0 B8R0.9 C=CC(N)CCC(=O)O Z1255431434 [0,0,0,0,0,0|2,0,2]=4 1 B8R0.9 CC(=O)NNC(=O)CCl Z56347435 [0,0,0,0,0,0|3,1,0]=4 2 B8R0.9 CC(CN)CCC(=O)O Z1739254655 [0,0,0,0,0,0|2,0,1]=3 3 B8R0.9 CCC(=O)CCC(=O)O Z838955680 [0,0,0,0,0,0|1,0,0]=1 4 B8R0.9 CCC(=O)NCC(=O)O Z85886715 [0,0,0,0,0,0|2,0,0]=2 5 B8R0.9 CCC(C)CCC(=O)C Z955111260 [0,0,0,0,0,0|3,0,1]=4 6 B8R0.9 CCC(C)CCC(=O)O Z955111774 [0,0,0,0,0,0|2,0,1]=3 7 B8R0.9 CCC(C)NCC(=O)O Z425484950 [0,0,0,0,0,0|3,0,1]=4 8 B8R0.9 CCC(C)OCC(=O)O Z839103364 [0,0,0,0,0,0|3,0,1]=4 9 B8R0.9 CCN(C)CCC(=O)O Z1259335747 [0,0,0,0,0,0|3,0,0]=3 10 B8R0.9 CNC(=O)CCC(=O)O Z429593572 [0,0,0,0,0,0|2,0,0]=2 11 B8R0.9 CNC(=O)CNC(=O)C Z32016377 [0,0,0,0,0,0|4,0,0]=4 12 B8R0.9 CNC(=O)NCC(=O)O Z223126780 [0,0,0,0,0,0|3,0,0]=3 13 B8R0.9 COC(=O)/C=C/C(=O)O Z2315585555 [0,0,0,0,0,0|2,0,2]=4 14 B8R0.9 COC(=O)CCC(=O)O Z57663583 [0,0,0,0,0,0|2,0,0]=2 15 B8R0.9 COC(=O)NCC(=O)O Z111492620 [0,0,0,0,0,0|3,0,0]=3 16 B8R0.9 COC(C)CCC(=O)O Z963595334 [0,0,0,0,0,0|3,0,1]=4 17 B8R0.9 CSC(C)CCC(=O)O Z963595804 [0,0,0,0,0,0|3,0,1]=4 18 B8R0.9 NCC(=O)CCC(=O)O Z1741972992 [0,0,0,0,0,0|1,0,0]=1 19 B8R0.9 NCC(=O)NCC(=O)O Z56896934 [0,0,0,0,0,0|2,0,0]=2 20 B8R0.9 NCC(N)CCC(=O)O Z1259335825 [0,0,0,0,0,0|2,0,1]=3 21 B7R0.3 C=CCNC(=O)CCl Z56899047 [1,0,0,0,0,0|2,1,0]=4 22 B7R0.3 CCCCC(=O)CC Z406378226 [1,0,0,0,0,0|2,0,1]=4 23 B7R0.3 NCC(=O)NCCO Z401366912 [1,0,0,0,0,0|2,0,1]=4 24 B7R0.3 O=C(CO)NCCO Z1203732626 [1,0,0,0,0,0|2,0,1]=4 25 B7R0.4 C=CCCCC(=O)O Z1205493561 [1,0,0,0,0,0|1,0,2]=4 26 B7R0.4 CC#CCCC(=O)O Z1205493674 [1,0,0,0,0,0|1,0,2]=4 27 B7R0.4 CCCCCC(=O)O Z104503532 [1,0,0,0,0,0|1,0,1]=3 28 B7R0.4 CCCNCC(=O)O Z744582718 [1,0,0,0,0,0|2,0,1]=4 29 B7R0.4 CCCOCC(=O)O Z406677750 [1,0,0,0,0,0|2,0,1]=4 30 B7R0.4 CCCSCC(=O)O Z228425458 [1,0,0,0,0,0|2,0,1]=4 31 B7R0.4 CCNCCC(=O)N Z2681234913 [1,0,0,0,0,0|3,0,0]=4 32 B7R0.4 CCNCCC(=O)O Z1869802098 [1,0,0,0,0,0|2,0,0]=3 33 B7R0.4 CCOCCC(=O)O Z316258938 [1,0,0,0,0,0|2,0,0]=3 34 B7R0.4 CCSCCC(=O)O Z197206046 [1,0,0,0,0,0|2,0,0]=3 35 B7R0.4 CNCCCC(=O)O Z57043473 [1,0,0,0,0,0|2,0,1]=4 36 B7R0.4 COCCCC(=O)O Z316258912 [1,0,0,0,0,0|2,0,1]=4 37 B7R0.4 CSCCCC(=O)O Z54602911 [1,0,0,0,0,0|2,0,1]=4 38 B7R0.4 N#CCCCC(=O)O Z1198152304 [1,0,0,0,0,0|1,0,2]=4 39 B7R0.4 NCCCCC(=O)N Z1639630947 [1,0,0,0,0,0|2,0,1]=4 40 B7R0.4 NCCCCC(=O)O Z271111992 [1,0,0,0,0,0|1,0,1]=3 41 B7R0.4 NCCNCC(=O)O Z2692249907 [1,0,0,0,0,0|2,0,1]=4 42 B7R0.4 NCCOCC(=O)O Z1650039500 [1,0,0,0,0,0|2,0,1]=4 43 B7R0.4 NCCSCC(=O)O Z1381287295 [1,0,0,0,0,0|2,0,1]=4 44 B7R0.4 O=C(O)CCCCBr Z104479696 [1,0,0,0,0,0|0,1,1]=3 45 B7R0.4 O=C(O)CCCCS Z808230828 [1,0,0,0,0,0|1,0,1]=3 46 B7R0.4 O=C(O)CNCCO Z425411352 [1,0,0,0,0,0|2,0,1]=4 47 B7R0.4 O=C([O-])CCCCO Z2335631573 [1,0,0,0,0,0|1,0,2]=4 48 B7R0.6 CC(=O)CCC(=O)O Z104477318 [1,0,0,0,0,0|0,0,0]=1 49 B7R0.6 CC(=O)NCB(O)O Z1198183387 [1,0,0,0,0,0|2,0,1]=4 50 B7R0.6 CC(=O)NCC(=O)O Z85886676 [1,0,0,0,0,0|1,0,0]=2 51 B7R0.6 CC(=O)NCC(C)O Z353603952 [1,0,0,0,0,0|2,0,1]=4 52 B7R0.6 CC(=O)OCC(=S)N Z411884132 [1,0,0,0,0,0|2,1,0]=4 53 B7R0.6 CC(C)CCC(=O)O Z56347204 [1,0,0,0,0,0|1,0,1]=3 54 B7R0.6 CC(C)NCC(=O)O Z359419672 [1,0,0,0,0,0|2,0,1]=4 55 B7R0.6 CC(C)OCC(=O)O Z316259244 [1,0,0,0,0,0|2,0,1]=4 56 B7R0.6 CC(C)SCC(=O)O Z214812600 [1,0,0,0,0,0|2,0,1]=4 57 B7R0.6 CC(N)CCC(=O)O Z1235963367 [1,0,0,0,0,0|1,0,1]=3 58 B7R0.6 CC(O)CCC(=O)O Z838959470 [1,0,0,0,0,0|0,0,2]=3 59 B7R0.6 CN(C)CCC(=O)N Z168912842 [1,0,0,0,0,0|3,0,0]=4 60 B7R0.6 CN(C)CCC(=O)O Z168912830 [1,0,0,0,0,0|2,0,0]=3 61 B7R0.6 CS(=O)CCC(=O)O Z667974346 [1,0,0,0,0,0|1,0,0]=2 62 B7R0.6 N=C(N)NCC(=O)O Z586248684 [1,0,0,0,0,0|3,0,0]=4 63 B7R0.6 N=C(N)SCC(=O)O Z2944342055 [1,0,0,0,0,0|3,0,0]=4 64 B7R0.6 NC(=O)NCC(=O)O Z57009586 [1,0,0,0,0,0|2,0,0]=3 65 B7R0.6 O=C(O)/C=C/C(=O)O Z57127460 [1,0,0,0,0,0|1,0,2]=4 66 B7R0.6 O=C(O)CCC(=O)O Z57127453 [1,0,0,0,0,0|1,0,0]=2 67 B7R0.6 O=C(O)CN[N+](=O)[O-] Z1198158238 [1,0,0,0,0,0|3,0,0]=4 68 B9R0.7 CC(C)C(=O)NCC(=O)O Z85886685 [0,1,0,0,0,0|2,0,0]=3 69 B9R0.7 CC(C)C(N)CCC(=O)O Z4607148563 [0,1,0,0,0,0|2,0,1]=4 70 B9R0.7 CC(S)C(=O)NCC(=O)O Z2681891170 [0,1,0,0,0,0|2,0,0]=3 71 B9R0.7 CN(C)C(=O)CCC(=O)O Z270759422 [0,1,0,0,0,0|2,0,0]=3 72 B9R0.7 NC(CCC(=O)O)C(F)F Z2733335696 [0,1,0,0,0,0|1,0,1]=3 73 B9R0.7 O=C(O)CCC(=O)C(=O)O Z57127547 [0,1,0,0,0,0|1,0,1]=3 74 B9R0.23 C=CC(=O)N(C)CC(=O)O Z316091412 [0,1,0,0,0,0|2,0,1]=4 75 B9R0.23 CCC(C)C(O)CC(=O)O Z982132268 [0,1,0,0,0,0|2,0,1]=4 76 B9R0.23 COC(=O)C(C)CC(=O)C Z838956118 [0,1,0,0,0,0|3,0,0]=4 77 B9R0.23 COC(=O)C(C)CC(=O)O Z1365493289 [0,1,0,0,0,0|2,0,0]=3 78 B9R0.23 COC(=O)N(C)CC(=O)O Z319610256 [0,1,0,0,0,0|3,0,0]=4 79 B9R0.24 CNC(=O)CNC(=O)CCl Z147651804 [0,1,0,0,0,0|2,1,0]=4 80 B9R0.24 COC(=O)CCC(=O)CN Z3015912776 [0,1,0,0,0,0|1,0,0]=2 81 B9R0.24 COC(=O)CNC(=O)CCl Z56867315 [0,1,0,0,0,0|1,1,0]=3 82 B9R0.42 C=C(CC(=O)OC)C(=O)O Z1201617378 [0,1,0,0,0,0|2,0,1]=4 83 B9R0.42 C=CC(=O)NC(O)C(=O)O Z1203731084 [0,1,0,0,0,0|2,0,1]=4 84 B9R0.42 CC(NC(=O)CCl)C(=O)O Z235363005 [0,1,0,0,0,0|1,1,0]=3 85 B9R0.42 CCC(=O)CC(N)C(=O)O Z1820077230 [0,1,0,0,0,0|1,0,0]=2 86 B9R0.42 CCC(=O)NC(C)C(=O)O Z239130514 [0,1,0,0,0,0|2,0,0]=3 87 B9R0.42 CCC(C)CC(N)C(=O)O Z2306603552 [0,1,0,0,0,0|2,0,1]=4 88 B9R0.42 CNC(=O)NC(C)C(=O)O Z223131756 [0,1,0,0,0,0|3,0,0]=4 89 B9R0.42 COC(=O)C[C@H](N)C(=O)O Z1079458540 [0,1,0,0,0,0|2,0,0]=3 90 B9R0.42 O=C(O)C(O)CC(O)CO Z1262514590 [0,1,0,0,0,0|1,0,2]=4 91 B9R0.43 CCN(CC)CCC(=O)O Z1259161971 [0,1,0,0,0,0|3,0,0]=4 92 B9R0.48 CCCC(=O)NCC(=O)O Z285193236 [0,1,0,0,0,0|2,0,0]=3 93 B9R0.48 CCCN(C)CCC(=O)O Z1259273124 [0,1,0,0,0,0|3,0,0]=4 94 B9R0.48 CCNC(=O)CCC(=O)O Z90312637 [0,1,0,0,0,0|1,0,0]=2 95 B9R0.48 CCOC(=O)/C=C/C(=O)O Z2315575179 [0,1,0,0,0,0|1,0,2]=4 96 B9R0.48 CCOC(=O)CCC(=O)O Z56896764 [0,1,0,0,0,0|1,0,0]=2 97 B9R0.48 CCOC(=O)CNC(=O)C Z54529208 [0,1,0,0,0,0|3,0,0]=4 98 B9R0.48 CCOC(=O)NCC(=O)O Z64434253 [0,1,0,0,0,0|2,0,0]=3 99 B9R0.48 CN(CCO)CCC(=O)O Z53116523 [0,1,0,0,0,0|3,0,0]=4 100 B9R0.48 NCCC(=O)NCC(=O)O Z1901071297 [0,1,0,0,0,0|2,0,0]=3 101 B9R0.64 CCS(=O)(=O)NCC(=O)O Z54814318 [0,1,0,0,0,0|3,0,0]=4 102 B9R0.64 CNS(=O)(=O)CCC(=O)O Z351064476 [0,1,0,0,0,0|3,0,0]=4 103 B9R1.10 CC1(CCC(=O)CC1)O Z1255440285 [0,0,0,1,0,0|2,0,1]=4 104 B9R1.35 CC1=NOC(C1)C(=O)O Z1198309057 [0,0,0,1,0,0|3,0,0]=4 105 B9R1.35 CC1CCC(C1)C(=O)O Z1190318311 [0,0,0,1,0,0|2,0,1]=4 106 B9R1.35 CC1COC(C1)C(=O)O Z2785866738 [0,0,0,1,0,0|2,0,1]=4 107 B9R1.35 CN1CCC(C1)C(=O)O Z406683232 [0,0,0,1,0,0|3,0,0]=4 108 B9R1.35 NC(=O)C1CNC(=O)C1 Z57248576 [0,0,0,1,0,0|3,0,0]=4 109 B9R1.35 N[C@@H]1CC[C@@H](C1)C(=O)O Z2307368779 [0,0,0,1,0,0|2,0,1]=4 110 B9R1.35 O=C(O)C1CCC(C1)F Z1981870592 [0,0,0,1,0,0|2,0,1]=4 111 B9R1.35 O=C(O)[C@@H]1C[C@@H](CN1)O Z2470415380 [0,0,0,1,0,0|1,0,2]=4 112 B9R1.35 O=C(O)[C@@H]1C[C@H](CN1)O Z802856442 [0,0,0,1,0,0|1,0,2]=4 113 B9R1.35 O=C(O)[C@H]1C[C@@H](CN1)O Z1201624589 [0,0,0,1,0,0|1,0,2]=4 114 B9R1.35 O=C1CC(=NN1)C(=O)O Z815290366 [0,0,0,1,0,0|2,0,1]=4 115 B9R1.35 O=C1CC(CN1)C(=O)O Z239137534 [0,0,0,1,0,0|2,0,0]=3 116 B9R1.35 O=C1CC(CO1)C(=O)O Z1205493721 [0,0,0,1,0,0|2,0,0]=3 117 B9R1.35 O=C1CC(CS1)C(=O)O Z1201622329 [0,0,0,1,0,0|2,0,0]=3 118 B9R1.35 O=C1CCC(C1)C(=O)O Z1205493622 [0,0,0,1,0,0|1,0,0]=2 119 B9R1.35 O=C1CCC(N1)C(=O)O Z104474096 [0,0,0,1,0,0|2,0,0]=3 120 B9R1.35 O=C1CCC(O1)C(=O)O Z1198149867 [0,0,0,1,0,0|2,0,0]=3 121 B9R1.35 O=C1CCC(S1)C(=O)O Z1205655674 [0,0,0,1,0,0|2,0,0]=3 122 B9R1.35 O=C1CC[C@@H](N1)C(=O)O Z812534840 [0,0,0,1,0,0|2,0,0]=3 123 B9R1.35 O=C1CC[C@H](N1)C(=O)O Z1154378309 [0,0,0,1,0,0|2,0,0]=3 124 B9R1.35 O=C1CN[C@@H](C1)C(=O)O Z2902023119 [0,0,0,1,0,0|1,0,0]=2 125 B9R1.35 O=C1COC(C1)C(=O)O Z3002628864 [0,0,0,1,0,0|1,0,0]=2 126 B9R1.35 O=C1NC(CO1)C(=O)O Z1201627960 [0,0,0,1,0,0|3,0,0]=4 127 B9R1.35 O=C1NC(CS1)C(=O)O Z199409846 [0,0,0,1,0,0|3,0,0]=4 128 B9R1.35 O=C1NCC(N1)C(=O)O Z1162470818 [0,0,0,1,0,0|3,0,0]=4 129 B9R1.35 O=C1NCC(O1)C(=O)O Z1203735066 [0,0,0,1,0,0|3,0,0]=4 130 B9R1.35 O=C1N[C@@H](CS1)C(=O)O Z203038562 [0,0,0,1,0,0|3,0,0]=4 131 B9R1.35 O=C1OCC(O1)C(=O)O Z1889707900 [0,0,0,1,0,0|3,0,0]=4 132 B9R1.49 O=C1CCCC(=O)NC1 Z1255404954 [0,0,0,1,0,0|3,0,0]=4 133 B9R1.67 NC1CCC1CC(=O)O Z4080002320 [0,0,0,1,0,0|2,0,1]=4 134 B9R1.69 CC1NC(=O)COC1=O Z1203734682 [0,0,0,1,0,0|3,0,0]=4 135 B9R1.82 COC(=O)[C@@H]1CC(=O)N1 Z1198222336 [0,0,0,1,0,0|3,0,0]=4 136 B9R1.82 O=C1CC(C1)C(=O)CCl Z4500871483 [0,0,0,1,0,0|1,1,0]=3 137 B9R1.86 NC[C@@H]1C[C@@H]1CC(=O)O Z4913154380 [0,0,0,1,0,0|2,0,1]=4 138 B9R1.95 NCC1CC(C1)C(=O)O Z3247510672 [0,0,0,1,0,0|2,0,1]=4 139 B9R1.127 CCC1(CC1C(=O)O)C Z979743330 [0,0,0,1,0,0|2,0,1]=4 140 B7R0.2 CC(=O)NC(=O)CCl Z56911971 [0,0,0,0,1,0|2,1,0]=4 141 B7R0.2 CC(CN)CC(=O)O Z1436472873 [0,0,0,0,1,0|2,0,1]=4 142 B7R0.2 CC/C(=C/C(=O)O)/C Z2583321519 [0,0,0,0,1,0|2,0,1]=4 143 B7R0.2 CCC(=O)CC(=O)C Z1013699870 [0,0,0,0,1,0|2,0,0]=3 144 B7R0.2 CCC(C)CC(=O)O Z352782882 [0,0,0,0,1,0|2,0,1]=4 145 B7R0.2 CCC(N)CC(=O)O Z1708090940 [0,0,0,0,1,0|2,0,1]=4 146 B7R0.2 CCN(C)CC(=O)O Z1459897022 [0,0,0,0,1,0|3,0,0]=4 147 B7R0.2 CNC(=O)CC(=O)O Z963467722 [0,0,0,0,1,0|2,0,0]=3 148 B7R0.2 NC(=O)NC(=O)CCl Z56851244 [0,0,0,0,1,0|2,1,0]=4 149 B7R0.2 NC(=O)NC(=O)CO Z431952046 [0,0,0,0,1,0|3,0,0]=4 150 B7R0.2 NCC(O)CC(=O)O Z1255390571 [0,0,0,0,1,0|1,0,2]=4 151 B7R0.2 NC[C@@H](O)CC(=O)O Z1203578293 [0,0,0,0,1,0|1,0,2]=4 152 B7R0.2 NC[C@H](O)CC(=O)O Z1198160294 [0,0,0,0,1,0|1,0,2]=4 153 B9R0.1 C=CC(=O)NCCC(=O)[O-] Z1474026249 [0,0,0,0,0,1|1,0,2]=4 154 B9R0.1 CCC(=O)NCCC(=O)O Z85914366 [0,0,0,0,0,1|1,0,0]=2 155 B9R0.1 CNC(=O)CCCC(=O)[O-] Z1625822283 [0,0,0,0,0,1|2,0,1]=4 156 B9R0.1 COC(=O)CCCC(=O)O Z203045008 [0,0,0,0,0,1|2,0,0]=3 157 B9R0.1 COC(=O)CSCC(=O)O Z65933549 [0,0,0,0,0,1|2,0,0]=3 158 B9R0.1 COC(=O)NCCC(=O)O Z192954732 [0,0,0,0,0,1|2,0,0]=3 159 B9R0.1 O=C(O)CCNC(=O)CO Z1203746027 [0,0,0,0,0,1|1,0,0]=2 160 B6R0.1 CCCC(=O)CN Z1203579017 [2,0,0,0,0,0|1,0,1]=4 161 B6R0.1 CNC(=O)CCO Z975909370 [2,0,0,0,0,0|2,0,0]=4 162 B6R0.4 C#CCCC(=O)O Z295890062 [2,0,0,0,0,0|0,0,2]=4 163 B6R0.4 C=CCCC(=O)C Z406376894 [2,0,0,0,0,0|1,0,0]=3 164 B6R0.4 C=CCCC(=O)O Z995028722 [2,0,0,0,0,0|0,0,1]=3 165 B6R0.4 C=CCNC(=O)C Z32064466 [2,0,0,0,0,0|2,0,0]=4 166 B6R0.4 CC(=O)CCC#N Z1251352415 [2,0,0,0,0,0|1,0,1]=4 167 B6R0.4 CC/C=C/C(=O)O Z2311573931 [2,0,0,0,0,0|1,0,1]=4 168 B6R0.4 CCCCC(=O)N Z104476278 [2,0,0,0,0,0|1,0,1]=4 169 B6R0.4 CCCCC(=O)O Z104473312 [2,0,0,0,0,0|0,0,1]=3 170 B6R0.4 CCNCC(=O)O Z744593094 [2,0,0,0,0,0|1,0,1]=4 171 B6R0.4 CCOCC(=O)O Z104495232 [2,0,0,0,0,0|1,0,1]=4 172 B6R0.4 CNCCC(=O)C Z1536943318 [2,0,0,0,0,0|2,0,0]=4 173 B6R0.4 COCCC(=O)C Z362119682 [2,0,0,0,0,0|2,0,0]=4 174 B6R0.4 COCCC(=O)N Z394696458 [2,0,0,0,0,0|2,0,0]=4 175 B6R0.4 COCCC(=O)O Z285184634 [2,0,0,0,0,0|1,0,0]=3 176 B6R0.4 CSCCC(=O)O Z54719251 [2,0,0,0,0,0|1,0,0]=3 177 B6R0.4 NC(=O)CCCO Z1203578394 [2,0,0,0,0,0|1,0,1]=4 178 B6R0.4 NC(=O)NCCF Z1203582184 [2,0,0,0,0,0|2,0,0]=4 179 B6R0.4 NCCCC(=O)N Z398513418 [2,0,0,0,0,0|2,0,0]=4 180 B6R0.4 NCCCC(=O)O Z104475620 [2,0,0,0,0,0|1,0,0]=3 181 B6R0.4 NCCCS(=O)O Z1203579399 [2,0,0,0,0,0|2,0,0]=4 182 B6R0.4 O=C(O)/C=C/CO Z3178016098 [2,0,0,0,0,0|1,0,1]=4 183 B6R0.4 O=C(O)CCCS Z147642510 [2,0,0,0,0,0|1,0,0]=3 184 B8R0.1 C=CCCC(=O)CCC Z406377524 [1,1,0,0,0,0|2,0,0]=4 185 B8R0.5 CC(CCN)CC(=O)O Z1442184827 [1,1,0,0,0,0|1,0,1]=4 186 B8R0.5 CCCC(C)CC(=O)O Z352782810 [1,1,0,0,0,0|1,0,1]=4 187 B8R0.5 CCCC(O)CC(=O)O Z982132146 [1,1,0,0,0,0|1,0,1]=4 188 B8R0.5 CCNC(C)CC(=O)O Z1259161935 [1,1,0,0,0,0|2,0,0]=4 189 B8R0.7 C#CCOCCC(=O)O Z362807240 [1,1,0,0,0,0|2,0,0]=4 190 B8R0.7 C=CCNCCC(=O)O Z3388124649 [1,1,0,0,0,0|2,0,0]=4 191 B8R0.7 CCCCCCC(=O)O Z104474412 [1,1,0,0,0,0|1,0,1]=4 192 B8R0.7 CCCCOCC(=O)O Z409190912 [1,1,0,0,0,0|1,0,1]=4 193 B8R0.7 CCCCSCC(=O)O Z239951532 [1,1,0,0,0,0|1,0,1]=4 194 B8R0.7 CCCNCCC(=O)O Z2944330072 [1,1,0,0,0,0|1,0,1]=4 195 B8R0.7 CCNCCCC(=O)O Z2937339976 [1,1,0,0,0,0|1,0,1]=4 196 B8R0.7 CCOCCCC(=O)O Z316258950 [1,1,0,0,0,0|1,0,1]=4 197 B8R0.7 CNCCCCC(=O)O Z3034937142 [1,1,0,0,0,0|1,0,1]=4 198 B8R0.7 COCCCCC(=O)O Z362633826 [1,1,0,0,0,0|1,0,1]=4 199 B8R0.7 CSCCCCC(=O)O Z732206636 [1,1,0,0,0,0|1,0,1]=4 200 B8R0.7 NCCCCCC(=O)O Z1272730910 [1,1,0,0,0,0|1,0,1]=4 201 B8R0.7 NCCCOCC(=O)O Z3178895188 [1,1,0,0,0,0|1,0,1]=4 202 B8R0.7 NCCOCCC(=O)O Z1262546494 [1,1,0,0,0,0|1,0,1]=4 203 B8R0.7 O=C(O)CCCCCBr Z104477716 [1,1,0,0,0,0|0,1,1]=4 204 B8R0.7 O=C(O)CCCCCF Z1205494157 [1,1,0,0,0,0|0,0,1]=3 205 B8R0.7 O=C(O)CCNCCO Z53116574 [1,1,0,0,0,0|1,0,1]=4 206 B8R0.28 CC(=CCCC(=O)O)C Z1198162635 [1,1,0,0,0,0|1,0,1]=4 207 B8R0.28 CC(C)CCCC(=O)O Z426022098 [1,1,0,0,0,0|1,0,1]=4 208 B8R0.28 CC(C)NCCC(=O)O Z235348215 [1,1,0,0,0,0|2,0,0]=4 209 B8R0.28 CC(C)OCCC(=O)O Z316259248 [1,1,0,0,0,0|2,0,0]=4 210 B8R0.28 CC(N)CCCC(=O)O Z1551469174 [1,1,0,0,0,0|1,0,1]=4 211 B8R0.23 C=C(C)CC(N)C(=O)O Z317024962 [1,1,0,0,0,0|1,0,0]=3 212 B8R0.23 C=C(CC(=O)O)C(=O)O Z57127539 [1,1,0,0,0,0|1,0,1]=4 213 B8R0.23 C=C(Cl)CC(N)C(=O)O Z2689845474 [1,1,0,0,0,0|1,0,1]=4 214 B8R0.23 CC(=O)N(C)CC(=O)O Z85895184 [1,1,0,0,0,0|1,0,0]=3 215 B8R0.23 CC(=O)NC(C)C(=O)O Z104483794 [1,1,0,0,0,0|1,0,0]=3 216 B8R0.23 CC(=O)N[C@@H](C)C(=O)O Z98655371 [1,1,0,0,0,0|1,0,0]=3 217 B8R0.23 CC(=O)N[C@H](C)C(=O)O Z829930658 [1,1,0,0,0,0|1,0,0]=3 218 B8R0.23 CC(C)C(C)CC(=O)O Z234897253 [1,1,0,0,0,0|1,0,1]=4 219 B8R0.23 CC(C)C(N)CC(=O)O Z975823290 [1,1,0,0,0,0|1,0,1]=4 220 B8R0.23 CC(C)CC(C)C(=O)O Z756390494 [1,1,0,0,0,0|1,0,1]=4 221 B8R0.23 CC(C)CC(N)C(=O)O Z57127546 [1,1,0,0,0,0|1,0,1]=4 222 B8R0.23 CC(C)C[C@@H](N)C(=O)O Z850973972 [1,1,0,0,0,0|1,0,1]=4 223 B8R0.23 CC(C)C[C@H](N)C(=O)O Z756437526 [1,1,0,0,0,0|1,0,1]=4 224 B8R0.23 CC(CC(=O)N)C(=O)O Z1203581899 [1,1,0,0,0,0|1,0,0]=3 225 B8R0.23 CC(CC(=O)O)C(=O)N Z1203579878 [1,1,0,0,0,0|1,0,0]=3 226 B8R0.23 CC(CC(=O)O)N(C)C Z431539982 [1,1,0,0,0,0|2,0,0]=4 227 B8R0.23 CC(CC(F)F)C(=O)O Z1198342616 [1,1,0,0,0,0|1,0,1]=4 228 B8R0.23 CC(CN(C)C)C(=O)O Z2106602539 [1,1,0,0,0,0|2,0,0]=4 229 B8R0.23 CC(CS(=O)C)C(=O)O Z802572188 [1,1,0,0,0,0|1,0,0]=3 230 B8R0.23 CC(N)CC(C)C(=O)O Z5272192378 [1,1,0,0,0,0|1,0,1]=4 231 B8R0.23 CC(NC(=O)N)C(=O)O Z56858169 [1,1,0,0,0,0|2,0,0]=4 232 B8R0.23 CN(C)CC(O)C(=O)O Z1205494800 [1,1,0,0,0,0|2,0,0]=4 233 B8R0.23 CN(CC(=O)O)C(=O)N Z126513734 [1,1,0,0,0,0|2,0,0]=4 234 B8R0.23 NC(=O)CC(N)C(=O)O Z104481196 [1,1,0,0,0,0|1,0,0]=3 235 B8R0.23 NC(=O)C[C@@H](N)C(=O)O Z1147451758 [1,1,0,0,0,0|1,0,0]=3 236 B8R0.23 NC(=O)C[C@H](N)C(=O)O Z1066276474 [1,1,0,0,0,0|1,0,0]=3 237 B8R0.23 NC(=O)[C@@H](N)CC(=O)O Z1198149443 [1,1,0,0,0,0|1,0,0]=3 238 B8R0.23 NC(CC(=O)O)C(=O)O Z104474760 [1,1,0,0,0,0|1,0,0]=3 239 B8R0.23 NC(CC(F)F)C(=O)O Z1250080925 [1,1,0,0,0,0|1,0,1]=4 240 B8R0.23 N[C@@H](CC(=O)O)C(=O)O Z995084132 [1,1,0,0,0,0|1,0,0]=3 241 B8R0.23 N[C@H](CC(=O)O)C(=O)O Z1079451886 [1,1,0,0,0,0|1,0,0]=3 242 B8R0.23 O=C(O)CC(=O)C(=O)O Z271128590 [1,1,0,0,0,0|1,0,1]=4 243 B8R0.23 O=C(O)CC(O)C(=O)O Z104473230 [1,1,0,0,0,0|1,0,0]=3 244 B8R0.23 O=C(O)CC(S)C(=O)O Z104478826 [1,1,0,0,0,0|1,0,0]=3 245 B8R0.23 O=C(O)C[C@@H](O)C(=O)O Z1205493568 [1,1,0,0,0,0|1,0,0]=3 246 B8R0.23 O=C(O)C[C@H](O)C(=O)O Z1201618618 [1,1,0,0,0,0|1,0,0]=3 247 B8R0.29 CC(=O)CCS(=O)(=O)C Z992965806 [1,1,0,0,0,0|1,0,1]=4 248 B8R0.29 CC(C)(C)CCC(=O)O Z819990896 [1,1,0,0,0,0|1,0,1]=4 249 B8R0.29 CC(C)(N)CCC(=O)O Z1259041013 [1,1,0,0,0,0|1,0,1]=4 250 B8R0.29 CC(F)(F)CCC(=O)O Z316121454 [1,1,0,0,0,0|1,0,1]=4 251 B8R0.29 CS(=O)(=O)CCC(=O)O Z295403530 [1,1,0,0,0,0|1,0,0]=3 252 B8R0.29 NS(=O)(=O)CCC(=O)O Z327222556 [1,1,0,0,0,0|2,0,0]=4 253 B8R0.29 O=C(O)CCS(=O)(=O)[O-] Z2301438443 [1,1,0,0,0,0|2,0,0]=4 254 B8R0.34 CCS(=O)(=O)CC(=O)O Z295402464 [0,1,0,0,1,0|2,0,0]=4 255 B10R0.3 CCNC(=O)CCCC(=O)O Z90423818 [0,1,0,0,0,1|1,0,0]=3 256 B10R0.3 CCOC(=O)CNCC(=O)O Z4643529485 [0,1,0,0,0,1|1,0,0]=3 257 B10R0.3 CCOC(=O)NCCC(=O)O Z64466763 [0,1,0,0,0,1|1,0,0]=3 258 B10R0.3 COCC(=O)NCCC(=O)O Z85914467 [0,1,0,0,0,1|1,0,0]=3 259 B10R0.3 NCCC(=O)NCCC(=O)O Z3568417658 [0,1,0,0,0,1|1,0,0]=3 260 B10R0.3 O=C(O)CCNC(=O)/C=C/Cl Z2888817024 [0,1,0,0,0,1|0,1,1]=4 261 B10R0.59 C=CC(=O)NCCC(=O)OC Z445202904 [0,1,0,0,0,1|1,0,1]=4 262 B10R0.59 COC(=O)CNCC(=O)OC Z1245635736 [0,1,0,0,0,1|2,0,0]=4 263 B10R0.65 CCS(=O)(=O)NCCC(=O)O Z53825543 [0,1,0,0,0,1|2,0,0]=4 264 B10R0.82 C=C(CCC(=O)OC)C(=O)O Z1262513566 [0,1,0,0,0,1|2,0,0]=4 265 B10R0.82 COC(=O)CC[C@@H](N)C(=O)O Z1198152810 [0,1,0,0,0,1|2,0,0]=4 266 B10R0.82 COC(=O)CC[C@H](N)C(=O)O Z1741982704 [0,1,0,0,0,1|2,0,0]=4 267 B10R0.98 CC(C)C(=O)NCCC(=O)O Z85914336 [0,1,0,0,0,1|1,0,0]=3 268 B10R0.98 CC(N)C(=O)NCCC(=O)O Z760082274 [0,1,0,0,0,1|1,0,0]=3 269 B10R0.98 CN(C)C(=O)CCCC(=O)O Z361417084 [0,1,0,0,0,1|2,0,0]=4 270 B10R0.98 CN(C)C(=O)CSCC(=O)O Z19691172 [0,1,0,0,0,1|2,0,0]=4 271 B10R0.98 NC(=O)CONC(=O)C(F)F Z1837760767 [0,1,0,0,0,1|2,0,0]=4 272 B10R0.12 CC(C)(C)C(=O)CCC(=O)O Z838955688 [0,2,0,0,0,0|1,0,0]=3 273 B10R0.12 CC(C)(C)C(=O)NCC(=O)O Z85886682 [0,2,0,0,0,0|2,0,0]=4 274 B10R0.12 NC(CCC(=O)O)C(F)(F)F Z2942397371 [0,2,0,0,0,0|1,0,1]=4 275 B10R0.12 O=C(O)CNC(=O)C(F)(F)F Z235363061 [0,2,0,0,0,0|1,0,0]=3 276 B10R0.13 CC(C)C(=O)N(C)CC(=O)O Z85895193 [0,2,0,0,0,0|2,0,0]=4 277 B10R0.93 CC(C)C(=O)NC(C)C(=O)O Z85890230 [0,2,0,0,0,0|2,0,0]=4 278 B10R0.93 C[C@@H](N)C(=O)N[C@H](C)C(=O)O Z829938994 [0,2,0,0,0,0|2,0,0]=4 279 B10R0.32 C=C(CC(=O)O)C(=O)OCC Z1262519977 [0,2,0,0,0,0|1,0,1]=4 280 B10R0.32 CCOC(=O)N(C)CC(=O)O Z64442393 [0,2,0,0,0,0|2,0,0]=4 281 B10R0.32 COCC(=O)N(C)CC(=O)O Z85895324 [0,2,0,0,0,0|2,0,0]=4 282 B10R0.141 COC(=O)C(C)(C)CC(=O)O Z1198342215 [0,2,0,0,0,0|2,0,0]=4 283 B10R0.108 CCOC(=O)CNC(=O)CC Z594035716 [0,2,0,0,0,0|2,0,0]=4 284 B10R0.108 CCOC(=O)CNC(=O)OC Z594037488 [0,2,0,0,0,0|2,0,0]=4 285 B10R0.26 COCC(=O)NC(C)C(=O)O Z85890361 [0,2,0,0,0,0|2,0,0]=4 286 B10R0.47 COC(=O)CC(C)(C)C(=O)O Z1255393158 [0,2,0,0,0,0|2,0,0]=4 287 B10R0.78 CCCNC(=O)CCC(=O)O Z90423791 [0,2,0,0,0,0|1,0,0]=3 288 B10R0.78 NCCCC(=O)NCC(=O)O Z760081522 [0,2,0,0,0,0|2,0,0]=4 289 B10R0.96 CC(N)CC(=O)NCC(=O)O Z760081580 [0,2,0,0,0,0|2,0,0]=4 290 B10R0.96 CN(C)CC(=O)NCC(=O)O Z1262518101 [0,2,0,0,0,0|2,0,0]=4 291 B10R0.96 CN(C)NC(=O)CCC(=O)O Z1255457389 [0,2,0,0,0,0|2,0,0]=4 292 B8R1.3 O=C1CCC(=O)CC1 Z877626718 [1,0,0,1,0,0|1,0,0]=3 293 B8R1.3 O=C1CCC(=O)NC1 Z1198221828 [1,0,0,1,0,0|1,0,0]=3 294 B8R1.3 O=C1CCS(=O)CC1 Z826531086 [1,0,0,1,0,0|2,0,0]=4 295 B8R1.3 O=C1CNC(=O)CN1 Z56854487 [1,0,0,1,0,0|2,0,0]=4 296 B8R1.3 O=C1COC(=O)CO1 Z1201618919 [1,0,0,1,0,0|2,0,0]=4 297 B8R1.50 CC1C(=O)CCC1=O Z104503660 [1,0,0,1,0,0|1,0,0]=3 298 B8R1.50 O=C1CCC(=O)N1O Z56933833 [1,0,0,1,0,0|2,0,0]=4 299 B8R1.7 O=C(O)C1C=CCN1 Z2902023058 [1,0,0,1,0,0|1,0,1]=4 300 B8R1.7 O=C(O)C1CC=CC1 Z1205493626 [1,0,0,1,0,0|1,0,1]=4 301 B8R1.7 O=C(O)C1CCCC1 Z104476116 [1,0,0,1,0,0|1,0,1]=4 302 B8R1.7 O=C(O)C1CCCN1 Z104476886 [1,0,0,1,0,0|1,0,1]=4 303 B8R1.7 O=C(O)C1CCCO1 Z104486102 [1,0,0,1,0,0|1,0,1]=4 304 B8R1.7 O=C(O)C1CCCS1 Z1198330300 [1,0,0,1,0,0|1,0,1]=4 305 B8R1.7 O=C(O)C1CCNC1 Z1741969245 [1,0,0,1,0,0|2,0,0]=4 306 B8R1.7 O=C(O)C1CCOC1 Z381356480 [1,0,0,1,0,0|2,0,0]=4 307 B8R1.7 O=C(O)C1CCSC1 Z1187898499 [1,0,0,1,0,0|2,0,0]=4 308 B8R1.7 O=C(O)C1CSCN1 Z104495996 [1,0,0,1,0,0|2,0,0]=4 309 B8R1.7 O=C(O)[C@@H]1CCCN1 Z756429958 [1,0,0,1,0,0|1,0,1]=4 310 B8R1.7 O=C(O)[C@@H]1CSCN1 Z756440072 [1,0,0,1,0,0|2,0,0]=4 311 B8R1.7 O=C(O)[C@H]1CCCN1 Z933632584 [1,0,0,1,0,0|1,0,1]=4 312 B8R1.7 O=C(O)[C@H]1CSCN1 Z945807988 [1,0,0,1,0,0|2,0,0]=4 313 B8R1.31 N[C@@H]1CC[C@H]1C(=O)O Z2471604870 [1,0,0,1,0,0|1,0,1]=4 314 B8R1.31 O=C(O)C1CCC1F Z2035936452 [1,0,0,1,0,0|0,0,1]=3 315 B8R1.34 O=C(O)CC1CCC1 Z1115947835 [1,0,0,1,0,0|1,0,1]=4 316 B8R1.43 CC[C@@H]1C[C@H]1C(=O)O Z2235790965 [1,0,0,1,0,0|1,0,1]=4 317 B8R1.43 NC[C@@H]1C[C@H]1C(=O)O Z3718352401 [1,0,0,1,0,0|1,0,1]=4 318 B8R1.23 CC1CC(C1)C(=O)O Z1198158393 [1,0,0,1,0,0|1,0,1]=4 319 B8R1.23 CN1CC(C1)C(=O)O Z1198330195 [1,0,0,1,0,0|2,0,0]=4 320 B8R1.23 NC(=O)C1CC(=O)C1 Z1486002682 [1,0,0,1,0,0|1,0,0]=3 321 B8R1.23 N[C@H]1C[C@H](C1)C(=O)O Z360056576 [1,0,0,1,0,0|1,0,1]=4 322 B8R1.23 O=C1CC(C1)C(=O)O Z235344247 [1,0,0,1,0,0|0,0,0]=2 323 B8R1.51 CC1(CCC(=O)O1)C Z854234982 [1,0,0,1,0,0|1,0,1]=4 324 B8R1.77 CC1(CC1C(=O)O)C Z979743336 [1,0,0,1,0,0|1,0,1]=4 325 B10R1.13 C=C1CCC(CC1)C(=O)O Z1205495278 [0,0,0,1,0,1|2,0,0]=4 326 B10R1.13 CC(=O)N1CCC(=O)CC1 Z33618658 [0,0,0,1,0,1|2,0,0]=4 327 B10R1.13 CC1=CCC(CC1)C(=O)O Z1205493665 [0,0,0,1,0,1|2,0,0]=4 328 B10R1.13 NC(=O)C1CCC(=O)NC1 Z458890528 [0,0,0,1,0,1|2,0,0]=4 329 B10R1.13 NC(=O)C1CNC(=O)CN1 Z3282082973 [0,0,0,1,0,1|2,0,0]=4 330 B10R1.13 NC(=O)N1CCC(=O)CC1 Z203241936 [0,0,0,1,0,1|2,0,0]=4 331 B10R1.13 NC1=NCC(CC1)C(=O)O Z2378836818 [0,0,0,1,0,1|2,0,0]=4 332 B10R1.13 O=C1CCC(=NN1)C(=O)O Z56871458 [0,0,0,1,0,1|2,0,0]=4 333 B10R1.13 O=C1CCC(CC1)C(=O)O Z235352395 [0,0,0,1,0,1|1,0,0]=3 334 B10R1.13 O=C1CCC(CN1)C(=O)O Z317054072 [0,0,0,1,0,1|1,0,0]=3 335 B10R1.13 O=C1CNC(CN1)C(=O)O Z1198278656 [0,0,0,1,0,1|1,0,0]=3 336 B10R1.14 COC(=O)C1CNC(=O)O1 Z1203733132 [0,0,0,1,0,1|2,0,0]=4 337 B10R1.54 CC(=O)CC1CCC(=O)N1 Z1416183404 [0,0,0,1,0,1|2,0,0]=4 338 B10R1.54 O=C(O)CC1=NNC(=O)C1 Z381006232 [0,0,0,1,0,1|2,0,0]=4 339 B10R1.54 O=C(O)CC1CNC(=O)C1 Z1203747646 [0,0,0,1,0,1|2,0,0]=4 340 B10R1.54 O=C(O)CC1COC(=O)C1 Z1205494290 [0,0,0,1,0,1|2,0,0]=4 341 B10R1.194 CN1C(=O)CCC1C(=O)O Z1021465860 [0,0,0,1,0,1|2,0,0]=4 342 B10R1.194 CN1C(=O)NCC1C(=O)O Z1203832384 [0,0,0,1,0,1|2,0,0]=4 343 B10R1.194 CN1C(=O)NC[C@H]1C(=O)O Z1504684863 [0,0,0,1,0,1|2,0,0]=4 344 B10R1.194 CN1C(=O)OCC1C(=O)O Z1813205659 [0,0,0,1,0,1|2,0,0]=4 345 B10R1.408 COC(=O)C1CC1C(=O)O Z1065630378 [0,0,0,1,0,1|2,0,0]=4 346 B10R1.58 CN1CC(CC1=O)C(=O)O Z57472350 [0,1,0,1,0,0|2,0,0]=4 347 B10R1.58 O=C(O)C1CC(=O)N(C1)O Z1205496168 [0,1,0,1,0,0|2,0,0]=4 348 B10R1.211 O=C(O)CCC(=O)C1CC1 Z838955870 [0,1,0,1,0,0|1,0,0]=3 349 B10R1.211 O=C(O)CNC(=O)C1CC1 Z85887287 [0,1,0,1,0,0|2,0,0]=4 350 B10R1.359 O=C(O)C1CCS(=O)(=O)C1 Z104341242 [0,1,0,1,0,0|2,0,0]=4 351 B10R1.470 CC1(CNC(=O)C1)C(=O)O Z1642347436 [0,1,0,1,0,0|2,0,0]=4 352 B10R1.470 C[C@@]1(CCC(=O)N1)C(=O)O Z2740745597 [0,1,0,1,0,0|2,0,0]=4 353 B10R1.64 O=C(O)CN1CCCC1=O Z57980672 [0,1,0,1,0,0|2,0,0]=4 354 B10R1.64 O=C(O)CN1CCOC1=O Z323040332 [0,1,0,1,0,0|2,0,0]=4 355 B10R1.64 O=C(O)CN1CCSC1=O Z90122427 [0,1,0,1,0,0|2,0,0]=4 356 B10R1.64 O=C(O)CN1CSCC1=O Z56347574 [0,1,0,1,0,0|2,0,0]=4 357 B10R1.113 O=C1CC(CCN1)C(=O)O Z1203735095 [0,1,0,1,0,0|1,0,0]=3 358 B10R1.113 O=C1CCC[C@@H](N1)C(=O)O Z1198182319 [0,1,0,1,0,0|2,0,0]=4 359 B10R1.113 O=C1CSCC(N1)C(=O)O Z359515788 [0,1,0,1,0,0|2,0,0]=4 360 B10R1.113 O=C1NC(CCO1)C(=O)O Z1509031012 [0,1,0,1,0,0|2,0,0]=4 361 B10R1.59 CC1CC(=O)NC1C(=O)O Z1198179510 [0,1,0,1,0,0|2,0,0]=4 362 B10R1.59 CC1OC(=O)NC1C(=O)O Z1203735062 [0,1,0,1,0,0|2,0,0]=4 363 B6R0.2 C/C(=C/C(=O)O)/I Z1508917269 [1,0,0,0,1,0|1,0,1]=4 364 B6R0.2 C=C(C)CC(=O)O Z295890066 [1,0,0,0,1,0|1,0,0]=3 365 B6R0.2 CC(=CC(=O)O)C Z104480144 [1,0,0,0,1,0|1,0,1]=4 366 B6R0.2 CC(=O)NC(=O)N Z104476284 [1,0,0,0,1,0|2,0,0]=4 367 B6R0.2 CC(C)CC(=O)O Z104474910 [1,0,0,0,1,0|1,0,1]=4 368 B6R0.2 CC(N)CC(=O)O Z147647144 [1,0,0,0,1,0|1,0,1]=4 369 B6R0.2 CN(C)CC(=O)O Z235580496 [1,0,0,0,1,0|2,0,0]=4 370 B6R0.2 CS(=O)CC(=O)N Z1203581973 [1,0,0,0,1,0|2,0,0]=4 371 B6R0.2 C[C@H](N)CC(=O)O Z1741969208 [1,0,0,0,1,0|1,0,1]=4 372 B6R0.2 NC(=O)CC(=O)N Z104473780 [1,0,0,0,1,0|2,0,0]=4 373 B6R0.2 NC(=O)CC(=O)O Z963467736 [1,0,0,0,1,0|1,0,0]=3 374 B6R0.2 O=C(O)CC(=O)O Z57965450 [1,0,0,0,1,0|1,0,0]=3 375 B6R0.3 NNC(=O)C(=O)O Z3068042919 [0,0,0,0,2,0|2,0,0]=4 376 B6R0.3 O=C(O)C(=O)CBr Z1079181768 [0,0,0,0,2,0|0,1,0]=3 377 B10R0.55 CC(=O)NCCNC(=O)CCl Z147651640 [0,0,0,0,0,2|1,1,0]=4 378 B10R0.55 CNC(=O)CCCCC(=O)O Z429593536 [0,0,0,0,0,2|2,0,0]=4 379 B10R0.55 COC(=O)CCCCC(=O)O Z1255485264 [0,0,0,0,0,2|2,0,0]=4 380 B10R0.55 COC(=O)CSCCC(=O)O Z54688741 [0,0,0,0,0,2|2,0,0]=4 381 B10R0.55 COC(=O)NCCCC(=O)O Z319610262 [0,0,0,0,0,2|2,0,0]=4 382 B10R0.55 NCC(=O)CCCCC(=O)O Z1262545972 [0,0,0,0,0,2|1,0,0]=3