0,1,0,0,0,0|2,0,0]=3 104 B8R0.23 CC(CC(=O)O)C(=O)N Z1203579878 [0,1,0,0,0,0|2,0,0]=3 105 B8R0.23 CC(CC(=O)O)N(C)C Z431539982 [0,1,0,0,0,0|3,0,0]=4 106 B8R0.23 CC(CN(C)C)C(=O)O Z2106602539 [0,1,0,0,0,0|3,0,0]=4 107 B8R0.23 CC(CS(=O)C)C(=O)O Z802572188 [0,1,0,0,0,0|2,0,0]=3 108 B8R0.23 CC(N)CC(C)C(=O)O Z5272192378 [0,1,0,0,0,0|2,0,1]=4 109 B8R0.23 CC(NC(=O)N)C(=O)O Z56858169 [0,1,0,0,0,0|1,0,0]=2 110 B8R0.23 CC(O)C(C)NC(=O)N Z1203589561 [0,1,0,0,0,0|2,0,1]=4 111 B8R0.23 CN(C)C(=O)CC(=O)O Z963467438 [0,1,0,0,0,0|3,0,0]=4 112 B8R0.23 CN(C)CC(O)C(=O)O Z1205494800 [0,1,0,0,0,0|3,0,0]=4 113 B8R0.23 CN(CC(=O)O)C(=N)N Z1203577925 [0,1,0,0,0,0|2,0,0]=3 114 B8R0.23 CN(CC(=O)O)C(=O)N Z126513734 [0,1,0,0,0,0|1,0,0]=2 115 B8R0.23 NC(=O)CC(N)C(=O)O Z104481196 [0,1,0,0,0,0|2,0,0]=3 116 B8R0.23 NC(=O)C[C@@H](N)C(=O)O Z1147451758 [0,1,0,0,0,0|2,0,0]=3 117 B8R0.23 NC(=O)C[C@H](N)C(=O)O Z1066276474 [0,1,0,0,0,0|2,0,0]=3 118 B8R0.23 NC(=O)[C@@H](N)CC(=O)O Z1198149443 [0,1,0,0,0,0|2,0,0]=3 119 B8R0.23 NC(CC(=O)O)C(=O)O Z104474760 [0,1,0,0,0,0|2,0,0]=3 120 B8R0.23 N[C@@H](CC(=O)O)C(=O)O Z995084132 [0,1,0,0,0,0|2,0,0]=3 121 B8R0.23 N[C@H](CC(=O)O)C(=O)O Z1079451886 [0,1,0,0,0,0|2,0,0]=3 122 B8R0.23 O=C(O)/C=C(\I)/C(=O)O Z540727104 [0,1,0,0,0,0|2,0,1]=4 123 B8R0.23 O=C(O)CC(=O)C(=O)O Z271128590 [0,1,0,0,0,0|2,0,0]=3 124 B8R0.23 O=C(O)CC(O)C(=O)O Z104473230 [0,1,0,0,0,0|2,0,0]=3 125 B8R0.23 O=C(O)CC(S)C(=O)O Z104478826 [0,1,0,0,0,0|2,0,0]=3 126 B8R0.23 O=C(O)C[C@@H](O)C(=O)O Z1205493568 [0,1,0,0,0,0|2,0,0]=3 127 B8R0.23 O=C(O)C[C@H](O)C(=O)O Z1201618618 [0,1,0,0,0,0|2,0,0]=3 128 B8R0.29 CC(=O)CCS(=O)(=O)C Z992965806 [0,1,0,0,0,0|2,0,1]=4 129 B8R0.29 CC(=O)NCC(F)(F)F Z33476090 [0,1,0,0,0,0|2,0,1]=4 130 B8R0.29 CC(C)(C)CCC(=O)O Z819990896 [0,1,0,0,0,0|2,0,1]=4 131 B8R0.29 CC(C)(C)NCC(=O)N Z104690680 [0,1,0,0,0,0|2,0,1]=4 132 B8R0.29 CC(C)(C)OCC(=O)O Z362795372 [0,1,0,0,0,0|2,0,1]=4 133 B8R0.29 CC(C)(C)SCC(=O)O Z66636002 [0,1,0,0,0,0|2,0,1]=4 134 B8R0.29 CC(C)(N)CCC(=O)O Z1259041013 [0,1,0,0,0,0|2,0,1]=4 135 B8R0.29 CC(F)(F)CCC(=O)O Z316121454 [0,1,0,0,0,0|2,0,1]=4 136 B8R0.29 CC(O)CNS(=O)(=O)C Z425750942 [0,1,0,0,0,0|2,0,1]=4 137 B8R0.29 CS(=O)(=O)/C=C/C(=O)O Z1868430518 [0,1,0,0,0,0|2,0,1]=4 138 B8R0.29 CS(=O)(=O)CCC(=O)O Z295403530 [0,1,0,0,0,0|2,0,0]=3 139 B8R0.29 CS(=O)(=O)NCC(=O)[O-] Z336481574 [0,1,0,0,0,0|1,0,1]=3 140 B8R0.29 NS(=O)(=O)CCC(=O)O Z327222556 [0,1,0,0,0,0|3,0,0]=4 141 B8R0.29 NS(=O)(=O)NCC(=O)O Z295879318 [0,1,0,0,0,0|2,0,0]=3 142 B8R0.29 O=C(O)CCS(=O)(=O)[O-] Z2301438443 [0,1,0,0,0,0|3,0,0]=4 143 B8R1.3 CC1=NNC(=O)CC1 Z49527484 [0,0,0,1,0,0|3,0,0]=4 144 B8R1.3 CC1CCC(=O)NC1 Z969194082 [0,0,0,1,0,0|2,0,1]=4 145 B8R1.3 NC1CCC(=O)NC1 Z992717028 [0,0,0,1,0,0|2,0,1]=4 146 B8R1.3 O=C1C=CC(=O)NN1 Z57032544 [0,0,0,1,0,0|2,0,1]=4 147 B8R1.3 O=C1CCC(=O)CC1 Z877626718 [0,0,0,1,0,0|2,0,0]=3 148 B8R1.3 O=C1CCC(=O)NC1 Z1198221828 [0,0,0,1,0,0|1,0,0]=2 149 B8R1.3 O=C1CCS(=O)CC1 Z826531086 [0,0,0,1,0,0|3,0,0]=4 150 B8R1.3 O=C1CNC(=O)CN1 Z56854487 [0,0,0,1,0,0|1,0,0]=2 151 B8R1.3 O=C1COC(=O)CO1 Z1201618919 [0,0,0,1,0,0|1,0,0]=2 152 B8R1.3 O=C1NCC(CN1)O Z1198163621 [0,0,0,1,0,0|2,0,1]=4 153 B8R1.23 CC(=O)N1CC(C1)N Z1154674340 [0,0,0,1,0,0|2,0,1]=4 154 B8R1.23 CC(C)C1CC(=O)N1 Z1198168175 [0,0,0,1,0,0|2,0,1]=4 155 B8R1.23 CC1CC(C1)C(=O)O Z1198158393 [0,0,0,1,0,0|2,0,1]=4 156 B8R1.23 CN1CC(C1)C(=O)O Z1198330195 [0,0,0,1,0,0|3,0,0]=4 157 B8R1.23 NC(=O)C1CC(=O)C1 Z1486002682 [0,0,0,1,0,0|2,0,0]=3 158 B8R1.23 NC(=O)N1CC(C1)O Z1090111906 [0,0,0,1,0,0|2,0,1]=4 159 B8R1.23 N[C@H]1C[C@H](C1)C(=O)O Z360056576 [0,0,0,1,0,0|2,0,1]=4 160 B8R1.23 O=C1CC(C1)C(=O)O Z235344247 [0,0,0,1,0,0|1,0,0]=2 161 B8R1.35 NC(=O)CNC1CC1 Z104875198 [0,0,0,1,0,0|2,0,1]=4 162 B8R1.35 O=C(O)CNC1CC1 Z432066928 [0,0,0,1,0,0|1,0,1]=3 163 B8R1.51 CC1(CCC(=O)O1)C Z854234982 [0,0,0,1,0,0|2,0,1]=4 164 B8R1.77 CC1(CC1C(=O)O)C Z979743336 [0,0,0,1,0,0|2,0,1]=4 165 B6R0.2 C/C(=C/C(=O)O)/I Z1508917269 [0,0,0,0,1,0|1,0,1]=3 166 B6R0.2 C=C(C)CC(=O)O Z295890066 [0,0,0,0,1,0|1,0,0]=2 167 B6R0.2 CC(=CC(=O)N)C Z33546934 [0,0,0,0,1,0|2,0,1]=4 168 B6R0.2 CC(=CC(=O)O)C Z104480144 [0,0,0,0,1,0|1,0,1]=3 169 B6R0.2 CC(=O)/C=C(/C)\N Z56858245 [0,0,0,0,1,0|2,0,1]=4 170 B6R0.2 CC(=O)CC(C)N Z57329385 [0,0,0,0,1,0|2,0,1]=4 171 B6R0.2 CC(=O)NC(=N)N Z1203578060 [0,0,0,0,1,0|2,0,0]=3 172 B6R0.2 CC(=O)NC(=O)N Z104476284 [0,0,0,0,1,0|1,0,0]=2 173 B6R0.2 CC(C)CC(=O)N Z33546511 [0,0,0,0,1,0|2,0,1]=4 174 B6R0.2 CC(C)CC(=O)O Z104474910 [0,0,0,0,1,0|1,0,1]=3 175 B6R0.2 CC(C)NC(=O)N Z56887677 [0,0,0,0,1,0|2,0,1]=4 176 B6R0.2 CC(N)CC(=O)N Z594220690 [0,0,0,0,1,0|2,0,1]=4 177 B6R0.2 CC(N)CC(=O)O Z147647144 [0,0,0,0,1,0|1,0,1]=3 178 B6R0.2 CN(C)CC(=O)N Z54750057 [0,0,0,0,1,0|3,0,0]=4 179 B6R0.2 CN(C)CC(=O)O Z235580496 [0,0,0,0,1,0|2,0,0]=3 180 B6R0.2 CS(=O)CC(=O)N Z1203581973 [0,0,0,0,1,0|2,0,0]=3 181 B6R0.2 C[C@H](N)CC(=O)O Z1741969208 [0,0,0,0,1,0|1,0,1]=3 182 B6R0.2 N=C(N)CC(=O)N Z104480060 [0,0,0,0,1,0|3,0,0]=4 183 B6R0.2 NC(=O)CC(=O)N Z104473780 [0,0,0,0,1,0|2,0,0]=3 184 B6R0.2 NC(=O)CC(=O)O Z963467736 [0,0,0,0,1,0|1,0,0]=2 185 B6R0.2 NC(=O)NC(=O)N Z57206006 [0,0,0,0,1,0|2,0,0]=3 186 B6R0.2 O=C(O)C=C(Br)Br Z1416198234 [0,0,0,0,1,0|2,0,1]=4 187 B6R0.2 O=C(O)C=C(Cl)Cl Z1205493743 [0,0,0,0,1,0|2,0,1]=4 188 B6R0.2 O=C(O)CC(=O)O Z57965450 [0,0,0,0,1,0|1,0,0]=2 189 B8R0.28 CC(=CCCC(=O)O)C Z1198162635 [0,0,0,0,0,1|2,0,0]=3 190 B8R0.28 CC(=O)CCCC(=O)O Z147652222 [0,0,0,0,0,1|1,0,0]=2 191 B8R0.28 CC(=O)CSCC(=O)[O-] Z1359429555 [0,0,0,0,0,1|1,0,1]=3 192 B8R0.28 CC(=O)NCCC(=O)O Z56886421 [0,0,0,0,0,1|0,0,0]=1 193 B8R0.28 CC(=O)OCCC(=O)O Z216124300 [0,0,0,0,0,1|1,0,0]=2 194 B8R0.28 CC(C)CCCC(=O)O Z426022098 [0,0,0,0,0,1|2,0,1]=4 195 B8R0.28 CC(C)CNCC(=O)N Z234894923 [0,0,0,0,0,1|2,0,1]=4 196 B8R0.28 CC(C)CNCC(=O)O Z1259273209 [0,0,0,0,0,1|1,0,1]=3 197 B8R0.28 CC(C)CSCC(=O)O Z96112845 [0,0,0,0,0,1|2,0,1]=4 198 B8R0.28 CC(C)NCCC(=O)O Z235348215 [0,0,0,0,0,1|1,0,1]=3 199 B8R0.28 CC(C)OCCC(=O)O Z316259248 [0,0,0,0,0,1|2,0,1]=4 200 B8R0.28 CC(N)CCCC(=O)O Z1551469174 [0,0,0,0,0,1|2,0,1]=4 201 B8R0.28 CC(N)COCC(=O)O Z3789755599 [0,0,0,0,0,1|2,0,1]=4 202 B8R0.28 CC(O)CNCC(=O)[O-] Z3690977946 [0,0,0,0,0,1|0,0,3]=4 203 B8R0.28 N=C(N)NCCC(=O)O Z959165114 [0,0,0,0,0,1|2,0,0]=3 204 B8R0.28 NC(=O)CCCC(=O)O Z336080698 [0,0,0,0,0,1|2,0,0]=3 205 B8R0.28 NC(=O)CNCC(=O)N Z162774608 [0,0,0,0,0,1|2,0,0]=3 206 B8R0.28 NC(=O)CNCC(=O)O Z4658099947 [0,0,0,0,0,1|1,0,0]=2 207 B8R0.28 NC(=O)CSCC(=O)O Z19691778 [0,0,0,0,0,1|2,0,0]=3 208 B8R0.28 NC(=O)NCCC(=O)O Z56347556 [0,0,0,0,0,1|1,0,0]=2 209 B8R0.28 O=C(O)CCCC(=O)O Z57127454 [0,0,0,0,0,1|2,0,0]=3 210 B8R0.28 O=C(O)CNCC(=O)O Z104476528 [0,0,0,0,0,1|1,0,0]=2 211 B8R0.28 O=C(O)COCC(=O)O Z57965384 [0,0,0,0,0,1|2,0,0]=3 212 B8R0.28 O=C(O)CSCC(=O)O Z104478584 [0,0,0,0,0,1|2,0,0]=3 213 B5R0.1 C#CCC(=O)O Z295890060 [2,0,0,0,0,0|0,0,2]=4 214 B5R0.1 C/C=C/C(=O)O Z104476026 [2,0,0,0,0,0|0,0,1]=3 215 B5R0.1 CC(=O)CCO Z906206900 [2,0,0,0,0,0|0,0,1]=3 216 B5R0.1 CC(C)NC=O Z1201617634 [2,0,0,0,0,0|1,0,1]=4 217 B5R0.1 CCCC(=O)N Z33546461 [2,0,0,0,0,0|1,0,1]=4 218 B5R0.1 CCCC(=O)O Z104495380 [2,0,0,0,0,0|0,0,1]=3 219 B5R0.1 CNCC(=O)N Z415678308 [2,0,0,0,0,0|1,0,0]=3 220 B5R0.1 CNCC(=O)O Z104480276 [2,0,0,0,0,0|0,0,0]=2 221 B5R0.1 CNCC(C)O Z138692700 [2,0,0,0,0,0|1,0,1]=4 222 B5R0.1 COCC(=O)N Z33546778 [2,0,0,0,0,0|2,0,0]=4 223 B5R0.1 COCC(=O)O Z104477404 [2,0,0,0,0,0|1,0,0]=3 224 B5R0.1 CSCC(=O)N Z33545668 [2,0,0,0,0,0|2,0,0]=4 225 B5R0.1 N#CCC(=O)O Z104476112 [2,0,0,0,0,0|1,0,1]=4 226 B5R0.1 N=C(N)NC=O Z1203578554 [2,0,0,0,0,0|2,0,0]=4 227 B5R0.1 NC(=O)CCO Z431951940 [2,0,0,0,0,0|1,0,1]=4 228 B5R0.1 NCCC(=O)O Z57127544 [2,0,0,0,0,0|1,0,1]=4 229 B5R0.1 NOCC(=O)O Z90662171 [2,0,0,0,0,0|2,0,0]=4 230 B5R0.1 O=C(O)/C=C/I Z2327124440 [2,0,0,0,0,0|1,0,1]=4 231 B5R0.1 O=C(O)CCCl Z203045320 [2,0,0,0,0,0|1,0,1]=4 232 B5R0.1 O=C(O)CCS Z104474322 [2,0,0,0,0,0|0,1,1]=4 233 B5R0.1 O=C(O)CNO Z1205493750 [2,0,0,0,0,0|0,0,1]=3 234 B5R0.2 C=CCNCC Z2044769224 [2,0,0,0,0,0|1,0,1]=4 235 B5R0.2 CCCCC=O Z104472992 [2,0,0,0,0,0|1,0,1]=4 236 B5R0.2 CCNCCO Z1258992395 [2,0,0,0,0,0|0,0,2]=4 237 B7R0.2 CCC(C)CC(=O)O Z352782882 [1,1,0,0,0,0|1,0,1]=4 238 B7R0.2 CCC(N)CC(=O)O Z1708090940 [1,1,0,0,0,0|1,0,1]=4 239 B7R0.2 CCN(C)CC(=O)O Z1459897022 [1,1,0,0,0,0|0,0,1]=3 240 B7R0.2 CN(CC(=O)O)N=O Z1198151307 [1,1,0,0,0,0|1,0,0]=3 241 B7R0.2 CNC(=O)CC(=O)O Z963467722 [1,1,0,0,0,0|2,0,0]=4 242 B7R0.2 COC(C)CC(=O)O Z431536426 [1,1,0,0,0,0|2,0,0]=4 243 B7R0.3 C#CCNC(=O)CC Z220957516 [1,1,0,0,0,0|1,0,1]=4 244 B7R0.3 C#CCNC(=O)CCl Z147651658 [1,1,0,0,0,0|1,0,1]=4 245 B7R0.3 C#CCNC(=O)CN Z1262250790 [1,1,0,0,0,0|1,0,1]=4 246 B7R0.3 C#CCNC(=O)NC Z177091744 [1,1,0,0,0,0|1,0,1]=4 247 B7R0.3 C=CCNC(=O)CCl Z56899047 [1,1,0,0,0,0|1,0,0]=3 248 B7R0.3 CCC(=O)NCCN Z1455674775 [1,1,0,0,0,0|1,0,1]=4 249 B7R0.3 CCCNC(=O)CC Z33030426 [1,1,0,0,0,0|1,0,1]=4 250 B7R0.3 CCNCC(=O)NC Z55849445 [1,1,0,0,0,0|1,0,1]=4 251 B7R0.3 CCNCC(=O)OC Z138464962 [1,1,0,0,0,0|0,0,1]=3 252 B7R0.3 CNC(=O)NCCO Z177090556 [1,1,0,0,0,0|0,0,1]=3 253 B7R0.3 CNC(=O)OCCO Z1198150357 [1,1,0,0,0,0|1,0,1]=4 254 B7R0.3 CNCCC(=O)OC Z140562916 [1,1,0,0,0,0|2,0,0]=4 255 B7R0.3 COC(=O)NCCN Z2237317343 [1,1,0,0,0,0|1,0,1]=4 256 B7R0.3 N#CCNC(=O)CCl Z258588590 [1,1,0,0,0,0|1,0,1]=4 257 B7R0.3 NCC(=O)NCCO Z401366912 [1,1,0,0,0,0|0,0,1]=3 258 B7R0.3 O=C(CO)NCCO Z1203732626 [1,1,0,0,0,0|0,0,1]=3 259 B7R0.4 C#CCCNC(=O)C Z1188389866 [1,1,0,0,0,0|1,0,1]=4 260 B7R0.4 C#CCNCC(=O)O Z2513337624 [1,1,0,0,0,0|0,0,2]=4 261 B7R0.4 C/C=C/C=C/C(=O)O Z57127888 [1,1,0,0,0,0|1,0,1]=4 262 B7R0.4 C=CCCCC(=O)O Z1205493561 [1,1,0,0,0,0|1,0,1]=4 263 B7R0.4 C=CCNCC(=O)O Z803145546 [1,1,0,0,0,0|0,0,1]=3 264 B7R0.4 C=CCOCC(=O)O Z362807794 [1,1,0,0,0,0|1,0,1]=4 265 B7R0.4 C=CCSCC(=O)O Z149151274 [1,1,0,0,0,0|1,0,1]=4 266 B7R0.4 CC#CCCC(=O)O Z1205493674 [1,1,0,0,0,0|1,0,1]=4 267 B7R0.4 CC(=O)NCCCN Z295405102 [1,1,0,0,0,0|1,0,1]=4 268 B7R0.4 CC(=O)NCCCO Z353570744 [1,1,0,0,0,0|0,0,1]=3 269 B7R0.4 CCCCCC(=O)O Z104503532 [1,1,0,0,0,0|1,0,1]=4 270 B7R0.4 CCCNCC(=O)N Z2211231296 [1,1,0,0,0,0|1,0,1]=4 271 B7R0.4 CCCNCC(=O)O Z744582718 [1,1,0,0,0,0|0,0,1]=3 272 B7R0.4 CCCOCC(=O)O Z406677750 [1,1,0,0,0,0|1,0,1]=4 273 B7R0.4 CCCSCC(=O)O Z228425458 [1,1,0,0,0,0|1,0,1]=4 274 B7R0.4 CCNCCC(=O)N Z2681234913 [1,1,0,0,0,0|1,0,1]=4 275 B7R0.4 CCNCCC(=O)O Z1869802098 [1,1,0,0,0,0|0,0,1]=3 276 B7R0.4 CCOCCC(=O)O Z316258938 [1,1,0,0,0,0|1,0,1]=4 277 B7R0.4 CCSCCC(=O)O Z197206046 [1,1,0,0,0,0|1,0,1]=4 278 B7R0.4 CNCCCC(=O)O Z57043473 [1,1,0,0,0,0|1,0,1]=4 279 B7R0.4 CNCCNC(=O)C Z1456777974 [1,1,0,0,0,0|1,0,1]=4 280 B7R0.4 COCCCC(=O)C Z406376722 [1,1,0,0,0,0|1,0,1]=4 281 B7R0.4 COCCCC(=O)O Z316258912 [1,1,0,0,0,0|1,0,1]=4 282 B7R0.4 COCCNC(=O)N Z56904572 [1,1,0,0,0,0|1,0,1]=4 283 B7R0.4 CSCCCC(=O)O Z54602911 [1,1,0,0,0,0|1,0,1]=4 284 B7R0.4 NC(=O)NCCCO Z198194722 [1,1,0,0,0,0|1,0,1]=4 285 B7R0.4 NCCCCC(=O)O Z271111992 [1,1,0,0,0,0|1,0,1]=4 286 B7R0.4 NCCNCC(=O)O Z2692249907 [1,1,0,0,0,0|0,0,1]=3 287 B7R0.4 NCCOCC(=O)O Z1650039500 [1,1,0,0,0,0|1,0,1]=4 288 B7R0.4 NCCSCC(=O)O Z1381287295 [1,1,0,0,0,0|1,0,1]=4 289 B7R0.4 O=C(O)CCCCBr Z104479696 [1,1,0,0,0,0|1,0,1]=4 290 B7R0.4 O=C(O)CCCCS Z808230828 [1,1,0,0,0,0|1,0,1]=4 291 B7R0.4 O=C(O)CNCCO Z425411352 [1,1,0,0,0,0|0,0,1]=3 292 B7R0.5 C/C=C/C(O)C(=O)O Z2515207189 [1,1,0,0,0,0|1,0,0]=3 293 B7R0.5 C=CCC(N)C(=O)O Z317024964 [1,1,0,0,0,0|1,0,1]=4 294 B7R0.5 C=CC[C@@H](N)C(=O)O Z1374884973 [1,1,0,0,0,0|1,0,1]=4 295 B7R0.5 CC(NC=O)C(=O)O Z56757230 [1,1,0,0,0,0|0,0,0]=2 296 B7R0.5 CCCC(C)C(=O)O Z104477112 [1,1,0,0,0,0|1,0,1]=4 297 B7R0.5 CCCC(N)C(=O)O Z317024724 [1,1,0,0,0,0|1,0,1]=4 298 B7R0.5 CCC[C@@H](N)C(=O)O Z763365012 [1,1,0,0,0,0|1,0,1]=4 299 B7R0.5 CCC[C@H](N)C(=O)O Z1033300662 [1,1,0,0,0,0|1,0,1]=4 300 B7R0.5 CCNC(C)C(=O)O Z3181996310 [1,1,0,0,0,0|0,0,1]=3 301 B7R0.5 CCOC(C)C(=O)O Z316258934 [1,1,0,0,0,0|1,0,1]=4 302 B7R0.5 CNCC(C)C(=O)O Z1270387301 [1,1,0,0,0,0|2,0,0]=4 303 B7R0.5 COCC(C)C(=O)O Z431541094 [1,1,0,0,0,0|2,0,0]=4 304 B7R0.5 COCC(N)C(=O)O Z1613478163 [1,1,0,0,0,0|2,0,0]=4 305 B7R0.5 CSCC(C)C(=O)O Z732206684 [1,1,0,0,0,0|2,0,0]=4 306 B7R0.5 CSCC(N)C(=O)O Z317025996 [1,1,0,0,0,0|2,0,0]=4 307 B7R0.8 CS(=O)(=O)NCCO Z57801016 [1,1,0,0,0,0|1,0,1]=4 308 B7R0.9 CC(C)(Br)CC(=O)O Z1262512457 [0,1,0,0,1,0|1,0,1]=4 309 B7R0.9 CC(C)(C)CC(=O)O Z104478420 [0,1,0,0,1,0|1,0,1]=4 310 B7R0.9 CC(C)(N)CC(=O)O Z1255523279 [0,1,0,0,1,0|1,0,1]=4 311 B7R0.9 CC(C)(O)CC(=O)O Z982131798 [0,1,0,0,1,0|0,0,2]=4 312 B7R0.9 CC(F)(F)CC(=O)O Z1205496030 [0,1,0,0,1,0|1,0,1]=4 313 B7R0.9 CP(=O)([O-])CC(=O)[O-] Z2939810747 [0,1,0,0,1,0|1,0,1]=4 314 B7R0.9 CS(=O)(=O)CC(=O)O Z295402410 [0,1,0,0,1,0|1,0,0]=3 315 B7R0.9 NS(=O)(=O)CC(=O)O Z331472332 [0,1,0,0,1,0|2,0,0]=4 316 B7R0.9 O=C(O)CP(=O)(O)O Z277558864 [0,1,0,0,1,0|2,0,0]=4 317 B7R0.16 CC(=C(F)C(=O)O)C Z1205494362 [0,1,0,0,1,0|1,0,1]=4 318 B7R0.16 CC(=O)C(C)C(=O)C Z56943775 [0,1,0,0,1,0|1,0,0]=3 319 B7R0.16 CC(=O)C(N)C(=O)C Z360059858 [0,1,0,0,1,0|1,0,0]=3 320 B7R0.16 CC(C(=O)N)C(=O)N Z1203578231 [0,1,0,0,1,0|2,0,0]=4 321 B7R0.16 CC(C(=O)O)C(=O)O Z787653408 [0,1,0,0,1,0|1,0,0]=3 322 B7R0.16 CC(C)C(Br)C(=O)O Z203888738 [0,1,0,0,1,0|1,0,1]=4 323 B7R0.16 CC(C)C(C)C(=O)O Z756391682 [0,1,0,0,1,0|1,0,1]=4 324 B7R0.16 CC(C)C(Cl)C(=O)O Z336080700 [0,1,0,0,1,0|1,0,1]=4 325 B7R0.16 CC(C)C(N)C(=O)O Z57127382 [0,1,0,0,1,0|1,0,1]=4 326 B7R0.16 CC(C)C(S)C(=O)O Z808230896 [0,1,0,0,1,0|1,0,1]=4 327 B7R0.16 CC(C)[C@@H](N)C(=O)O Z813018028 [0,1,0,0,1,0|1,0,1]=4 328 B7R0.16 CC(C)[C@H](N)C(=O)O Z756430564 [0,1,0,0,1,0|1,0,1]=4 329 B7R0.16 CC(N)C(C)C(=O)O Z1198162847 [0,1,0,0,1,0|1,0,1]=4 330 B7R0.16 CC(O)C(C)C(=O)O Z982137146 [0,1,0,0,1,0|0,0,2]=4 331 B7R0.16 C[C@@H](C(=O)O)N(C)C Z1350606494 [0,1,0,0,1,0|2,0,0]=4 332 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O Z1201618669 [0,1,0,0,1,0|0,0,2]=4 333 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O Z813019058 [0,1,0,0,1,0|0,0,2]=4 334 B7R0.16 C[C@H](C(=O)O)N(C)C Z1205493968 [0,1,0,0,1,0|2,0,0]=4 335 B7R0.16 C[C@H](O)[C@H](N)C(=O)O Z1162448524 [0,1,0,0,1,0|0,0,2]=4 336 B7R0.16 NC(=O)C(N)C(=O)N Z235333079 [0,1,0,0,1,0|2,0,0]=4 337 B7R0.16 O=C(O)C(O)C(=O)O Z90123595 [0,1,0,0,1,0|1,0,0]=3 338 B9R0.1 C=CC(=O)NCCC(=O)[O-] Z1474026249 [0,1,0,0,0,1|0,0,2]=4 339 B9R0.1 CCC(=O)NCCC(=O)O Z85914366 [0,1,0,0,0,1|0,0,0]=2 340 B9R0.1 CN(CCCC(=O)O)N=O Z1198155577 [0,1,0,0,0,1|2,0,0]=4 341 B9R0.1 CNC(=O)CCCC(=O)[O-] Z1625822283 [0,1,0,0,0,1|1,0,1]=4 342 B9R0.1 CNC(=O)NOCC(=O)N Z1578687710 [0,1,0,0,0,1|1,0,0]=3 343 B9R0.1 COC(=O)CCCC(=O)O Z203045008 [0,1,0,0,0,1|1,0,0]=3 344 B9R0.1 COC(=O)CCCS(=O)C Z802572168 [0,1,0,0,0,1|2,0,0]=4 345 B9R0.1 COC(=O)CCNC(C)C Z140567588 [0,1,0,0,0,1|1,0,1]=4 346 B9R0.1 COC(=O)CNCC(C)C Z235645558 [0,1,0,0,0,1|1,0,1]=4 347 B9R0.1 COC(=O)CSCC(=O)O Z65933549 [0,1,0,0,0,1|1,0,0]=3 348 B9R0.1 COC(=O)NCCC(=O)O Z192954732 [0,1,0,0,0,1|0,0,0]=2 349 B9R0.1 O=C(O)CCNC(=O)CO Z1203746027 [0,1,0,0,0,1|0,0,0]=2 350 B9R0.7 CC(=CCC(N)C(=O)O)C Z317024968 [0,1,0,0,0,1|2,0,0]=4 351 B9R0.7 CC(=O)CCC(N)C(=O)O Z1436472892 [0,1,0,0,0,1|1,0,0]=3 352 B9R0.7 CC(C)C(=O)NCC(=O)O Z85886685 [0,1,0,0,0,1|1,0,1]=4 353 B9R0.7 CC(S)C(=O)NCC(=O)O Z2681891170 [0,1,0,0,0,1|0,1,1]=4 354 B9R0.7 CS(=O)CC[C@H](N)C(=O)O Z1198149738 [0,1,0,0,0,1|2,0,0]=4 355 B9R0.7 NC(=O)CCC(N)C(=O)O Z104497332 [0,1,0,0,0,1|2,0,0]=4 356 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O Z1203578189 [0,1,0,0,0,1|2,0,0]=4 357 B9R0.7 NC(=O)CC[C@H](N)C(=O)O Z756440074 [0,1,0,0,0,1|2,0,0]=4 358 B9R0.7 NC(CCC(=O)O)C(=O)O Z57127545 [0,1,0,0,0,1|2,0,0]=4 359 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O Z756440052 [0,1,0,0,0,1|2,0,0]=4 360 B9R0.7 N[C@H](CCC(=O)O)C(=O)O Z1741982700 [0,1,0,0,0,1|2,0,0]=4 361 B9R0.7 O=C(O)CCC(=O)C(=O)O Z57127547 [0,1,0,0,0,1|2,0,0]=4 362 B9R0.53 C/C(=C\C(=O)O)/CC(=O)O Z1198157053 [0,1,0,0,0,1|2,0,0]=4 363 B9R0.53 CC(CC(=O)O)CC(=O)O Z1041180516 [0,1,0,0,0,1|2,0,0]=4 364 B9R0.53 CC(CC(=O)O)NC(=O)N Z398943198 [0,1,0,0,0,1|1,0,0]=3 365 B9R0.53 CN(CC(=O)O)CC(=O)O Z119894774 [0,1,0,0,0,1|1,0,0]=3 366 B9R0.53 O=C(O)CC(O)CC(=O)O Z1198167174 [0,1,0,0,0,1|2,0,0]=4 367 B9R0.56 CC(=O)NCCS(=O)(=O)N Z747542504 [0,1,0,0,0,1|1,0,1]=4 368 B9R0.56 CC(C)(C)CNCC(=O)O Z2526356733 [0,1,0,0,0,1|1,0,1]=4 369 B9R0.56 CC(C)(C)NCCC(=O)O Z235348197 [0,1,0,0,0,1|1,0,1]=4 370 B9R0.56 CS(=O)(=O)CCCC(=O)O Z732206736 [0,1,0,0,0,1|2,0,0]=4 371 B9R0.56 CS(=O)(=O)NCCC(=O)O Z45674355 [0,1,0,0,0,1|1,0,0]=3 372 B9R0.56 O=C(O)CNCP(=O)(O)O Z3225522739 [0,1,0,0,0,1|2,0,0]=4 373 B9R0.21 CC(C)(O)CNC(=O)CCl Z1258726508 [0,2,0,0,0,0|1,0,1]=4 374 B9R0.21 COC(=O)CNC(C)(C)C Z335284848 [0,2,0,0,0,0|1,0,1]=4 375 B9R0.23 C=CC(=O)N(C)CC(=O)O Z316091412 [0,2,0,0,0,0|0,0,1]=3 376 B9R0.23 COC(=O)C(=O)CC(=O)C Z111869226 [0,2,0,0,0,0|1,0,1]=4 377 B9R0.23 COC(=O)C(C)CC(=O)C Z838956118 [0,2,0,0,0,0|1,0,0]=3 378 B9R0.23 COC(=O)C(C)CC(=O)O Z1365493289 [0,2,0,0,0,0|1,0,0]=3 379 B9R0.23 COC(=O)N(C)CC(=O)O Z319610256 [0,2,0,0,0,0|0,0,0]=2 380 B9R0.24 CNC(=O)CNC(=O)CCl Z147651804 [0,2,0,0,0,0|1,0,0]=3 381 B9R0.24 COC(=O)/C=C/C(=O)OC Z49500377 [0,2,0,0,0,0|1,0,1]=4 382 B9R0.24 COC(=O)C#CC(=O)OC Z104473200 [0,2,0,0,0,0|1,0,1]=4 383 B9R0.24 COC(=O)CCC(=O)CN Z3015912776 [0,2,0,0,0,0|1,0,0]=3 384 B9R0.24 COC(=O)CNC(=O)CCl Z56867315 [0,2,0,0,0,0|0,0,0]=2 385 B9R0.42 C=C(CC(=O)OC)C(=O)O Z1201617378 [0,2,0,0,0,0|1,0,1]=4 386 B9R0.42 C=CC(=O)NC(O)C(=O)O Z1203731084 [0,2,0,0,0,0|0,0,1]=3 387 B9R0.42 CC(NC(=O)CCl)C(=O)O Z235363005 [0,2,0,0,0,0|0,0,0]=2 388 B9R0.42 CCC(=O)CC(N)C(=O)O Z1820077230 [0,2,0,0,0,0|1,0,0]=3 389 B9R0.42 CCC(=O)NC(C)C(=O)O Z239130514 [0,2,0,0,0,0|0,0,0]=2 390 B9R0.42 CNC(=O)CN(C)C(=O)C Z221000320 [0,2,0,0,0,0|1,0,0]=3 391 B9R0.42 CNC(=O)NC(C)C(=O)O Z223131756 [0,2,0,0,0,0|0,0,0]=2 392 B9R0.42 COC(=O)C[C@H](N)C(=O)O Z1079458540 [0,2,0,0,0,0|1,0,0]=3 393 B9R0.48 CCCC(=O)NCC(=O)O Z285193236 [0,2,0,0,0,0|0,0,0]=2 394 B9R0.48 CCNC(=O)CCC(=O)O Z90312637 [0,2,0,0,0,0|1,0,0]=3 395 B9R0.48 CCOC(=O)/C=C/C(=O)O Z2315575179 [0,2,0,0,0,0|1,0,1]=4 396 B9R0.48 CCOC(=O)CCC(=O)O Z56896764 [0,2,0,0,0,0|1,0,0]=3 397 B9R0.48 CCOC(=O)CNC(=O)C Z54529208 [0,2,0,0,0,0|0,0,0]=2 398 B9R0.48 CCOC(=O)CNC(C)C Z1741967075 [0,2,0,0,0,0|1,0,1]=4 399 B9R0.48 CCOC(=O)NCC(=O)O Z64434253 [0,2,0,0,0,0|0,0,0]=2 400 B9R0.48 COCC(C)NCC(=O)O Z1259273105 [0,2,0,0,0,0|0,0,2]=4 401 B9R0.48 NCCC(=O)NCC(=O)O Z1901071297 [0,2,0,0,0,0|0,0,0]=2 402 B9R0.64 CCS(=O)(=O)NCC(=O)O Z54814318 [0,2,0,0,0,0|1,0,0]=3 403 B9R0.64 CNS(=O)(=O)CCC(=O)O Z351064476 [0,2,0,0,0,0|2,0,0]=4 404 B9R0.64 CNS(=O)(=O)NCC(=O)O Z1721258711 [0,2,0,0,0,0|1,0,0]=3 405 B9R0.10 CN(CC(=O)O)S(=O)(=O)C Z45715515 [0,2,0,0,0,0|1,0,0]=3 406 B9R0.10 CN(CC(=O)O)S(=O)(=O)N Z295879342 [0,2,0,0,0,0|2,0,0]=4 407 B9R0.11 CC(=O)CC(C)(C)C(=O)O Z1205493714 [0,2,0,0,0,0|1,0,0]=3 408 B9R0.11 CC(=O)NC(C)(C)C(=O)O Z801820486 [0,2,0,0,0,0|0,0,0]=2 409 B9R0.11 CC(O)(CC(=O)O)C(=O)O Z1255442426 [0,2,0,0,0,0|2,0,0]=4 410 B9R0.39 CC(=O)NC(CO)C(=O)O Z239132792 [0,2,0,0,0,0|0,0,0]=2 411 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O Z1143441555 [0,2,0,0,0,0|0,0,0]=2 412 B9R0.39 CCC(CC(=O)O)C(=O)O Z1205493643 [0,2,0,0,0,0|2,0,0]=4 413 B9R0.39 CCC(NC(=O)N)C(=O)O Z90663559 [0,2,0,0,0,0|1,0,0]=3 414 B9R0.39 CCC(NC(C)C)C(=O)O Z2306604116 [0,2,0,0,0,0|1,0,1]=4 415 B9R0.39 N=C(N)NC(CS)C(=O)O Z1262518379 [0,2,0,0,0,0|2,0,0]=4 416 B9R0.39 NC(=O)NC(CO)C(=O)O Z57009601 [0,2,0,0,0,0|1,0,0]=3 417 B9R0.39 NCC(CC(=O)O)C(=O)O Z1532540523 [0,2,0,0,0,0|2,0,0]=4 418 B9R0.57 CC(CS(=O)(=O)C)C(=O)O Z732206758 [0,2,0,0,0,0|2,0,0]=4 419 B9R0.57 CC(NS(=O)(=O)C)C(=O)O Z45674775 [0,2,0,0,0,0|1,0,0]=3 420 B9R0.57 C[C@H](NS(=O)(=O)C)C(=O)O Z115596342 [0,2,0,0,0,0|1,0,0]=3 421 B9R0.79 CC(C(=O)O)C(C)C(=O)O Z1205493640 [0,2,0,0,0,0|2,0,0]=4 422 B9R0.79 O=C(O)C(O)C(O)C(=O)O Z104473036 [0,2,0,0,0,0|2,0,0]=4 423 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O Z1147451575 [0,2,0,0,0,0|2,0,0]=4 424 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O Z1147451717 [0,2,0,0,0,0|2,0,0]=4 425 B9R0.79 O=C(O)[C@H](S)[C@H](S)C(=O)O Z1255431202 [0,2,0,0,0,0|2,0,0]=4 426 B7R1.2 CC1=NC(=O)NN1 Z2234631231 [1,0,0,1,0,0|2,0,0]=4 427 B7R1.2 CC1=NNC(=O)C1 Z50145989 [1,0,0,1,0,0|2,0,0]=4 428 B7R1.2 CC1=NNC(=O)O1 Z1198174319 [1,0,0,1,0,0|1,0,1]=4 429 B7R1.2 CC1CC(=O)CN1 Z1509349081 [1,0,0,1,0,0|1,0,1]=4 430 B7R1.2 CC1CCC(=O)O1 Z963595138 [1,0,0,1,0,0|1,0,1]=4 431 B7R1.2 CC1CNC(=O)C1 Z959319678 [1,0,0,1,0,0|1,0,1]=4 432 B7R1.2 CC1CNC(=O)O1 Z1198149952 [1,0,0,1,0,0|1,0,1]=4 433 B7R1.2 NC1CNC(=O)C1 Z1198329759 [1,0,0,1,0,0|1,0,1]=4 434 B7R1.2 O=C1C=CC(=O)C1 Z1083219844 [1,0,0,1,0,0|1,0,1]=4 435 B7R1.2 O=C1CC(=O)NN1 Z1278925673 [1,0,0,1,0,0|1,0,0]=3 436 B7R1.2 O=C1CC(CN1)O Z1198157723 [1,0,0,1,0,0|0,0,1]=3 437 B7R1.2 O=C1CCC(=O)N1 Z57127349 [1,0,0,1,0,0|2,0,0]=4 438 B7R1.2 O=C1CCC(=O)O1 Z57127506 [1,0,0,1,0,0|1,0,0]=3 439 B7R1.2 O=C1CNC(=O)N1 Z57131035 [1,0,0,1,0,0|1,0,0]=3 440 B7R1.2 O=C1CNC(=S)N1 Z56900799 [1,0,0,1,0,0|1,1,0]=4 441 B7R1.2 O=C1COC(=O)N1 Z56762271 [1,0,0,1,0,0|2,0,0]=4 442 B7R1.2 O=C1CSC(=O)N1 Z57131032 [1,0,0,1,0,0|2,0,0]=4 443 B7R1.2 O=C1NNC(=O)N1 Z1255461133 [1,0,0,1,0,0|2,0,0]=4 444 B7R1.3 O=C1CCCCN1 Z168817684 [1,0,0,1,0,0|1,0,1]=4 445 B7R1.3 O=C1CCCCO1 Z432085120 [1,0,0,1,0,0|1,0,1]=4 446 B7R1.3 O=C1CCCNC1 Z3063726909 [1,0,0,1,0,0|1,0,1]=4 447 B7R1.3 O=C1CNCCN1 Z56968535 [1,0,0,1,0,0|1,0,1]=4 448 B7R1.3 O=C1CSCCN1 Z337709368 [1,0,0,1,0,0|0,1,1]=4 449 B7R1.3 O=C1NNCCO1 Z2732442016 [1,0,0,1,0,0|1,0,1]=4 450 B7R1.10 C=C1CC(C1)C=O Z1486007751 [1,0,0,1,0,0|2,0,0]=4 451 B7R1.10 C=CC1CC(=O)N1 Z1203730883 [1,0,0,1,0,0|1,0,0]=3 452 B7R1.12 C[C@@H]1C[C@H]1C(=O)O Z1205493848 [1,0,0,1,0,0|1,0,1]=4 453 B7R1.12 C[C@H]1C[C@@H]1C(=O)O Z1205494110 [1,0,0,1,0,0|1,0,1]=4 454 B7R1.18 O=C(O)C1CCC1 Z104472264 [1,0,0,1,0,0|1,0,1]=4 455 B7R1.18 O=C(O)C1CCN1 Z168878270 [1,0,0,1,0,0|0,0,1]=3 456 B7R1.18 O=C(O)C1CNC1 Z1171217434 [1,0,0,1,0,0|2,0,0]=4 457 B7R1.18 O=C(O)C1CSC1 Z1205495555 [1,0,0,1,0,0|2,0,0]=4 458 B7R1.20 O=C(O)CC1CC1 Z234893653 [1,0,0,1,0,0|1,0,1]=4 459 B9R1.35 CC(=O)N1CCC(C1)O Z1037571952 [0,0,0,1,0,1|1,0,1]=4 460 B9R1.35 CC(=O)N1CSC(=N1)N Z1203590945 [0,0,0,1,0,1|2,0,0]=4 461 B9R1.35 CC1=CC(=CN1)C(=O)O Z1198267230 [0,0,0,1,0,1|1,0,1]=4 462 B9R1.35 CC1=CC(=NN1)C(=O)O Z752370868 [0,0,0,1,0,1|1,0,1]=4 463 B9R1.35 CC1=CNC(=C1)C(=O)O Z1201622537 [0,0,0,1,0,1|1,0,1]=4 464 B9R1.35 CC1=CNC(=N1)C(=O)O Z2265206911 [0,0,0,1,0,1|1,0,1]=4 465 B9R1.35 CC1=NC(=CN1)C(=O)O Z969202142 [0,0,0,1,0,1|1,0,1]=4 466 B9R1.35 CC1=NOC(C1)C(=O)O Z1198309057 [0,0,0,1,0,1|1,0,1]=4 467 B9R1.35 NC(=O)C1CNC(=O)C1 Z57248576 [0,0,0,1,0,1|1,0,0]=3 468 B9R1.35 O=C(O)[C@@H]1C[C@@H](CN1)O Z2470415380 [0,0,0,1,0,1|0,0,2]=4 469 B9R1.35 O=C(O)[C@@H]1C[C@H](CN1)O Z802856442 [0,0,0,1,0,1|0,0,2]=4 470 B9R1.35 O=C(O)[C@H]1C[C@@H](CN1)O Z1201624589 [0,0,0,1,0,1|0,0,2]=4 471 B9R1.35 O=C1CC(=NN1)C(=O)O Z815290366 [0,0,0,1,0,1|0,0,1]=3 472 B9R1.35 O=C1CC(CN1)C(=O)O Z239137534 [0,0,0,1,0,1|0,0,0]=2 473 B9R1.35 O=C1CC(CO1)C(=O)O Z1205493721 [0,0,0,1,0,1|1,0,0]=3 474 B9R1.35 O=C1CC(CS1)C(=O)O Z1201622329 [0,0,0,1,0,1|1,0,0]=3 475 B9R1.35 O=C1CCC(C1)C(=O)O Z1205493622 [0,0,0,1,0,1|1,0,0]=3 476 B9R1.35 O=C1CCC(N1)C(=O)O Z104474096 [0,0,0,1,0,1|2,0,0]=4 477 B9R1.35 O=C1CCC(O1)C(=O)O Z1198149867 [0,0,0,1,0,1|2,0,0]=4 478 B9R1.35 O=C1CCC(S1)C(=O)O Z1205655674 [0,0,0,1,0,1|2,0,0]=4 479 B9R1.35 O=C1CC[C@@H](N1)C(=O)O Z812534840 [0,0,0,1,0,1|2,0,0]=4 480 B9R1.35 O=C1CC[C@H](N1)C(=O)O Z1154378309 [0,0,0,1,0,1|2,0,0]=4 481 B9R1.35 O=C1CN[C@@H](C1)C(=O)O Z2902023119 [0,0,0,1,0,1|0,0,0]=2 482 B9R1.35 O=C1COC(C1)C(=O)O Z3002628864 [0,0,0,1,0,1|1,0,0]=3 483 B9R1.35 O=C1NC(CO1)C(=O)O Z1201627960 [0,0,0,1,0,1|2,0,0]=4 484 B9R1.35 O=C1NC(CS1)C(=O)O Z199409846 [0,0,0,1,0,1|2,0,0]=4 485 B9R1.35 O=C1NC=C(N1)C(=O)O Z56921827 [0,0,0,1,0,1|1,0,1]=4 486 B9R1.35 O=C1NCC(N1)C(=O)O Z1162470818 [0,0,0,1,0,1|1,0,0]=3 487 B9R1.35 O=C1NCC(O1)C(=O)O Z1203735066 [0,0,0,1,0,1|1,0,0]=3 488 B9R1.35 O=C1N[C@@H](CS1)C(=O)O Z203038562 [0,0,0,1,0,1|2,0,0]=4 489 B9R1.35 O=C1OCC(O1)C(=O)O Z1889707900 [0,0,0,1,0,1|2,0,0]=4 490 B9R1.49 O=C1CCCC(=O)NC1 Z1255404954 [0,0,0,1,0,1|2,0,0]=4 491 B9R1.53 CC(=O)CC1CC(=O)N1 Z1203732573 [0,0,0,1,0,1|1,0,0]=3 492 B9R1.53 NC1CN(C1)CC(=O)O Z4201331449 [0,0,0,1,0,1|1,0,1]=4 493 B9R1.66 O=C1CS(=O)(=O)CCN1 Z1203748697 [0,0,0,1,0,1|1,0,1]=4 494 B9R1.85 O=C(O)CCNC1CC1 Z235346951 [0,0,0,1,0,1|1,0,1]=4 495 B9R1.85 O=C(O)CNCC1CC1 Z359505670 [0,0,0,1,0,1|1,0,1]=4 496 B9R1.161 NC(=O)[C@@H]1C[C@@H]1C(=O)O Z1955831192 [0,0,0,1,0,1|2,0,0]=4 497 B9R1.161 O=C(O)[C@@H]1C[C@H]1C(=O)O Z1198723936 [0,0,0,1,0,1|2,0,0]=4 498 B9R1.161 O=C(O)[C@H]1C[C@H]1C(=O)O Z1955918485 [0,0,0,1,0,1|2,0,0]=4 499 B9R1.166 CC1(CNC1C(=O)O)C Z2690814529 [0,0,0,1,0,1|1,0,1]=4 500 B9R1.1 NCC1CNC(=O)CO1 Z3235039166 [0,1,0,1,0,0|1,0,1]=4 501 B9R1.10 CC1(CNC(=O)CO1)C Z1509200706 [0,1,0,1,0,0|1,0,1]=4 502 B9R1.67 CC1CCN1CC(=O)O Z2177030978 [0,1,0,1,0,0|1,0,1]=4 503 B9R1.69 CC1=CC(=O)C(=CN1)O Z1203733549 [0,1,0,1,0,0|1,0,1]=4 504 B9R1.69 CC1NC(=O)COC1=O Z1203734682 [0,1,0,1,0,0|0,0,0]=2 505 B9R1.69 CN1CC(=O)NCC1=O Z1203730954 [0,1,0,1,0,0|1,0,0]=3 506 B9R1.69 CN1CC(CCC1=O)O Z1504678538 [0,1,0,1,0,0|1,0,1]=4 507 B9R1.69 CN1CC(CNC1=O)O Z1813208409 [0,1,0,1,0,0|1,0,1]=4 508 B9R1.82 COC(=O)[C@@H]1CC(=O)N1 Z1198222336 [0,1,0,1,0,0|0,0,0]=2 509 B9R1.82 O=C1CC(C1)C(=O)CCl Z4500871483 [0,1,0,1,0,0|2,0,0]=4 510 B9R1.84 O=C(O)CNC1CCC1 Z4897302450 [0,1,0,1,0,0|1,0,1]=4 511 B9R1.137 CN(CC(=O)O)C1CC1 Z409100214 [0,1,0,1,0,0|1,0,1]=4 512 B9R1.152 C=C1CC(C1)(N)C(=O)O Z4456650800 [0,1,0,1,0,0|2,0,0]=4 513 B9R1.152 NC1(CC(=O)C1)C(=O)O Z4578587092 [0,1,0,1,0,0|1,0,0]=3 514 B5R0.5 C=C(Cl)C(=O)O Z1201617183 [0,0,0,0,2,0|1,0,1]=4 515 B5R0.5 CC(=O)C(=O)O Z104495240 [0,0,0,0,2,0|0,0,0]=2 516 B5R0.5 CC(Br)C(=O)O Z57127555 [0,0,0,0,2,0|1,0,1]=4 517 B5R0.5 CC(C)C(=O)O Z104473380 [0,0,0,0,2,0|1,0,1]=4 518 B5R0.5 CC(Cl)C(=O)O Z147646840 [0,0,0,0,2,0|1,0,1]=4 519 B5R0.5 CC(N)C(=O)O Z57396987 [0,0,0,0,2,0|1,0,1]=4 520 B5R0.5 CC(S)C(=O)O Z104477082 [0,0,0,0,2,0|0,1,1]=4 521 B5R0.5 C[C@@H](N)C(=O)O Z802692914 [0,0,0,0,2,0|1,0,1]=4 522 B5R0.5 C[C@H](N)C(=O)O Z756424912 [0,0,0,0,2,0|1,0,1]=4 523 B5R0.5 O=C(O)C(=O)O Z1741978903 [0,0,0,0,2,0|1,0,0]=3 524 B9R0.55 CC(=NOCCC(=O)O)C Z1205494264 [0,0,0,0,0,2|1,0,1]=4 525 B9R0.55 CC(C)CNCCC(=O)O Z594038396 [0,0,0,0,0,2|1,0,1]=4 526 B9R0.55 CC(C)NCCCC(=O)O Z235348217 [0,0,0,0,0,2|1,0,1]=4 527 B9R0.55 NC(=O)CCCCC(=O)O Z429601664 [0,0,0,0,0,2|2,0,0]=4 528 B9R0.55 NC(=O)CSCCC(=O)O Z17834964 [0,0,0,0,0,2|2,0,0]=4 529 B9R0.55 NC(=O)NCCCC(=O)O Z56912008 [0,0,0,0,0,2|1,0,0]=3 530 B9R0.55 O=C(O)CCCCC(=O)O Z57127533 [0,0,0,0,0,2|2,0,0]=4