0 B8R0.2 C=CC(C)C(C)C(=O)O Z1205494257 [0,0,0,0,0,0|3,0,1]=4 1 B8R0.2 CC(CN)C(F)C(=O)O Z3556611783 [0,0,0,0,0,0|3,0,0]=3 2 B8R0.2 CCC(C)C(=O)C(=O)O Z1205493610 [0,0,0,0,0,0|2,0,2]=4 3 B8R0.2 CCC(C)C(C)C(=O)O Z792363910 [0,0,0,0,0,0|3,0,0]=3 4 B8R0.2 CCC(C)C(N)C(=O)N Z56979347 [0,0,0,0,0,0|4,0,0]=4 5 B8R0.2 CCC(C)C(N)C(=O)O Z104473608 [0,0,0,0,0,0|3,0,0]=3 6 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O Z1203578023 [0,0,0,0,0,0|3,0,0]=3 7 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O Z1203578040 [0,0,0,0,0,0|3,0,0]=3 8 B8R0.2 CC[C@@H](O)[C@@H](C)C(=O)O Z1205494177 [0,0,0,0,0,0|2,0,0]=2 9 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O Z1201618644 [0,0,0,0,0,0|3,0,0]=3 10 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O Z756427442 [0,0,0,0,0,0|3,0,0]=3 11 B8R0.2 COC(C)C(O)C(=O)O Z1509040637 [0,0,0,0,0,0|3,0,0]=3 12 B8R0.2 CSC(C)C(N)C(=O)O Z4511736963 [0,0,0,0,0,0|4,0,0]=4 13 B8R0.2 CSC(C)C(O)C(=O)O Z2787457174 [0,0,0,0,0,0|3,0,0]=3 14 B8R0.2 NC[C@@H](O)[C@@H](O)C(=O)O Z3270796459 [0,0,0,0,0,0|1,0,0]=1 15 B7R0.2 CC(CN)CC(=O)O Z1436472873 [1,0,0,0,0,0|2,0,0]=3 16 B7R0.2 CCC(C)CC(=O)O Z352782882 [1,0,0,0,0,0|2,0,0]=3 17 B7R0.2 CCC(N)CC(=O)O Z1708090940 [1,0,0,0,0,0|2,0,0]=3 18 B7R0.2 CCN(C)CC(=O)O Z1459897022 [1,0,0,0,0,0|3,0,0]=4 19 B7R0.2 COC(C)CC(=O)O Z431536426 [1,0,0,0,0,0|3,0,0]=4 20 B7R0.2 NCC(O)CC(=O)O Z1255390571 [1,0,0,0,0,0|1,0,0]=2 21 B7R0.2 NC[C@@H](O)CC(=O)O Z1203578293 [1,0,0,0,0,0|1,0,0]=2 22 B7R0.2 NC[C@H](O)CC(=O)O Z1198160294 [1,0,0,0,0,0|1,0,0]=2 23 B7R0.5 C/C=C/C(O)C(=O)O Z2515207189 [1,0,0,0,0,0|1,0,2]=4 24 B7R0.5 C=CCC(N)C(=O)O Z317024964 [1,0,0,0,0,0|2,0,1]=4 25 B7R0.5 C=CC[C@@H](N)C(=O)O Z1374884973 [1,0,0,0,0,0|2,0,1]=4 26 B7R0.5 CC(C)C(O)CCO Z1532770488 [1,0,0,0,0,0|2,0,1]=4 27 B7R0.5 CC(CCN)C(=O)O Z2298167292 [1,0,0,0,0,0|2,0,0]=3 28 B7R0.5 CCCC(C)C(=O)O Z104477112 [1,0,0,0,0,0|2,0,0]=3 29 B7R0.5 CCCC(N)C(=O)O Z317024724 [1,0,0,0,0,0|2,0,0]=3 30 B7R0.5 CCC[C@@H](N)C(=O)O Z763365012 [1,0,0,0,0,0|2,0,0]=3 31 B7R0.5 CCC[C@H](N)C(=O)O Z1033300662 [1,0,0,0,0,0|2,0,0]=3 32 B7R0.5 CCNC(C)C(=O)O Z3181996310 [1,0,0,0,0,0|3,0,0]=4 33 B7R0.5 CCOC(C)C(=O)O Z316258934 [1,0,0,0,0,0|3,0,0]=4 34 B7R0.5 CNCC(C)C(=O)O Z1270387301 [1,0,0,0,0,0|3,0,0]=4 35 B7R0.5 COCC(C)C(=O)O Z431541094 [1,0,0,0,0,0|3,0,0]=4 36 B7R0.5 COCC(N)C(=O)O Z1613478163 [1,0,0,0,0,0|3,0,0]=4 37 B7R0.5 CSCC(C)C(=O)O Z732206684 [1,0,0,0,0,0|3,0,0]=4 38 B7R0.5 CSCC(N)C(=O)O Z317025996 [1,0,0,0,0,0|3,0,0]=4 39 B7R0.5 NC(CCF)C(=O)O Z2470036329 [1,0,0,0,0,0|2,0,0]=3 40 B7R0.5 NC(CCO)C(=O)O Z234896487 [1,0,0,0,0,0|1,0,0]=2 41 B7R0.5 NCCC(F)C(=O)O Z3235903750 [1,0,0,0,0,0|2,0,0]=3 42 B7R0.5 NCC[C@H](N)C(=O)O Z1741978716 [1,0,0,0,0,0|2,0,0]=3 43 B7R0.5 NCC[C@H](O)C(=O)O Z1203578154 [1,0,0,0,0,0|1,0,0]=2 44 B7R0.5 N[C@@H](CCO)C(=O)O Z1172369006 [1,0,0,0,0,0|1,0,0]=2 45 B7R0.5 N[C@H](CCO)C(=O)O Z608345098 [1,0,0,0,0,0|1,0,0]=2 46 B7R0.10 OC[C@H](O)[C@H](O)CO Z1203161930 [1,0,0,0,0,0|0,0,1]=2 47 B7R0.16 CC(C(=O)O)C(=O)O Z787653408 [1,0,0,0,0,0|1,0,2]=4 48 B7R0.16 CC(C)C(Br)C(=O)O Z203888738 [1,0,0,0,0,0|2,0,0]=3 49 B7R0.16 CC(C)C(C)C(=O)O Z756391682 [1,0,0,0,0,0|2,0,0]=3 50 B7R0.16 CC(C)C(Cl)C(=O)O Z336080700 [1,0,0,0,0,0|2,0,0]=3 51 B7R0.16 CC(C)C(N)C(=O)N Z1266823200 [1,0,0,0,0,0|3,0,0]=4 52 B7R0.16 CC(C)C(N)C(=O)O Z57127382 [1,0,0,0,0,0|2,0,0]=3 53 B7R0.16 CC(C)C(S)C(=O)O Z808230896 [1,0,0,0,0,0|1,1,0]=3 54 B7R0.16 CC(C)[C@@H](N)C(=O)N Z1198153018 [1,0,0,0,0,0|3,0,0]=4 55 B7R0.16 CC(C)[C@@H](N)C(=O)O Z813018028 [1,0,0,0,0,0|2,0,0]=3 56 B7R0.16 CC(C)[C@H](N)C(=O)O Z756430564 [1,0,0,0,0,0|2,0,0]=3 57 B7R0.16 CC(N)C(C)C(=O)O Z1198162847 [1,0,0,0,0,0|2,0,0]=3 58 B7R0.16 CC(O)C(C)C(=O)O Z982137146 [1,0,0,0,0,0|1,0,0]=2 59 B7R0.16 CC(O)C(O)C(C)O Z1896181589 [1,0,0,0,0,0|1,0,1]=3 60 B7R0.16 C[C@@H](C(=O)O)N(C)C Z1350606494 [1,0,0,0,0,0|3,0,0]=4 61 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O Z1201618669 [1,0,0,0,0,0|1,0,0]=2 62 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O Z813019058 [1,0,0,0,0,0|1,0,0]=2 63 B7R0.16 C[C@H](C(=O)O)N(C)C Z1205493968 [1,0,0,0,0,0|3,0,0]=4 64 B7R0.16 C[C@H](O)[C@H](N)C(=O)O Z1162448524 [1,0,0,0,0,0|1,0,0]=2 65 B7R0.16 O=C(O)C(O)C(=O)O Z90123595 [1,0,0,0,0,0|0,0,2]=3 66 B9R0.6 CCCC(C)C(N)C(=O)O Z905051876 [0,1,0,0,0,0|3,0,0]=4 67 B9R0.6 COCC(C)C(C)C(=O)O Z1321942658 [0,1,0,0,0,0|2,0,0]=3 68 B9R0.27 CCC(C)C(N)C(=O)OC Z90123616 [0,1,0,0,0,0|3,0,0]=4 69 B9R0.27 CCC(N)C(O)C(=O)OC Z2232973431 [0,1,0,0,0,0|2,0,0]=3 70 B9R0.27 CCC(O)C(C)C(=O)OC Z982132706 [0,1,0,0,0,0|2,0,0]=3 71 B9R0.27 O=C[C@H](O)[C@@H](O)[C@@H](O)CO Z1201619244 [0,1,0,0,0,0|0,0,1]=2 72 B9R0.27 O=C[C@H](O)[C@@H](O)[C@H](O)CO Z1255438834 [0,1,0,0,0,0|0,0,1]=2 73 B9R0.27 O=C[C@H](O)[C@H](O)[C@H](O)CO Z1255372712 [0,1,0,0,0,0|0,0,1]=2 74 B9R0.28 CCC(N)C(C)(C)C(=O)O Z1262517126 [0,1,0,0,0,0|3,0,0]=4 75 B9R0.28 CCC(O)C(F)(F)C(=O)O Z982139396 [0,1,0,0,0,0|2,0,0]=3 76 B9R0.29 CCC(C)C(NC)C(=O)O Z2472857058 [0,1,0,0,0,0|3,0,0]=4 77 B9R0.32 CC(C)(CO)[C@@H](O)C(=O)O Z1205493806 [0,1,0,0,0,0|1,0,0]=2 78 B9R0.32 CCC(C)(C)C(N)C(=O)O Z2429425649 [0,1,0,0,0,0|3,0,0]=4 79 B9R0.32 CCC(C)(O)C(O)C(=O)O Z1205494592 [0,1,0,0,0,0|1,0,0]=2 80 B9R0.41 CCC(CC)C(N)C(=O)O Z1269638502 [0,1,0,0,0,0|3,0,0]=4 81 B9R0.79 CC(C(=O)O)C(C)C(=O)O Z1205493640 [0,1,0,0,0,0|2,0,1]=4 82 B9R0.79 CC(C)C(C)C(N)C(=O)O Z1203580293 [0,1,0,0,0,0|3,0,0]=4 83 B9R0.79 CC(C)C(N)C(O)C(=O)O Z1203578698 [0,1,0,0,0,0|2,0,0]=3 84 B9R0.79 O=C(O)C(O)C(O)C(=O)O Z104473036 [0,1,0,0,0,0|0,0,1]=2 85 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O Z1147451575 [0,1,0,0,0,0|0,0,1]=2 86 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O Z1147451717 [0,1,0,0,0,0|0,0,1]=2 87 B9R0.79 O=C(O)[C@H](S)[C@H](S)C(=O)O Z1255431202 [0,1,0,0,0,0|0,2,1]=4 88 B9R1.3 O[C@H]1CNC[C@H]([C@H]1O)O Z1203732389 [0,0,0,1,0,0|2,0,1]=4 89 B9R1.41 CC1CCCC1C(=O)O Z1205493876 [0,0,0,1,0,0|3,0,0]=4 90 B9R1.41 CC1CCNC1C(=O)O Z1708090072 [0,0,0,1,0,0|3,0,0]=4 91 B9R1.41 NC(=O)[C@H]1OCC[C@H]1N Z3719404582 [0,0,0,1,0,0|3,0,0]=4 92 B9R1.41 NC1CCCC1C(=O)O Z1250132738 [0,0,0,1,0,0|3,0,0]=4 93 B9R1.41 N[C@@H]1CCC[C@H]1C(=O)O Z2568674579 [0,0,0,1,0,0|3,0,0]=4 94 B9R1.41 N[C@@H]1CCO[C@@H]1C(=O)O Z2937968219 [0,0,0,1,0,0|2,0,0]=3 95 B9R1.41 N[C@H]1CCC[C@H]1C(=O)O Z2327569946 [0,0,0,1,0,0|3,0,0]=4 96 B9R1.41 O=C(O)C1CCCC1O Z1080722426 [0,0,0,1,0,0|2,0,0]=3 97 B9R1.41 O=C(O)[C@@H]1NCC[C@H]1F Z3305005618 [0,0,0,1,0,0|3,0,0]=4 98 B9R1.96 NC[C@@H]1CC[C@@H]1C(=O)O Z4659668967 [0,0,0,1,0,0|3,0,0]=4 99 B9R1.110 CC(C(=O)O)C1CCC1 Z1198237996 [0,0,0,1,0,0|3,0,0]=4 100 B9R1.110 CC(C(=O)O)C1CNC1 Z1741794178 [0,0,0,1,0,0|3,0,0]=4 101 B9R1.110 NC(C(=O)O)C1CCC1 Z1309515310 [0,0,0,1,0,0|3,0,0]=4 102 B9R1.110 O=C(O)C(O)C1CCC1 Z1205496047 [0,0,0,1,0,0|2,0,0]=3 103 B9R1.111 CC(C(=O)O)C1(CC1)N Z2327568962 [0,0,0,1,0,0|3,0,0]=4 104 B9R1.111 CC1(CC1)C(N)C(=O)O Z2940229290 [0,0,0,1,0,0|3,0,0]=4 105 B9R1.127 CCC1(CC1C(=O)O)C Z979743330 [0,0,0,1,0,0|3,0,0]=4 106 B9R1.132 N[C@H]1C(=O)OC[C@H]1CO Z4342606943 [0,0,0,1,0,0|2,0,0]=3 107 B9R1.132 OC[C@@H]1NC[C@H]([C@H]1O)O Z4452704152 [0,0,0,1,0,0|2,0,1]=4 108 B9R0.23 CCC(C)C(O)CC(=O)O Z982132268 [0,0,0,0,0,1|2,0,0]=3 109 B9R0.42 CCC(C)CC(N)C(=O)O Z2306603552 [0,0,0,0,0,1|3,0,0]=4 110 B9R0.42 O=C(O)C(O)CC(O)CO Z1262514590 [0,0,0,0,0,1|0,0,0]=1 111 B6R0.1 C=CCC(N)CO Z1815149150 [2,0,0,0,0,0|2,0,0]=4 112 B6R0.1 C=CCC(O)CC Z808662120 [2,0,0,0,0,0|2,0,0]=4 113 B6R0.1 CCC(O)CCO Z1198157972 [2,0,0,0,0,0|1,0,1]=4 114 B6R0.1 CNC[C@H](O)CO Z600533638 [2,0,0,0,0,0|2,0,0]=4 115 B6R0.1 CSCC(O)CO Z1126770422 [2,0,0,0,0,0|2,0,0]=4 116 B6R0.2 C=C(C)CC(=O)O Z295890066 [2,0,0,0,0,0|1,0,1]=4 117 B6R0.2 CC(=O)CC(C)N Z57329385 [2,0,0,0,0,0|2,0,0]=4 118 B6R0.2 CC(C)CC(=O)N Z33546511 [2,0,0,0,0,0|2,0,0]=4 119 B6R0.2 CC(C)CC(=O)O Z104474910 [2,0,0,0,0,0|1,0,0]=3 120 B6R0.2 CC(N)CC(=O)N Z594220690 [2,0,0,0,0,0|2,0,0]=4 121 B6R0.2 CC(N)CC(=O)O Z147647144 [2,0,0,0,0,0|1,0,0]=3 122 B6R0.2 CN(C)CC(=O)O Z235580496 [2,0,0,0,0,0|2,0,0]=4 123 B6R0.2 C[C@H](N)CC(=O)O Z1741969208 [2,0,0,0,0,0|1,0,0]=3 124 B6R0.2 O=C(O)CC(=O)O Z57965450 [2,0,0,0,0,0|0,0,2]=4 125 B6R0.4 C#CCCC(=O)O Z295890062 [2,0,0,0,0,0|1,0,1]=4 126 B6R0.4 C=CCCC(=O)O Z995028722 [2,0,0,0,0,0|1,0,1]=4 127 B6R0.4 CCCCC(=O)N Z104476278 [2,0,0,0,0,0|2,0,0]=4 128 B6R0.4 CCCCC(=O)O Z104473312 [2,0,0,0,0,0|1,0,0]=3 129 B6R0.4 CCNCC(=O)O Z744593094 [2,0,0,0,0,0|2,0,0]=4 130 B6R0.4 CCOCC(=O)O Z104495232 [2,0,0,0,0,0|2,0,0]=4 131 B6R0.4 COCCC(=O)O Z285184634 [2,0,0,0,0,0|2,0,0]=4 132 B6R0.4 CSCCC(=O)O Z54719251 [2,0,0,0,0,0|2,0,0]=4 133 B6R0.4 NC(=O)CCCO Z1203578394 [2,0,0,0,0,0|1,0,0]=3 134 B6R0.4 NC(=O)OCCO Z1198158440 [2,0,0,0,0,0|2,0,0]=4 135 B6R0.4 NCCCC(=O)N Z398513418 [2,0,0,0,0,0|2,0,0]=4 136 B6R0.4 NCCCC(=O)O Z104475620 [2,0,0,0,0,0|1,0,0]=3 137 B6R0.4 NCCCS(=O)O Z1203579399 [2,0,0,0,0,0|2,0,0]=4 138 B6R0.4 O=C(O)/C=C/CO Z3178016098 [2,0,0,0,0,0|0,0,2]=4 139 B6R0.4 O=C(O)C#CCO Z1198169479 [2,0,0,0,0,0|0,0,2]=4 140 B6R0.4 O=C(O)CCCS Z147642510 [2,0,0,0,0,0|0,1,0]=3 141 B6R0.3 CC(CN)C(=O)O Z431542704 [2,0,0,0,0,0|2,0,0]=4 142 B6R0.3 CC(CO)C(=O)O Z431541400 [2,0,0,0,0,0|1,0,0]=3 143 B6R0.3 CCC(C)C(=O)N Z270978420 [2,0,0,0,0,0|2,0,0]=4 144 B6R0.3 CCC(C)C(=O)O Z237374874 [2,0,0,0,0,0|1,0,0]=3 145 B6R0.3 CCC(N)C(=O)O Z104495144 [2,0,0,0,0,0|1,0,0]=3 146 B6R0.3 CCC(O)C(=O)N Z965049008 [2,0,0,0,0,0|1,0,0]=3 147 B6R0.3 CCC(O)C(=O)O Z246073650 [2,0,0,0,0,0|0,0,0]=2 148 B6R0.3 CCC(O)C(C)O Z1251352132 [2,0,0,0,0,0|1,0,1]=4 149 B6R0.3 CC[C@@H](N)C(=O)O Z904976986 [2,0,0,0,0,0|1,0,0]=3 150 B6R0.3 CC[C@H](C)C(=O)O Z1205493564 [2,0,0,0,0,0|1,0,0]=3 151 B6R0.3 CC[C@H](N)C(=O)O Z1741965569 [2,0,0,0,0,0|1,0,0]=3 152 B6R0.3 CNC(C)C(=O)O Z1278590830 [2,0,0,0,0,0|2,0,0]=4 153 B6R0.3 COC(C)C(=O)O Z316258898 [2,0,0,0,0,0|2,0,0]=4 154 B6R0.3 CSC(C)C(=O)O Z149191750 [2,0,0,0,0,0|2,0,0]=4 155 B6R0.3 NC(CO)C(=O)O Z57396986 [2,0,0,0,0,0|1,0,0]=3 156 B6R0.3 NC(CS)C(=O)O Z966690626 [2,0,0,0,0,0|1,1,0]=4 157 B6R0.3 NCC(N)C(=O)O Z2465863279 [2,0,0,0,0,0|2,0,0]=4 158 B6R0.3 NCC(O)C(=O)N Z1889902538 [2,0,0,0,0,0|2,0,0]=4 159 B6R0.3 NC[C@@H](F)C(=O)O Z2695741427 [2,0,0,0,0,0|2,0,0]=4 160 B6R0.3 N[C@@H](CO)C(=O)O Z756440058 [2,0,0,0,0,0|1,0,0]=3 161 B6R0.3 N[C@@H](CS)C(=O)O Z760035162 [2,0,0,0,0,0|1,1,0]=4 162 B6R0.3 N[C@H](CO)C(=O)O Z1070067572 [2,0,0,0,0,0|1,0,0]=3 163 B8R0.5 CC(CCN)CC(=O)O Z1442184827 [1,1,0,0,0,0|2,0,0]=4 164 B8R0.5 CCCC(C)CC(=O)O Z352782810 [1,1,0,0,0,0|2,0,0]=4 165 B8R0.5 CCCC(O)CC(=O)O Z982132146 [1,1,0,0,0,0|1,0,0]=3 166 B8R0.5 CCNC(C)CC(=O)O Z1259161935 [1,1,0,0,0,0|2,0,0]=4 167 B8R0.5 COCC(C)CC(=O)O Z992443864 [1,1,0,0,0,0|1,0,0]=3 168 B8R0.16 CC(=O)NC(CO)CO Z1203731713 [1,1,0,0,0,0|2,0,0]=4 169 B8R0.16 CCC(CC)CC(=O)O Z352782266 [1,1,0,0,0,0|2,0,0]=4 170 B8R0.16 CCC(CN)CC(=O)O Z1436181093 [1,1,0,0,0,0|2,0,0]=4 171 B8R0.16 COC(CN)CC(=O)O Z1827898018 [1,1,0,0,0,0|1,0,0]=3 172 B8R0.23 CC(C)C(C)CC(=O)O Z234897253 [1,1,0,0,0,0|2,0,0]=4 173 B8R0.23 CC(C)C(N)CC(=O)O Z975823290 [1,1,0,0,0,0|2,0,0]=4 174 B8R0.23 NC(CC(=O)O)C(=O)O Z104474760 [1,1,0,0,0,0|1,0,1]=4 175 B8R0.23 N[C@@H](CC(=O)O)C(=O)O Z995084132 [1,1,0,0,0,0|1,0,1]=4 176 B8R0.23 N[C@H](CC(=O)O)C(=O)O Z1079451886 [1,1,0,0,0,0|1,0,1]=4 177 B8R0.23 O=C(O)CC(O)C(=O)O Z104473230 [1,1,0,0,0,0|0,0,1]=3 178 B8R0.23 O=C(O)CC(S)C(=O)O Z104478826 [1,1,0,0,0,0|0,1,1]=4 179 B8R0.23 O=C(O)C[C@@H](O)C(=O)O Z1205493568 [1,1,0,0,0,0|0,0,1]=3 180 B8R0.23 O=C(O)C[C@H](O)C(=O)O Z1201618618 [1,1,0,0,0,0|0,0,1]=3 181 B8R0.24 O=S(=O)(O)CC(O)CO Z1896291473 [1,1,0,0,0,0|1,0,0]=3 182 B8R0.34 CC(C)(CN)CC(=O)O Z1723849148 [1,1,0,0,0,0|2,0,0]=4 183 B8R0.34 CC(O)(CN)CC(=O)O Z2379087949 [1,1,0,0,0,0|1,0,0]=3 184 B8R0.34 CCC(C)(C)CC(=O)O Z1198160089 [1,1,0,0,0,0|2,0,0]=4 185 B8R0.3 CCCC(N)C(=O)NO Z1184862965 [1,1,0,0,0,0|2,0,0]=4 186 B8R0.3 CCCC(N)C(=O)OC Z1592042299 [1,1,0,0,0,0|2,0,0]=4 187 B8R0.3 COC(=O)C(C)CCN Z3025061158 [1,1,0,0,0,0|2,0,0]=4 188 B8R0.3 COC(=O)N(C)CCO Z371625398 [1,1,0,0,0,0|2,0,0]=4 189 B8R0.8 C=CCCC(N)C(=O)O Z1703167872 [1,1,0,0,0,0|2,0,0]=4 190 B8R0.8 CCCCC(C)C(=O)O Z756390480 [1,1,0,0,0,0|2,0,0]=4 191 B8R0.8 CCCCC(N)C(=O)O Z57127434 [1,1,0,0,0,0|2,0,0]=4 192 B8R0.8 CCCCC(O)C(=O)O Z803065156 [1,1,0,0,0,0|1,0,0]=3 193 B8R0.8 CCCC[C@@H](N)C(=O)O Z1203578064 [1,1,0,0,0,0|2,0,0]=4 194 B8R0.8 CCCC[C@H](N)C(=O)O Z1203162297 [1,1,0,0,0,0|2,0,0]=4 195 B8R0.8 CCOCC(C)C(=O)O Z431541098 [1,1,0,0,0,0|2,0,0]=4 196 B8R0.8 CCOC[C@@H](N)C(=O)O Z2418414224 [1,1,0,0,0,0|2,0,0]=4 197 B8R0.8 COCCC(C)C(=O)O Z756390554 [1,1,0,0,0,0|1,0,0]=3 198 B8R0.8 COCCC(N)C(=O)O Z317025018 [1,1,0,0,0,0|1,0,0]=3 199 B8R0.8 CSCCC(N)C(=O)O Z57127440 [1,1,0,0,0,0|1,1,0]=4 200 B8R0.8 CSCCC(O)C(=O)O Z788000926 [1,1,0,0,0,0|0,1,0]=3 201 B8R0.8 CSCC[C@@H](N)C(=O)O Z1147215595 [1,1,0,0,0,0|1,1,0]=4 202 B8R0.8 CSCC[C@H](N)C(=O)O Z756440050 [1,1,0,0,0,0|1,1,0]=4 203 B8R0.8 NCCCC(N)C(=O)O Z104476736 [1,1,0,0,0,0|2,0,0]=4 204 B8R0.8 NCCC[C@@H](N)C(=O)O Z1276446907 [1,1,0,0,0,0|2,0,0]=4 205 B8R0.8 NCCC[C@H](N)C(=O)O Z991547388 [1,1,0,0,0,0|2,0,0]=4 206 B8R0.8 NOCC[C@H](N)C(=O)O Z2941378358 [1,1,0,0,0,0|1,0,0]=3 207 B8R0.8 O=C([O-])C(O)CCCO Z2510259022 [1,1,0,0,0,0|0,0,1]=3 208 B8R0.12 CC(C)(CCN)C(=O)O Z1198151185 [1,1,0,0,0,0|2,0,0]=4 209 B8R0.12 CC(C)(CCO)C(=O)[O-] Z2939606946 [1,1,0,0,0,0|1,0,1]=4 210 B8R0.12 CC(N)(CCF)C(=O)O Z2509305784 [1,1,0,0,0,0|2,0,0]=4 211 B8R0.12 CCCC(C)(N)C(=O)O Z317024732 [1,1,0,0,0,0|2,0,0]=4 212 B8R0.12 CCCC(C)(O)C(=O)O Z788000960 [1,1,0,0,0,0|1,0,0]=3 213 B8R0.12 COCC(C)(O)C(=O)O Z992448466 [1,1,0,0,0,0|2,0,0]=4 214 B8R0.12 NCCC(F)(F)C(=O)O Z2310718931 [1,1,0,0,0,0|2,0,0]=4 215 B8R0.15 CCCC(CC)C(=O)O Z756391368 [1,1,0,0,0,0|2,0,0]=4 216 B8R0.15 CCCC(CN)C(=O)O Z970060188 [1,1,0,0,0,0|2,0,0]=4 217 B8R0.15 CCCC(OC)C(=O)O Z1201627136 [1,1,0,0,0,0|1,0,0]=3 218 B8R0.15 CCNC(CO)C(=O)O Z4780865118 [1,1,0,0,0,0|2,0,0]=4 219 B8R0.18 CC(C)C(CN)C(=O)O Z1259162105 [1,1,0,0,0,0|2,0,0]=4 220 B8R0.18 CC(C)C(CO)C(=O)O Z1205494781 [1,1,0,0,0,0|1,0,0]=3 221 B8R0.18 CSC(C(=O)O)C(C)C Z732206602 [1,1,0,0,0,0|1,1,0]=4 222 B8R0.27 CC(C(=O)O)C(C)(C)C Z792377250 [1,1,0,0,0,0|2,0,0]=4 223 B8R0.27 CC(C(=O)O)C(C)(F)F Z2216264420 [1,1,0,0,0,0|2,0,0]=4 224 B8R0.27 CC(C)(C)C(N)C(=O)O Z217166134 [1,1,0,0,0,0|2,0,0]=4 225 B8R0.27 CC(C)(C)C(O)C(=O)O Z803056544 [1,1,0,0,0,0|1,0,0]=3 226 B8R0.27 CC(C)(C)[C@H](N)C(=O)O Z425412414 [1,1,0,0,0,0|2,0,0]=4 227 B8R0.27 CC(C)(O)C(O)C(=O)O Z1205493888 [1,1,0,0,0,0|0,0,0]=2 228 B8R0.27 CC(C)(O)[C@@H](O)C(=O)O Z1205494143 [1,1,0,0,0,0|0,0,0]=2 229 B8R0.27 CC(C)(S)C(N)C(=O)O Z203244248 [1,1,0,0,0,0|1,1,0]=4 230 B8R0.27 CC(C)(S)[C@@H](N)C(=O)O Z234896485 [1,1,0,0,0,0|1,1,0]=4 231 B8R0.27 CC(C)(S)[C@H](N)C(=O)O Z359371356 [1,1,0,0,0,0|1,1,0]=4 232 B8R0.27 CC(O)C(O)P(=O)(O)O Z2050515563 [1,1,0,0,0,0|1,0,0]=3 233 B8R0.27 CP(=O)(C)C(O)C(=O)O Z1262512998 [1,1,0,0,0,0|1,0,1]=4 234 B8R0.27 O=C(O)C(O)C(F)(F)F Z3225872563 [1,1,0,0,0,0|2,0,0]=4 235 B8R0.37 CC(C)C(C)(C)C(=O)O Z1198160164 [1,1,0,0,0,0|2,0,0]=4 236 B8R0.37 CC(C)C(C)(O)C(=O)O Z991569008 [1,1,0,0,0,0|1,0,0]=3 237 B8R0.37 CC(O)C(C)(N)C(=O)O Z2768110660 [1,1,0,0,0,0|1,0,0]=3 238 B8R0.37 CC(O)C(C)(O)C(=O)O Z1205494313 [1,1,0,0,0,0|0,0,0]=2 239 B8R0.37 CC(O)C(C)(O)C(C)O Z1896353427 [1,1,0,0,0,0|1,0,1]=4 240 B10R0.72 CCC(CO)NC(C)C(=O)O Z852758198 [0,1,0,0,0,1|2,0,0]=4 241 B10R0.81 CCCCC(N)C(O)C(=O)O Z1238572379 [0,2,0,0,0,0|2,0,0]=4 242 B10R0.154 CC(C)(C)C(O)C(N)C(=O)O Z4351247763 [0,2,0,0,0,0|2,0,0]=4 243 B10R0.154 NC(C(=O)O)C(O)C(F)(F)F Z56767333 [0,2,0,0,0,0|2,0,0]=4 244 B10R0.117 CC(C)C(O)C(C)(C)C(=O)O Z982140642 [0,2,0,0,0,0|2,0,0]=4 245 B10R0.117 CC(C)C(O)C(F)(F)C(=O)O Z982139518 [0,2,0,0,0,0|2,0,0]=4 246 B10R0.117 CC(O)(C(F)F)C(N)C(=O)O Z3759788258 [0,2,0,0,0,0|2,0,0]=4 247 B8R1.1 NCC1COC(=O)C1 Z1262663655 [1,0,0,1,0,0|2,0,0]=4 248 B8R1.1 O=C1CC(CN1)CO Z1201625841 [1,0,0,1,0,0|2,0,0]=4 249 B8R1.1 O=C1N[C@H](CO1)CO Z1203731623 [1,0,0,1,0,0|2,0,0]=4 250 B8R1.4 O=C1CC(CCN1)O Z1198221829 [1,0,0,1,0,0|2,0,0]=4 251 B8R1.31 N[C@@H]1CC[C@H]1C(=O)O Z2471604870 [1,0,0,1,0,0|2,0,0]=4 252 B8R1.31 O=C(O)C1CCC1F Z2035936452 [1,0,0,1,0,0|2,0,0]=4 253 B8R1.34 O=C(O)CC1CCC1 Z1115947835 [1,0,0,1,0,0|2,0,0]=4 254 B8R1.43 CC[C@@H]1C[C@H]1C(=O)O Z2235790965 [1,0,0,1,0,0|2,0,0]=4 255 B8R1.43 NC[C@@H]1C[C@H]1C(=O)O Z3718352401 [1,0,0,1,0,0|2,0,0]=4 256 B8R1.43 O=C([O-])[C@@H]1C[C@H]1CO Z3717749370 [1,0,0,1,0,0|1,0,1]=4 257 B8R1.67 C[C@@H]1C([C@@H]1C)C(=O)O Z3243444186 [1,0,0,1,0,0|2,0,0]=4 258 B8R1.7 CC(=O)C1CCOC1 Z1138843358 [1,0,0,1,0,0|2,0,0]=4 259 B8R1.7 NC(=O)C1CCCO1 Z33545380 [1,0,0,1,0,0|2,0,0]=4 260 B8R1.7 NC(=O)C1CCOC1 Z802555342 [1,0,0,1,0,0|2,0,0]=4 261 B8R1.7 O=C(O)C1=COCC1 Z1013753090 [1,0,0,1,0,0|1,0,1]=4 262 B8R1.7 O=C(O)C1=NOCC1 Z1205494291 [1,0,0,1,0,0|1,0,1]=4 263 B8R1.7 O=C(O)C1CCCC1 Z104476116 [1,0,0,1,0,0|2,0,0]=4 264 B8R1.7 O=C(O)C1CCCN1 Z104476886 [1,0,0,1,0,0|2,0,0]=4 265 B8R1.7 O=C(O)C1CCCO1 Z104486102 [1,0,0,1,0,0|1,0,0]=3 266 B8R1.7 O=C(O)C1CCCS1 Z1198330300 [1,0,0,1,0,0|1,1,0]=4 267 B8R1.7 O=C(O)C1CCNC1 Z1741969245 [1,0,0,1,0,0|2,0,0]=4 268 B8R1.7 O=C(O)C1CCNO1 Z3182027847 [1,0,0,1,0,0|1,0,0]=3 269 B8R1.7 O=C(O)C1CCOC1 Z381356480 [1,0,0,1,0,0|1,0,0]=3 270 B8R1.7 O=C(O)C1CCSC1 Z1187898499 [1,0,0,1,0,0|1,1,0]=4 271 B8R1.7 O=C(O)C1OCCO1 Z1198167310 [1,0,0,1,0,0|2,0,0]=4 272 B8R1.7 O=C(O)[C@@H]1CCCN1 Z756429958 [1,0,0,1,0,0|2,0,0]=4 273 B8R1.7 O=C(O)[C@H]1CCCN1 Z933632584 [1,0,0,1,0,0|2,0,0]=4 274 B8R1.23 CC1CC(C1)C(=O)O Z1198158393 [1,0,0,1,0,0|2,0,0]=4 275 B8R1.23 N[C@H]1C[C@H](C1)C(=O)O Z360056576 [1,0,0,1,0,0|2,0,0]=4 276 B8R1.23 O=C([O-])[C@H]1C[C@@H](C1)O Z4399321929 [1,0,0,1,0,0|1,0,1]=4 277 B8R1.30 C[C@@H]1C[C@]1(N)C(=O)O Z4134701167 [1,0,0,1,0,0|2,0,0]=4 278 B8R1.54 CC(C(=O)O)C1CC1 Z792377292 [1,0,0,1,0,0|2,0,0]=4 279 B8R1.54 NC(=O)C(O)C1CC1 Z965049350 [1,0,0,1,0,0|2,0,0]=4 280 B8R1.54 NC(C(=O)O)C1CC1 Z1273089257 [1,0,0,1,0,0|2,0,0]=4 281 B8R1.54 O=C(O)C(O)C1CC1 Z802856440 [1,0,0,1,0,0|1,0,0]=3 282 B8R1.78 CC1(CCC1)C(=O)O Z1205493900 [1,0,0,1,0,0|2,0,0]=4 283 B8R1.78 NC1(CCC1)C(=O)O Z1431905448 [1,0,0,1,0,0|2,0,0]=4 284 B8R1.78 O=C(O)C1(CCC1)Br Z220564362 [1,0,0,1,0,0|2,0,0]=4 285 B8R1.78 O=C(O)C1(CCC1)O Z220564366 [1,0,0,1,0,0|1,0,0]=3 286 B8R1.78 O=C(O)C1(CNC1)O Z2630949328 [1,0,0,1,0,0|2,0,0]=4 287 B8R1.50 CC1COC(=O)C1N Z3951586277 [1,0,0,1,0,0|2,0,0]=4 288 B8R1.50 N[C@H]1C(=O)NC[C@@H]1O Z5183356392 [1,0,0,1,0,0|2,0,0]=4 289 B8R1.77 CC1(CC1C(=O)O)C Z979743336 [1,0,0,1,0,0|2,0,0]=4 290 B10R1.64 O=C(O)C[C@@H]1CCC[C@H]1O Z2944218660 [0,0,0,1,0,1|2,0,0]=4 291 B10R1.64 O=C(O)C[C@@H]1COC[C@H]1O Z3197133376 [0,0,0,1,0,1|1,0,0]=3 292 B10R1.194 O=C(O)[C@@H]1NC[C@H]([C@H]1O)O Z4081403377 [0,0,0,1,0,1|1,0,0]=3 293 B10R1.58 N[C@@H]1C[C@@H](C[C@H]1O)C(=O)O Z3335066881 [0,0,0,1,0,1|2,0,0]=4 294 B10R1.58 N[C@H]1C[C@H](C[C@H]1O)C(=O)O Z5062872452 [0,0,0,1,0,1|2,0,0]=4 295 B10R1.58 O=C(O)[C@@H]1C[C@@H]([C@@H](C1)O)O Z2704517658 [0,0,0,1,0,1|1,0,0]=3 296 B10R1.113 CC1COCC(N1)C(=O)O Z1723418910 [0,0,0,1,0,1|2,0,0]=4 297 B10R1.113 O=C(O)C1CCCC(C1)O Z1205494896 [0,0,0,1,0,1|2,0,0]=4 298 B10R1.235 NCC1(CC(C1)C(=O)O)O Z4075360009 [0,0,0,1,0,1|2,0,0]=4 299 B10R1.470 N[C@@]1(CC[C@@H](C1)O)C(=O)O Z3069146834 [0,0,0,1,0,1|2,0,0]=4 300 B10R1.23 O=C(O)C(O)C1CCCC1 Z941196766 [0,1,0,1,0,0|2,0,0]=4 301 B10R1.23 O=C(O)C(O)C1CCNC1 Z1203819582 [0,1,0,1,0,0|2,0,0]=4 302 B10R1.59 CC1CC(C(O1)C(=O)O)C Z1947908132 [0,1,0,1,0,0|2,0,0]=4 303 B10R1.59 N[C@@H]1C[C@@H](C[C@@H]1C(=O)O)O Z2939860921 [0,1,0,1,0,0|2,0,0]=4 304 B10R1.61 CC1COCCC1C(=O)O Z1205496403 [0,1,0,1,0,0|2,0,0]=4 305 B10R1.61 O=C(O)C1CCCCC1O Z1080722428 [0,1,0,1,0,0|2,0,0]=4 306 B10R1.61 O=C(O)[C@@H]1CCCC[C@H]1O Z3326512742 [0,1,0,1,0,0|2,0,0]=4 307 B10R1.291 O=C(O)[C@@]1(CNC[C@H]1O)O Z5064709371 [0,1,0,1,0,0|1,0,0]=3 308 B10R1.495 O=C(O)C(O)C1(CCC1)O Z1205497473 [0,1,0,1,0,0|1,0,0]=3 309 B10R1.119 OC1OC[C@@H]([C@H]([C@@H]1O)O)O Z1270108350 [0,1,0,1,0,0|0,0,2]=4 310 B10R1.119 OC1OC[C@H]([C@@H]([C@H]1O)O)O Z1255356270 [0,1,0,1,0,0|0,0,2]=4 311 B10R1.119 OC1OC[C@H]([C@H]([C@@H]1O)O)O Z1255360576 [0,1,0,1,0,0|0,0,2]=4 312 B10R1.119 O[C@@H]1[C@@H](OC[C@H]([C@H]1O)O)O Z1255383186 [0,1,0,1,0,0|0,0,2]=4 313 B10R1.119 O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O Z1270381574 [0,1,0,1,0,0|0,0,2]=4 314 B10R1.39 CCC1OCCC1C(=O)O Z1318264615 [0,1,0,1,0,0|2,0,0]=4 315 B10R1.39 CC[C@@H]1CCO[C@@H]1C(=O)O Z2525786659 [0,1,0,1,0,0|2,0,0]=4 316 B10R1.39 NCC1OCCC1C(=O)O Z2237698503 [0,1,0,1,0,0|2,0,0]=4 317 B10R1.483 O=C([O-])C1CC1(CO)CO Z5056146827 [0,1,0,1,0,0|1,0,1]=4 318 B10R2.344 O=C(O)[C@@]12COC[C@@H]1C2 Z2432382009 [0,0,0,2,0,0|2,0,0]=4 319 B10R2.308 O=C(O)[C@@]12C[C@H]([C@@H]1C2)O Z3380556323 [0,0,0,2,0,0|2,0,0]=4 320 B8R0.9 CC(CN)CCC(=O)O Z1739254655 [1,0,0,0,0,1|2,0,0]=4 321 B8R0.9 CCC(C)CCC(=O)O Z955111774 [1,0,0,0,0,1|2,0,0]=4 322 B8R0.9 CCC(C)NCC(=O)O Z425484950 [1,0,0,0,0,1|2,0,0]=4 323 B8R0.9 CCC(C)OCC(=O)O Z839103364 [1,0,0,0,0,1|2,0,0]=4 324 B8R0.9 NCC(N)CCC(=O)O Z1259335825 [1,0,0,0,0,1|2,0,0]=4