0 B7R0.16 CC(=C(F)C(=O)O)C Z1205494362 [0,0,0,0,0,0|3,0,1]=4 1 B7R0.16 CC(=C(F)F)C(=O)O Z1205497572 [0,0,0,0,0,0|2,0,1]=3 2 B7R0.16 CC(=O)C(C)C(=O)C Z56943775 [0,0,0,0,0,0|2,0,0]=2 3 B7R0.16 CC(=O)C(N)C(=O)C Z360059858 [0,0,0,0,0,0|3,0,0]=3 4 B7R0.16 CC(C(=O)N)C(=O)N Z1203578231 [0,0,0,0,0,0|2,0,0]=2 5 B7R0.16 CC(C(=O)N)N(C)C Z4968292210 [0,0,0,0,0,0|4,0,0]=4 6 B7R0.16 CC(C(=O)O)C(=O)O Z787653408 [0,0,0,0,0,0|0,0,0]=0 7 B7R0.16 CC(C)C(Br)C(=O)O Z203888738 [0,0,0,0,0,0|3,0,1]=4 8 B7R0.16 CC(C)C(C)C(=O)O Z756391682 [0,0,0,0,0,0|2,0,1]=3 9 B7R0.16 CC(C)C(Cl)C(=O)O Z336080700 [0,0,0,0,0,0|3,0,1]=4 10 B7R0.16 CC(C)C(N)C(=O)O Z57127382 [0,0,0,0,0,0|3,0,1]=4 11 B7R0.16 CC(C)C(S)C(=O)O Z808230896 [0,0,0,0,0,0|3,0,1]=4 12 B7R0.16 CC(C)[C@@H](N)C(=O)O Z813018028 [0,0,0,0,0,0|3,0,1]=4 13 B7R0.16 CC(C)[C@H](N)C(=O)O Z756430564 [0,0,0,0,0,0|3,0,1]=4 14 B7R0.16 CC(N)C(C)C(=O)O Z1198162847 [0,0,0,0,0,0|2,0,1]=3 15 B7R0.16 CC(O)C(C)C(=O)O Z982137146 [0,0,0,0,0,0|1,0,1]=2 16 B7R0.16 C[C@@H](C(=O)O)N(C)C Z1350606494 [0,0,0,0,0,0|3,0,0]=3 17 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O Z1201618669 [0,0,0,0,0,0|2,0,1]=3 18 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O Z813019058 [0,0,0,0,0,0|2,0,1]=3 19 B7R0.16 C[C@H](C(=O)O)N(C)C Z1205493968 [0,0,0,0,0,0|3,0,0]=3 20 B7R0.16 C[C@H](O)[C@H](N)C(=O)O Z1162448524 [0,0,0,0,0,0|2,0,1]=3 21 B7R0.16 NC(=O)C(N)C(=O)N Z235333079 [0,0,0,0,0,0|3,0,0]=3 22 B7R0.16 O=C(O)C(O)C(=O)O Z90123595 [0,0,0,0,0,0|1,0,0]=1 23 B6R0.2 C/C(=C/C(=O)O)/I Z1508917269 [1,0,0,0,0,0|2,0,1]=4 24 B6R0.2 C=C(C)CC(=O)O Z295890066 [1,0,0,0,0,0|2,0,0]=3 25 B6R0.2 CC(=CC(=O)O)C Z104480144 [1,0,0,0,0,0|2,0,1]=4 26 B6R0.2 CC(=O)NC(=O)N Z104476284 [1,0,0,0,0,0|3,0,0]=4 27 B6R0.2 CC(C)CC(=O)O Z104474910 [1,0,0,0,0,0|2,0,1]=4 28 B6R0.2 CC(N)CC(=O)O Z147647144 [1,0,0,0,0,0|2,0,1]=4 29 B6R0.2 CN(C)CC(=O)O Z235580496 [1,0,0,0,0,0|3,0,0]=4 30 B6R0.2 CS(=O)CC(=O)N Z1203581973 [1,0,0,0,0,0|3,0,0]=4 31 B6R0.2 C[C@H](N)CC(=O)O Z1741969208 [1,0,0,0,0,0|2,0,1]=4 32 B6R0.2 N=C(N)CC(=O)N Z104480060 [1,0,0,0,0,0|3,0,0]=4 33 B6R0.2 NC(=O)CC(=O)N Z104473780 [1,0,0,0,0,0|2,0,0]=3 34 B6R0.2 NC(=O)CC(=O)O Z963467736 [1,0,0,0,0,0|1,0,0]=2 35 B6R0.2 NC(=O)NC(=O)N Z57206006 [1,0,0,0,0,0|3,0,0]=4 36 B6R0.2 O=C(O)C=C(Br)Br Z1416198234 [1,0,0,0,0,0|2,0,1]=4 37 B6R0.2 O=C(O)C=C(Cl)Cl Z1205493743 [1,0,0,0,0,0|2,0,1]=4 38 B6R0.2 O=C(O)CC(=O)O Z57965450 [1,0,0,0,0,0|0,0,0]=1 39 B6R0.3 C=CC(N)C(=O)O Z3244810526 [1,0,0,0,0,0|2,0,0]=3 40 B6R0.3 CC(C#N)C(=O)O Z852759720 [1,0,0,0,0,0|1,0,1]=3 41 B6R0.3 CC(CN)C(=O)O Z431542704 [1,0,0,0,0,0|1,0,1]=3 42 B6R0.3 CC(CO)C(=O)O Z431541400 [1,0,0,0,0,0|0,0,1]=2 43 B6R0.3 CCC(C)C(=O)N Z270978420 [1,0,0,0,0,0|2,0,1]=4 44 B6R0.3 CCC(C)C(=O)O Z237374874 [1,0,0,0,0,0|1,0,1]=3 45 B6R0.3 CCC(N)C(=O)O Z104495144 [1,0,0,0,0,0|2,0,1]=4 46 B6R0.3 CCC(O)C(=O)O Z246073650 [1,0,0,0,0,0|2,0,1]=4 47 B6R0.3 CC[C@@H](N)C(=O)O Z904976986 [1,0,0,0,0,0|2,0,1]=4 48 B6R0.3 CC[C@H](C)C(=O)O Z1205493564 [1,0,0,0,0,0|1,0,1]=3 49 B6R0.3 CC[C@H](N)C(=O)O Z1741965569 [1,0,0,0,0,0|2,0,1]=4 50 B6R0.3 CN(N=O)C(=O)N Z104475776 [1,0,0,0,0,0|3,0,0]=4 51 B6R0.3 CNC(C)C(=O)O Z1278590830 [1,0,0,0,0,0|2,0,0]=3 52 B6R0.3 CN[C@@H](C)C(=O)N Z2143576643 [1,0,0,0,0,0|3,0,0]=4 53 B6R0.3 COC(C)C(=O)C Z447898138 [1,0,0,0,0,0|3,0,0]=4 54 B6R0.3 COC(C)C(=O)N Z223645218 [1,0,0,0,0,0|3,0,0]=4 55 B6R0.3 COC(C)C(=O)O Z316258898 [1,0,0,0,0,0|2,0,0]=3 56 B6R0.3 CSC(C)C(=O)O Z149191750 [1,0,0,0,0,0|2,0,0]=3 57 B6R0.3 NC(CO)C(=O)O Z57396986 [1,0,0,0,0,0|1,0,1]=3 58 B6R0.3 NC(CS)C(=O)O Z966690626 [1,0,0,0,0,0|1,1,1]=4 59 B6R0.3 NCC(N)C(=O)O Z2465863279 [1,0,0,0,0,0|2,0,1]=4 60 B6R0.3 NC[C@@H](F)C(=O)O Z2695741427 [1,0,0,0,0,0|2,0,1]=4 61 B6R0.3 N[C@@H](CO)C(=O)O Z756440058 [1,0,0,0,0,0|1,0,1]=3 62 B6R0.3 N[C@@H](CS)C(=O)O Z760035162 [1,0,0,0,0,0|1,1,1]=4 63 B6R0.3 N[C@H](CO)C(=O)O Z1070067572 [1,0,0,0,0,0|1,0,1]=3 64 B8R0.2 C=CC(C)C(C)C(=O)O Z1205494257 [0,1,0,0,0,0|2,0,1]=4 65 B8R0.2 CC/C(=C(\C)/C(=O)O)/C Z1642058353 [0,1,0,0,0,0|2,0,1]=4 66 B8R0.2 CCC(C)C(C)C(=O)O Z792363910 [0,1,0,0,0,0|2,0,1]=4 67 B8R0.2 CC[C@@H](O)[C@@H](C)C(=O)O Z1205494177 [0,1,0,0,0,0|1,0,1]=3 68 B8R0.2 COC(=O)C(C)C(=O)C Z839827758 [0,1,0,0,0,0|1,0,0]=2 69 B8R0.2 COC(=O)C(N)C(C)O Z1695799434 [0,1,0,0,0,0|2,0,1]=4 70 B8R0.2 COC(C)C(O)C(=O)O Z1509040637 [0,1,0,0,0,0|2,0,1]=4 71 B8R0.2 NC[C@@H](O)[C@@H](O)C(=O)O Z3270796459 [0,1,0,0,0,0|2,0,1]=4 72 B8R0.2 O=C/C(=C(\Cl)/C(=O)O)/Cl Z147641078 [0,1,0,0,0,0|2,0,1]=4 73 B8R0.18 CC(C)C(CN)C(=O)O Z1259162105 [0,1,0,0,0,0|2,0,1]=4 74 B8R0.18 CC(C)C(CO)C(=O)O Z1205494781 [0,1,0,0,0,0|2,0,1]=4 75 B8R0.18 CCC(C(=O)C)C(=O)C Z119984130 [0,1,0,0,0,0|2,0,0]=3 76 B8R0.18 CCC(C(=O)O)N(C)C Z1431904010 [0,1,0,0,0,0|3,0,0]=4 77 B8R0.18 CSC(C(=O)O)C(C)C Z732206602 [0,1,0,0,0,0|2,0,1]=4 78 B8R0.27 CC(C(=O)O)C(C)(C)C Z792377250 [0,1,0,0,0,0|2,0,1]=4 79 B8R0.27 CC(C(=O)O)C(C)(F)F Z2216264420 [0,1,0,0,0,0|2,0,1]=4 80 B8R0.27 CC(C(=O)O)C(F)(F)F Z1205494054 [0,1,0,0,0,0|2,0,1]=4 81 B8R0.27 CC(C(=O)O)S(=O)(=O)C Z295403352 [0,1,0,0,0,0|1,0,1]=3 82 B8R0.27 CC(C(=O)O)S(=O)(=O)O Z1262510815 [0,1,0,0,0,0|1,0,0]=2 83 B8R0.27 CC(C)(O)C(O)C(=O)O Z1205493888 [0,1,0,0,0,0|2,0,1]=4 84 B8R0.27 CC(C)(O)[C@@H](O)C(=O)O Z1205494143 [0,1,0,0,0,0|2,0,1]=4 85 B8R0.27 CP(=O)(C)C(O)C(=O)O Z1262512998 [0,1,0,0,0,0|3,0,0]=4 86 B8R0.37 CC(C)(C(=O)N)C(=O)O Z1198174895 [0,1,0,0,0,0|1,0,0]=2 87 B8R0.37 CC(C)(C(=O)O)C(F)F Z1205656337 [0,1,0,0,0,0|2,0,1]=4 88 B8R0.37 CC(C)C(C)(C)C(=O)O Z1198160164 [0,1,0,0,0,0|2,0,1]=4 89 B8R0.37 CC(C)C(C)(O)C(=O)O Z991569008 [0,1,0,0,0,0|2,0,1]=4 90 B8R0.37 CC(N)(C(=O)O)C(=O)O Z4968335428 [0,1,0,0,0,0|0,0,0]=1 91 B8R0.37 CC(N)(C(=O)O)C(F)F Z3185477658 [0,1,0,0,0,0|2,0,1]=4 92 B8R0.37 CC(O)C(C)(N)C(=O)O Z2768110660 [0,1,0,0,0,0|1,0,1]=3 93 B8R0.37 CC(O)C(C)(O)C(=O)O Z1205494313 [0,1,0,0,0,0|1,0,1]=3 94 B8R0.37 CN(C)C(C)(C)C(=O)O Z1431002715 [0,1,0,0,0,0|3,0,0]=4 95 B8R0.37 NC(=O)C(F)(F)C(=O)N Z1203578477 [0,1,0,0,0,0|3,0,0]=4 96 B8R1.31 N[C@@H]1CC[C@H]1C(=O)O Z2471604870 [0,0,0,1,0,0|2,0,1]=4 97 B8R1.31 O=C(O)C1=C(CC1)Cl Z3358630818 [0,0,0,1,0,0|2,0,1]=4 98 B8R1.31 O=C(O)C1CCC1F Z2035936452 [0,0,0,1,0,0|2,0,1]=4 99 B8R1.50 CC1C(=O)CCC1=O Z104503660 [0,0,0,1,0,0|2,0,0]=3 100 B8R1.50 CN1C(=O)C=CC1=O Z203053858 [0,0,0,1,0,0|3,0,0]=4 101 B8R1.50 CN1C(=O)CNC1=O Z54599682 [0,0,0,1,0,0|3,0,0]=4 102 B8R1.50 CN1C(=O)COC1=O Z1618025816 [0,0,0,1,0,0|2,0,0]=3 103 B8R1.50 CN1C(=O)NNC1=O Z1117899218 [0,0,0,1,0,0|3,0,0]=4 104 B8R1.54 CC(C(=O)O)C1CC1 Z792377292 [0,0,0,1,0,0|2,0,1]=4 105 B8R1.77 CC1(CC1C(=O)O)C Z979743336 [0,0,0,1,0,0|2,0,1]=4 106 B8R1.77 O=C(O)C1CC1(Br)Br Z600508418 [0,0,0,1,0,0|2,0,1]=4 107 B8R1.77 O=C(O)C1CC1(Cl)Cl Z56983732 [0,0,0,1,0,0|2,0,1]=4 108 B8R0.23 C/C(=C\C(=O)O)/C(=O)O Z104476308 [0,0,0,0,0,1|0,0,1]=2 109 B8R0.23 C=C(C)CC(N)C(=O)O Z317024962 [0,0,0,0,0,1|3,0,0]=4 110 B8R0.23 C=C(CC(=O)O)C(=O)O Z57127539 [0,0,0,0,0,1|0,0,2]=3 111 B8R0.23 C=C(Cl)CC(N)C(=O)O Z2689845474 [0,0,0,0,0,1|3,0,0]=4 112 B8R0.23 CC(=O)N(C)CC(=O)O Z85895184 [0,0,0,0,0,1|2,0,0]=3 113 B8R0.23 CC(=O)NC(C)C(=O)O Z104483794 [0,0,0,0,0,1|1,0,0]=2 114 B8R0.23 CC(=O)N[C@@H](C)C(=O)O Z98655371 [0,0,0,0,0,1|1,0,0]=2 115 B8R0.23 CC(=O)N[C@H](C)C(=O)O Z829930658 [0,0,0,0,0,1|1,0,0]=2 116 B8R0.23 CC(C)C(C)CC(=O)O Z234897253 [0,0,0,0,0,1|2,0,1]=4 117 B8R0.23 CC(C)CC(C)C(=O)O Z756390494 [0,0,0,0,0,1|2,0,1]=4 118 B8R0.23 CC(C)NC(C)C(=O)O Z449368966 [0,0,0,0,0,1|2,0,1]=4 119 B8R0.23 CC(C)SC(C)C(=O)O Z214845364 [0,0,0,0,0,1|2,0,1]=4 120 B8R0.23 CC(CC(=O)N)C(=O)O Z1203581899 [0,0,0,0,0,1|1,0,0]=2 121 B8R0.23 CC(CC(=O)O)C(=O)N Z1203579878 [0,0,0,0,0,1|1,0,0]=2 122 B8R0.23 CC(CC(=O)O)N(C)C Z431539982 [0,0,0,0,0,1|3,0,0]=4 123 B8R0.23 CC(CC(F)F)C(=O)O Z1198342616 [0,0,0,0,0,1|2,0,1]=4 124 B8R0.23 CC(CN(C)C)C(=O)O Z2106602539 [0,0,0,0,0,1|3,0,0]=4 125 B8R0.23 CC(CS(=O)C)C(=O)O Z802572188 [0,0,0,0,0,1|2,0,0]=3 126 B8R0.23 CC(N)CC(C)C(=O)O Z5272192378 [0,0,0,0,0,1|2,0,1]=4 127 B8R0.23 CC(NC(=O)N)C(=O)O Z56858169 [0,0,0,0,0,1|1,0,0]=2 128 B8R0.23 CC(O)C(C)NC(=O)N Z1203589561 [0,0,0,0,0,1|2,0,1]=4 129 B8R0.23 CN(CC(=O)O)C(=N)N Z1203577925 [0,0,0,0,0,1|3,0,0]=4 130 B8R0.23 CN(CC(=O)O)C(=O)N Z126513734 [0,0,0,0,0,1|2,0,0]=3 131 B8R0.23 NC(=O)CC(N)C(=O)O Z104481196 [0,0,0,0,0,1|2,0,0]=3 132 B8R0.23 NC(=O)C[C@@H](N)C(=O)O Z1147451758 [0,0,0,0,0,1|2,0,0]=3 133 B8R0.23 NC(=O)C[C@H](N)C(=O)O Z1066276474 [0,0,0,0,0,1|2,0,0]=3 134 B8R0.23 NC(=O)[C@@H](N)CC(=O)O Z1198149443 [0,0,0,0,0,1|2,0,0]=3 135 B8R0.23 NC(CC(=O)O)C(=O)O Z104474760 [0,0,0,0,0,1|1,0,0]=2 136 B8R0.23 N[C@@H](CC(=O)O)C(=O)O Z995084132 [0,0,0,0,0,1|1,0,0]=2 137 B8R0.23 N[C@H](CC(=O)O)C(=O)O Z1079451886 [0,0,0,0,0,1|1,0,0]=2 138 B8R0.23 O=C(O)/C=C(\I)/C(=O)O Z540727104 [0,0,0,0,0,1|1,0,1]=3 139 B8R0.23 O=C(O)CC(=O)C(=O)O Z271128590 [0,0,0,0,0,1|1,0,1]=3 140 B8R0.23 O=C(O)CC(O)C(=O)O Z104473230 [0,0,0,0,0,1|1,0,0]=2 141 B8R0.23 O=C(O)CC(S)C(=O)O Z104478826 [0,0,0,0,0,1|1,0,0]=2 142 B8R0.23 O=C(O)C[C@@H](O)C(=O)O Z1205493568 [0,0,0,0,0,1|1,0,0]=2 143 B8R0.23 O=C(O)C[C@H](O)C(=O)O Z1201618618 [0,0,0,0,0,1|1,0,0]=2 144 B5R0.1 C#CCC(=O)O Z295890060 [2,0,0,0,0,0|1,0,1]=4 145 B5R0.1 C/C=C/C(=O)O Z104476026 [2,0,0,0,0,0|1,0,1]=4 146 B5R0.1 CC(=O)CCO Z906206900 [2,0,0,0,0,0|1,0,1]=4 147 B5R0.1 CCCC(=O)O Z104495380 [2,0,0,0,0,0|1,0,1]=4 148 B5R0.1 CNCC(=O)O Z104480276 [2,0,0,0,0,0|2,0,0]=4 149 B5R0.1 COCC(=O)O Z104477404 [2,0,0,0,0,0|2,0,0]=4 150 B5R0.1 N#CCC(=O)O Z104476112 [2,0,0,0,0,0|1,0,1]=4 151 B5R0.1 NC(=O)CCO Z431951940 [2,0,0,0,0,0|1,0,1]=4 152 B5R0.1 NCCC(=O)O Z57127544 [2,0,0,0,0,0|1,0,1]=4 153 B5R0.1 NOCC(=O)O Z90662171 [2,0,0,0,0,0|2,0,0]=4 154 B5R0.1 O=C(O)/C=C/I Z2327124440 [2,0,0,0,0,0|1,0,1]=4 155 B5R0.1 O=C(O)CCCl Z203045320 [2,0,0,0,0,0|1,0,1]=4 156 B5R0.1 O=C(O)CCS Z104474322 [2,0,0,0,0,0|0,1,1]=4 157 B5R0.1 O=C(O)CNO Z1205493750 [2,0,0,0,0,0|1,0,0]=3 158 B5R0.5 C=C(Cl)C(=O)O Z1201617183 [2,0,0,0,0,0|1,0,1]=4 159 B5R0.5 CC(=O)C(=O)O Z104495240 [2,0,0,0,0,0|0,0,1]=3 160 B5R0.5 CC(=O)C(C)N Z1263529525 [2,0,0,0,0,0|2,0,0]=4 161 B5R0.5 CC(Br)C(=O)O Z57127555 [2,0,0,0,0,0|1,0,0]=3 162 B5R0.5 CC(C)C(=O)N Z57046209 [2,0,0,0,0,0|1,0,1]=4 163 B5R0.5 CC(C)C(=O)O Z104473380 [2,0,0,0,0,0|0,0,1]=3 164 B5R0.5 CC(Cl)C(=O)N Z56924427 [2,0,0,0,0,0|2,0,0]=4 165 B5R0.5 CC(Cl)C(=O)O Z147646840 [2,0,0,0,0,0|1,0,0]=3 166 B5R0.5 CC(N)C(=O)N Z54749436 [2,0,0,0,0,0|2,0,0]=4 167 B5R0.5 CC(N)C(=O)O Z57396987 [2,0,0,0,0,0|1,0,0]=3 168 B5R0.5 CC(O)C(=N)N Z2216711526 [2,0,0,0,0,0|2,0,0]=4 169 B5R0.5 CC(O)C(=O)N Z57206008 [2,0,0,0,0,0|1,0,0]=3 170 B5R0.5 CC(O)C(C)O Z104473532 [2,0,0,0,0,0|1,0,1]=4 171 B5R0.5 CC(S)C(=O)O Z104477082 [2,0,0,0,0,0|0,1,0]=3 172 B5R0.5 C[C@@H](N)C(=O)O Z802692914 [2,0,0,0,0,0|1,0,0]=3 173 B5R0.5 C[C@H](N)C(=O)N Z359371050 [2,0,0,0,0,0|2,0,0]=4 174 B5R0.5 C[C@H](N)C(=O)O Z756424912 [2,0,0,0,0,0|1,0,0]=3 175 B5R0.5 O=C(O)C(=O)O Z1741978903 [2,0,0,0,0,0|1,0,1]=4 176 B5R0.5 O=C(O)C(Cl)Cl Z104476414 [2,0,0,0,0,0|2,0,0]=4 177 B5R0.5 O=C(O)C(F)F Z104474070 [2,0,0,0,0,0|2,0,0]=4 178 B7R0.2 CCC(=O)CC(=O)C Z1013699870 [1,1,0,0,0,0|2,0,0]=4 179 B7R0.2 CN(CC(=O)O)N=O Z1198151307 [1,1,0,0,0,0|2,0,0]=4 180 B7R0.2 CNC(=O)CC(=O)O Z963467722 [1,1,0,0,0,0|1,0,0]=3 181 B7R0.2 COC(C)CC(=O)O Z431536426 [1,1,0,0,0,0|1,0,1]=4 182 B7R0.2 NC(=O)NC(=O)CO Z431952046 [1,1,0,0,0,0|2,0,0]=4 183 B7R0.2 NCC(O)CC(=O)O Z1255390571 [1,1,0,0,0,0|1,0,1]=4 184 B7R0.2 NC[C@@H](O)CC(=O)O Z1203578293 [1,1,0,0,0,0|1,0,1]=4 185 B7R0.2 NC[C@H](O)CC(=O)O Z1198160294 [1,1,0,0,0,0|1,0,1]=4 186 B7R0.9 CC(C)(O)CC(=O)O Z982131798 [1,1,0,0,0,0|1,0,1]=4 187 B7R0.9 CS(=O)(=O)CC(=O)O Z295402410 [1,1,0,0,0,0|1,0,1]=4 188 B7R0.9 NS(=O)(=O)CC(=O)O Z331472332 [1,1,0,0,0,0|1,0,1]=4 189 B7R0.9 O=C(O)CP(=O)(O)O Z277558864 [1,1,0,0,0,0|1,0,0]=3 190 B7R0.5 C/C=C/C(O)C(=O)O Z2515207189 [1,1,0,0,0,0|2,0,0]=4 191 B7R0.5 C=CCC(N)C(=O)O Z317024964 [1,1,0,0,0,0|2,0,0]=4 192 B7R0.5 C=CC[C@@H](N)C(=O)O Z1374884973 [1,1,0,0,0,0|2,0,0]=4 193 B7R0.5 CC(CCN)C(=O)O Z2298167292 [1,1,0,0,0,0|1,0,1]=4 194 B7R0.5 CC(NC=O)C(=O)O Z56757230 [1,1,0,0,0,0|0,0,0]=2 195 B7R0.5 CCCC(C)C(=O)O Z104477112 [1,1,0,0,0,0|1,0,1]=4 196 B7R0.5 CCNC(C)C(=O)O Z3181996310 [1,1,0,0,0,0|1,0,1]=4 197 B7R0.5 CCOC(C)C(=O)O Z316258934 [1,1,0,0,0,0|1,0,1]=4 198 B7R0.5 CNCC(C)C(=O)O Z1270387301 [1,1,0,0,0,0|1,0,1]=4 199 B7R0.5 COCC(C)C(=O)O Z431541094 [1,1,0,0,0,0|0,0,1]=3 200 B7R0.5 COCC(N)C(=O)O Z1613478163 [1,1,0,0,0,0|1,0,1]=4 201 B7R0.5 CSCC(C)C(=O)O Z732206684 [1,1,0,0,0,0|0,1,1]=4 202 B7R0.5 NC(CCO)C(=O)O Z234896487 [1,1,0,0,0,0|1,0,1]=4 203 B7R0.5 N[C@@H](CCO)C(=O)O Z1172369006 [1,1,0,0,0,0|1,0,1]=4 204 B7R0.5 N[C@H](CCO)C(=O)O Z608345098 [1,1,0,0,0,0|1,0,1]=4 205 B7R0.10 COC(=O)C(C)CN Z1357902409 [1,1,0,0,0,0|1,0,1]=4 206 B7R0.10 COC(=O)C(C)SC Z821313006 [1,1,0,0,0,0|2,0,0]=4 207 B7R0.10 COC(=O)C(N)CO Z104479480 [1,1,0,0,0,0|1,0,1]=4 208 B7R0.13 C=CC(C)(O)C(=O)O Z1198182953 [1,1,0,0,0,0|1,0,0]=3 209 B7R0.13 CC(=O)C(C)(C)CO Z1216812592 [1,1,0,0,0,0|1,0,1]=4 210 B7R0.13 CC(Br)(CBr)C(=O)O Z104503534 [1,1,0,0,0,0|1,0,1]=4 211 B7R0.13 CC(C)(C#N)C(=O)O Z426041322 [1,1,0,0,0,0|1,0,1]=4 212 B7R0.13 CC(C)(CF)C(=O)O Z1205495490 [1,1,0,0,0,0|1,0,1]=4 213 B7R0.13 CC(C)(CN)C(=O)O Z2235387237 [1,1,0,0,0,0|1,0,1]=4 214 B7R0.13 CC(C)(CO)C(=O)O Z997726628 [1,1,0,0,0,0|0,0,1]=3 215 B7R0.13 CC(N)(CN)C(=O)O Z2050725177 [1,1,0,0,0,0|1,0,1]=4 216 B7R0.13 CC(N)(CO)C(=O)O Z1509051726 [1,1,0,0,0,0|0,0,1]=3 217 B7R0.13 CC(O)(CO)C(=O)O Z1205493767 [1,1,0,0,0,0|0,0,1]=3 218 B7R0.13 CCC(C)(Br)C(=O)O Z1198221945 [1,1,0,0,0,0|1,0,1]=4 219 B7R0.13 CCC(C)(C)C(=O)O Z995036360 [1,1,0,0,0,0|1,0,1]=4 220 B7R0.13 CCC(C)(N)C(=O)O Z317024736 [1,1,0,0,0,0|1,0,1]=4 221 B7R0.13 CCC(C)(O)C(=O)O Z788000964 [1,1,0,0,0,0|1,0,1]=4 222 B7R0.13 CNC(C)(C)C(=O)O Z2381576028 [1,1,0,0,0,0|2,0,0]=4 223 B7R0.13 COC(C)(C)C(=O)O Z803492148 [1,1,0,0,0,0|2,0,0]=4 224 B7R0.13 CSC(C)(C)C(=O)O Z803544000 [1,1,0,0,0,0|2,0,0]=4 225 B7R0.15 CCC(C#N)C(=O)O Z1117899421 [1,1,0,0,0,0|1,0,1]=4 226 B7R0.15 CCC(CO)C(=O)[O-] Z2442085377 [1,1,0,0,0,0|0,0,2]=4 227 B7R0.15 CCC(NC)C(=O)O Z818727142 [1,1,0,0,0,0|1,0,1]=4 228 B7R0.15 CCC(OC)C(=O)O Z449367058 [1,1,0,0,0,0|1,0,1]=4 229 B7R0.15 CCC(SC)C(=O)O Z732206700 [1,1,0,0,0,0|1,0,1]=4 230 B7R0.15 CNC(CN)C(=O)O Z1982493964 [1,1,0,0,0,0|1,0,1]=4 231 B7R0.15 COC(CN)C(=O)O Z1603778808 [1,1,0,0,0,0|1,0,1]=4 232 B7R0.15 NCC(CN)C(=O)O Z5183354524 [1,1,0,0,0,0|1,0,1]=4 233 B9R0.10 C/C(=C\C(=O)O)/P(=O)(O)O Z1262523268 [0,1,0,0,0,1|1,0,1]=4 234 B9R0.11 CC(=O)CC(C)(C)C(=O)O Z1205493714 [0,1,0,0,0,1|1,0,0]=3 235 B9R0.11 CC(=O)NC(C)(C)C(=O)O Z801820486 [0,1,0,0,0,1|1,0,0]=3 236 B9R0.11 CC(O)(CC(=O)O)C(=O)O Z1255442426 [0,1,0,0,0,1|0,0,0]=2 237 B9R0.23 C=CC(=O)N(C)CC(=O)O Z316091412 [0,1,0,0,0,1|2,0,0]=4 238 B9R0.23 COC(=O)C(C)CC(=O)C Z838956118 [0,1,0,0,0,1|1,0,0]=3 239 B9R0.23 COC(=O)C(C)CC(=O)O Z1365493289 [0,1,0,0,0,1|0,0,0]=2 240 B9R0.23 COC(=O)N(C)CC(=O)O Z319610256 [0,1,0,0,0,1|1,0,0]=3 241 B9R0.39 CC(=O)NC(CO)C(=O)O Z239132792 [0,1,0,0,0,1|1,0,0]=3 242 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O Z1143441555 [0,1,0,0,0,1|1,0,0]=3 243 B9R0.39 CCC(CC(=O)O)C(=O)O Z1205493643 [0,1,0,0,0,1|0,0,0]=2 244 B9R0.39 CCC(NC(=O)N)C(=O)O Z90663559 [0,1,0,0,0,1|1,0,0]=3 245 B9R0.39 N=C(N)NC(CS)C(=O)O Z1262518379 [0,1,0,0,0,1|2,0,0]=4 246 B9R0.39 NC(=O)NC(CO)C(=O)O Z57009601 [0,1,0,0,0,1|1,0,0]=3 247 B9R0.39 NCC(CC(=O)O)C(=O)O Z1532540523 [0,1,0,0,0,1|0,0,0]=2 248 B9R0.42 C=C(CC(=O)OC)C(=O)O Z1201617378 [0,1,0,0,0,1|0,0,2]=4 249 B9R0.42 C=CC(=O)NC(O)C(=O)O Z1203731084 [0,1,0,0,0,1|2,0,0]=4 250 B9R0.42 CC(NC(=O)CCl)C(=O)O Z235363005 [0,1,0,0,0,1|1,0,0]=3 251 B9R0.42 CCC(=O)CC(N)C(=O)O Z1820077230 [0,1,0,0,0,1|2,0,0]=4 252 B9R0.42 CCC(=O)NC(C)C(=O)O Z239130514 [0,1,0,0,0,1|1,0,0]=3 253 B9R0.42 CNC(=O)NC(C)C(=O)O Z223131756 [0,1,0,0,0,1|1,0,0]=3 254 B9R0.42 COC(=O)C[C@H](N)C(=O)O Z1079458540 [0,1,0,0,0,1|1,0,0]=3 255 B9R0.57 CC(CS(=O)(=O)C)C(=O)O Z732206758 [0,1,0,0,0,1|1,0,1]=4 256 B9R0.57 CC(NS(=O)(=O)C)C(=O)O Z45674775 [0,1,0,0,0,1|1,0,1]=4 257 B9R0.57 C[C@H](NS(=O)(=O)C)C(=O)O Z115596342 [0,1,0,0,0,1|1,0,1]=4 258 B9R0.57 NC(CS(=O)(=O)O)C(=O)O Z1198149799 [0,1,0,0,0,1|2,0,0]=4 259 B9R0.57 O=C(O)C(O)CS(=O)(=O)O Z1198232967 [0,1,0,0,0,1|2,0,0]=4 260 B9R0.79 C/C(=C(/C)\C(=O)O)/C(=O)O Z2607361494 [0,1,0,0,0,1|0,0,1]=3 261 B9R0.79 CC(C(=O)O)C(C)C(=O)O Z1205493640 [0,1,0,0,0,1|0,0,0]=2 262 B9R0.79 O=C(O)C(O)C(O)C(=O)O Z104473036 [0,1,0,0,0,1|1,0,0]=3 263 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O Z1147451575 [0,1,0,0,0,1|1,0,0]=3 264 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O Z1147451717 [0,1,0,0,0,1|1,0,0]=3 265 B9R0.79 O=C(O)[C@H](S)[C@H](S)C(=O)O Z1255431202 [0,1,0,0,0,1|1,0,0]=3 266 B9R0.6 CCOC(=O)C(F)C(=O)C Z254254500 [0,2,0,0,0,0|2,0,0]=4 267 B9R0.6 COCC(C)C(C)C(=O)O Z1321942658 [0,2,0,0,0,0|1,0,1]=4 268 B9R0.25 COC(=O)C(C)S(=O)(=O)N Z818951928 [0,2,0,0,0,0|1,0,1]=4 269 B9R0.27 CCC(=O)C(C)C(=O)OC Z839827744 [0,2,0,0,0,0|1,0,0]=3 270 B9R0.27 CCC(O)C(C)C(=O)OC Z982132706 [0,2,0,0,0,0|1,0,1]=4 271 B9R0.27 COC(=O)C(F)C(=O)OC Z99599894 [0,2,0,0,0,0|1,0,0]=3 272 B9R0.28 CNC(=O)C(C)(C)C(=O)O Z2446540642 [0,2,0,0,0,0|1,0,0]=3 273 B9R0.28 COC(=O)C(C)(C)C(=O)C Z1255485815 [0,2,0,0,0,0|1,0,0]=3 274 B9R0.28 COC(=O)C(C)(C)C(=O)O Z1198232716 [0,2,0,0,0,0|0,0,0]=2 275 B9R0.29 CCC(C(=O)O)C(=O)OC Z1205494591 [0,2,0,0,0,0|0,0,0]=2 276 B9R0.29 COC(=O)C(OC)C(=O)O Z1205494676 [0,2,0,0,0,0|0,0,0]=2 277 B9R0.54 CC(C)C(C(=O)O)C(=O)O Z1201617379 [0,2,0,0,0,0|0,0,0]=2 278 B9R0.76 CCC(C)(C(=O)N)C(=O)O Z1203588411 [0,2,0,0,0,0|1,0,0]=3 279 B9R0.76 CCC(C)(C(=O)O)C(=O)O Z1205493706 [0,2,0,0,0,0|0,0,0]=2 280 B9R0.80 CC(C)(C(=O)O)S(=O)(=O)C Z991513538 [0,2,0,0,0,0|1,0,1]=4 281 B7R1.2 O=C1C=CC(=O)C1 Z1083219844 [1,0,0,1,0,0|2,0,0]=4 282 B7R1.2 O=C1CC(=O)NN1 Z1278925673 [1,0,0,1,0,0|2,0,0]=4 283 B7R1.2 O=C1COC(=O)N1 Z56762271 [1,0,0,1,0,0|2,0,0]=4 284 B7R1.4 CN1C=COC1=O Z2732441923 [1,0,0,1,0,0|2,0,0]=4 285 B7R1.18 O=C(O)C1CCC1 Z104472264 [1,0,0,1,0,0|1,0,1]=4 286 B7R1.18 O=C(O)C1CCN1 Z168878270 [1,0,0,1,0,0|2,0,0]=4 287 B7R1.18 O=C(O)C1CNC1 Z1171217434 [1,0,0,1,0,0|1,0,1]=4 288 B7R1.18 O=C(O)C1CSC1 Z1205495555 [1,0,0,1,0,0|0,1,1]=4 289 B7R1.19 CC(=O)C1(CO1)C Z1201620091 [1,0,0,1,0,0|1,0,1]=4 290 B7R1.19 CC1(CC1)C(=O)O Z1205493633 [1,0,0,1,0,0|1,0,1]=4 291 B9R1.35 CC1CC(CO1)C(=O)O Z1509040560 [0,0,0,1,0,1|1,0,1]=4 292 B9R1.35 NC(=O)C1CNC(=O)C1 Z57248576 [0,0,0,1,0,1|2,0,0]=4 293 B9R1.35 O=C1CC(CN1)C(=O)O Z239137534 [0,0,0,1,0,1|1,0,0]=3 294 B9R1.35 O=C1CC(CO1)C(=O)O Z1205493721 [0,0,0,1,0,1|0,0,0]=2 295 B9R1.35 O=C1CC(CS1)C(=O)O Z1201622329 [0,0,0,1,0,1|0,1,0]=3 296 B9R1.35 O=C1CCC(C1)C(=O)O Z1205493622 [0,0,0,1,0,1|1,0,0]=3 297 B9R1.35 O=C1CCC(N1)C(=O)O Z104474096 [0,0,0,1,0,1|1,0,0]=3 298 B9R1.35 O=C1CCC(O1)C(=O)O Z1198149867 [0,0,0,1,0,1|1,0,0]=3 299 B9R1.35 O=C1CCC(S1)C(=O)O Z1205655674 [0,0,0,1,0,1|1,0,0]=3 300 B9R1.35 O=C1CC[C@@H](N1)C(=O)O Z812534840 [0,0,0,1,0,1|1,0,0]=3 301 B9R1.35 O=C1CC[C@H](N1)C(=O)O Z1154378309 [0,0,0,1,0,1|1,0,0]=3 302 B9R1.35 O=C1CN[C@@H](C1)C(=O)O Z2902023119 [0,0,0,1,0,1|2,0,0]=4 303 B9R1.35 O=C1COC(C1)C(=O)O Z3002628864 [0,0,0,1,0,1|2,0,0]=4 304 B9R1.35 O=C1NC(CO1)C(=O)O Z1201627960 [0,0,0,1,0,1|0,0,0]=2 305 B9R1.35 O=C1NC(CS1)C(=O)O Z199409846 [0,0,0,1,0,1|0,1,0]=3 306 B9R1.35 O=C1NCC(N1)C(=O)O Z1162470818 [0,0,0,1,0,1|1,0,0]=3 307 B9R1.35 O=C1NCC(O1)C(=O)O Z1203735066 [0,0,0,1,0,1|1,0,0]=3 308 B9R1.35 O=C1N[C@@H](CS1)C(=O)O Z203038562 [0,0,0,1,0,1|0,1,0]=3 309 B9R1.35 O=C1OCC(O1)C(=O)O Z1889707900 [0,0,0,1,0,1|0,0,0]=2 310 B9R1.69 CC1NC(=O)COC1=O Z1203734682 [0,0,0,1,0,1|1,0,0]=3 311 B9R1.152 NC1(CC(=O)C1)C(=O)O Z4578587092 [0,0,0,1,0,1|2,0,0]=4 312 B9R1.161 NC(=O)[C@@H]1C[C@@H]1C(=O)O Z1955831192 [0,0,0,1,0,1|1,0,0]=3 313 B9R1.161 O=C(O)[C@@H]1C[C@H]1C(=O)O Z1198723936 [0,0,0,1,0,1|0,0,0]=2 314 B9R1.161 O=C(O)[C@@H]1C[C@H]1[N+](=O)[O-] Z2309898871 [0,0,0,1,0,1|1,0,1]=4 315 B9R1.161 O=C(O)[C@H]1C[C@H]1C(=O)O Z1955918485 [0,0,0,1,0,1|0,0,0]=2 316 B9R1.164 CC1(CC(C1)C(=O)O)O Z1205497177 [0,0,0,1,0,1|1,0,1]=4 317 B9R1.41 CC1OCCC1C(=O)O Z1263714390 [0,1,0,1,0,0|1,0,1]=4 318 B9R1.41 O=C(O)C1CCCC1O Z1080722426 [0,1,0,1,0,0|1,0,1]=4 319 B9R1.41 O=C(O)C1CCNC1=O Z1203733517 [0,1,0,1,0,0|1,0,0]=3 320 B9R1.168 NC(=O)C1(CC1)C(=O)O Z951182684 [0,1,0,1,0,0|1,0,0]=3 321 B7R0.6 CC(=O)CCC(=O)O Z104477318 [1,0,0,0,0,1|1,0,0]=3 322 B7R0.6 CC(=O)NCC(=O)O Z85886676 [1,0,0,0,0,1|1,0,0]=3 323 B7R0.6 CC(O)CCC(=O)O Z838959470 [1,0,0,0,0,1|1,0,1]=4 324 B7R0.6 CS(=O)CCC(=O)O Z667974346 [1,0,0,0,0,1|2,0,0]=4 325 B7R0.6 N=C(N)NCC(=O)O Z586248684 [1,0,0,0,0,1|2,0,0]=4 326 B7R0.6 N=C(N)SCC(=O)O Z2944342055 [1,0,0,0,0,1|2,0,0]=4 327 B7R0.6 NC(=O)NCC(=O)O Z57009586 [1,0,0,0,0,1|1,0,0]=3 328 B7R0.6 O=C(O)/C=C/C(=O)O Z57127460 [1,0,0,0,0,1|0,0,1]=3 329 B7R0.6 O=C(O)CCC(=O)O Z57127453 [1,0,0,0,0,1|0,0,0]=2 330 B7R0.6 O=C(O)CN[N+](=O)[O-] Z1198158238 [1,0,0,0,0,1|1,0,1]=4 331 B9R0.7 CC(=O)CCC(N)C(=O)O Z1436472892 [0,0,0,0,0,2|2,0,0]=4 332 B9R0.7 NC(=O)CCC(N)C(=O)O Z104497332 [0,0,0,0,0,2|2,0,0]=4 333 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O Z1203578189 [0,0,0,0,0,2|2,0,0]=4 334 B9R0.7 NC(=O)CC[C@H](N)C(=O)O Z756440074 [0,0,0,0,0,2|2,0,0]=4 335 B9R0.7 NC(CCC(=O)O)C(=O)O Z57127545 [0,0,0,0,0,2|1,0,0]=3 336 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O Z756440052 [0,0,0,0,0,2|1,0,0]=3 337 B9R0.7 N[C@H](CCC(=O)O)C(=O)O Z1741982700 [0,0,0,0,0,2|1,0,0]=3 338 B9R0.7 O=C(O)CCC(=O)C(=O)O Z57127547 [0,0,0,0,0,2|1,0,1]=4 339 B9R0.53 C/C(=C\C(=O)O)/CC(=O)O Z1198157053 [0,0,0,0,0,2|0,0,1]=3 340 B9R0.53 CC(CC(=O)O)CC(=O)O Z1041180516 [0,0,0,0,0,2|0,0,0]=2 341 B9R0.53 CC(CC(=O)O)NC(=O)N Z398943198 [0,0,0,0,0,2|1,0,0]=3 342 B9R0.53 CN(CC(=O)O)CC(=O)O Z119894774 [0,0,0,0,0,2|1,0,0]=3 343 B9R0.53 O=C(O)CC(O)CC(=O)O Z1198167174 [0,0,0,0,0,2|1,0,0]=3