0 B7R0.16 CC(=C(F)C(=O)O)C Z1205494362 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.16 CC(=O)C(C)C(=O)C Z56943775 [0,0,0,0,0,0|2,0,2]=4 2 B7R0.16 CC(=O)C(N)C(=O)C Z360059858 [0,0,0,0,0,0|1,0,2]=3 3 B7R0.16 CC(C(=O)N)N(C)C Z4968292210 [0,0,0,0,0,0|4,0,0]=4 4 B7R0.16 CC(C(=O)O)C(=O)O Z787653408 [0,0,0,0,0,0|2,0,1]=3 5 B7R0.16 CC(C)C(Br)C(=O)O Z203888738 [0,0,0,0,0,0|2,0,0]=2 6 B7R0.16 CC(C)C(C)C(=O)O Z756391682 [0,0,0,0,0,0|2,0,0]=2 7 B7R0.16 CC(C)C(Cl)C(=O)O Z336080700 [0,0,0,0,0,0|2,0,0]=2 8 B7R0.16 CC(C)C(N)C(=O)N Z1266823200 [0,0,0,0,0,0|2,0,0]=2 9 B7R0.16 CC(C)C(N)C(=O)O Z57127382 [0,0,0,0,0,0|1,0,0]=1 10 B7R0.16 CC(C)C(S)C(=O)O Z808230896 [0,0,0,0,0,0|2,0,0]=2 11 B7R0.16 CC(C)[C@@H](N)C(=O)N Z1198153018 [0,0,0,0,0,0|2,0,0]=2 12 B7R0.16 CC(C)[C@@H](N)C(=O)O Z813018028 [0,0,0,0,0,0|1,0,0]=1 13 B7R0.16 CC(C)[C@H](N)C(=O)O Z756430564 [0,0,0,0,0,0|1,0,0]=1 14 B7R0.16 CC(N)C(C)C(=O)O Z1198162847 [0,0,0,0,0,0|2,0,0]=2 15 B7R0.16 CC(O)C(C)C(=O)O Z982137146 [0,0,0,0,0,0|1,0,0]=1 16 B7R0.16 CC(O)C(O)C(C)O Z1896181589 [0,0,0,0,0,0|2,0,1]=3 17 B7R0.16 C[C@@H](C(=O)O)N(C)C Z1350606494 [0,0,0,0,0,0|3,0,0]=3 18 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O Z1201618669 [0,0,0,0,0,0|0,0,0]=0 19 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O Z813019058 [0,0,0,0,0,0|0,0,0]=0 20 B7R0.16 C[C@H](C(=O)O)N(C)C Z1205493968 [0,0,0,0,0,0|3,0,0]=3 21 B7R0.16 C[C@H](O)[C@H](N)C(=O)O Z1162448524 [0,0,0,0,0,0|0,0,0]=0 22 B7R0.16 NC(=O)C(N)C(=O)N Z235333079 [0,0,0,0,0,0|2,0,2]=4 23 B7R0.16 O=C(O)C(O)C(=O)O Z90123595 [0,0,0,0,0,0|2,0,1]=3 24 B6R0.2 C/C(=C/C(=O)O)/I Z1508917269 [1,0,0,0,0,0|1,0,2]=4 25 B6R0.2 C=C(C)CC(=O)O Z295890066 [1,0,0,0,0,0|1,0,1]=3 26 B6R0.2 CC(=CC(=O)O)C Z104480144 [1,0,0,0,0,0|1,0,2]=4 27 B6R0.2 CC(=O)CC(C)N Z57329385 [1,0,0,0,0,0|2,0,0]=3 28 B6R0.2 CC(C)CB(O)O Z1098324138 [1,0,0,0,0,0|2,0,1]=4 29 B6R0.2 CC(C)CC(=N)N Z1346385639 [1,0,0,0,0,0|3,0,0]=4 30 B6R0.2 CC(C)CC(=O)N Z33546511 [1,0,0,0,0,0|2,0,0]=3 31 B6R0.2 CC(C)CC(=O)O Z104474910 [1,0,0,0,0,0|1,0,0]=2 32 B6R0.2 CC(C)NC(=O)N Z56887677 [1,0,0,0,0,0|3,0,0]=4 33 B6R0.2 CC(N)CC(=O)N Z594220690 [1,0,0,0,0,0|2,0,0]=3 34 B6R0.2 CC(N)CC(=O)O Z147647144 [1,0,0,0,0,0|1,0,0]=2 35 B6R0.2 CC(N)CS(=O)C Z1238793449 [1,0,0,0,0,0|3,0,0]=4 36 B6R0.2 CN(C)CC(=O)N Z54750057 [1,0,0,0,0,0|3,0,0]=4 37 B6R0.2 CN(C)CC(=O)O Z235580496 [1,0,0,0,0,0|2,0,0]=3 38 B6R0.2 CS(=O)CC(=O)N Z1203581973 [1,0,0,0,0,0|2,0,1]=4 39 B6R0.2 C[C@H](N)CC(=O)O Z1741969208 [1,0,0,0,0,0|1,0,0]=2 40 B6R0.2 NC(=O)CC(=O)O Z963467736 [1,0,0,0,0,0|1,0,2]=4 41 B6R0.2 O=C(O)CC(=O)O Z57965450 [1,0,0,0,0,0|1,0,1]=3 42 B6R0.3 C#CC(N)C(C)C Z1982493902 [1,0,0,0,0,0|2,0,1]=4 43 B6R0.3 C#C[C@@H](N)C(C)C Z4351247948 [1,0,0,0,0,0|2,0,1]=4 44 B6R0.3 C=CC(N)C(=O)O Z3244810526 [1,0,0,0,0,0|0,0,2]=3 45 B6R0.3 CC(C#N)C(=O)O Z852759720 [1,0,0,0,0,0|2,0,1]=4 46 B6R0.3 CC(C)C(N)C#N Z1266854874 [1,0,0,0,0,0|2,0,1]=4 47 B6R0.3 CC(C)C(N)CN Z1266933925 [1,0,0,0,0,0|2,0,1]=4 48 B6R0.3 CC(C)N(C)C=O Z1258520821 [1,0,0,0,0,0|3,0,0]=4 49 B6R0.3 CC(C)[C@@H](N)C#N Z1695797928 [1,0,0,0,0,0|2,0,1]=4 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Z1278590830 [1,0,0,0,0,0|2,0,0]=3 68 B6R0.3 CN[C@@H](C)C(=O)N Z2143576643 [1,0,0,0,0,0|3,0,0]=4 69 B6R0.3 COC(C)C(=O)C Z447898138 [1,0,0,0,0,0|3,0,0]=4 70 B6R0.3 COC(C)C(=O)N Z223645218 [1,0,0,0,0,0|3,0,0]=4 71 B6R0.3 COC(C)C(=O)O Z316258898 [1,0,0,0,0,0|2,0,0]=3 72 B6R0.3 CSC(C)C(=O)O Z149191750 [1,0,0,0,0,0|2,0,0]=3 73 B6R0.3 CSC(C)C(C)O Z1273036711 [1,0,0,0,0,0|3,0,0]=4 74 B6R0.3 NC(CO)C(=O)O Z57396986 [1,0,0,0,0,0|0,0,0]=1 75 B6R0.3 NC(CS)C(=O)O Z966690626 [1,0,0,0,0,0|0,1,0]=2 76 B6R0.3 NCC(N)C(=O)O Z2465863279 [1,0,0,0,0,0|1,0,0]=2 77 B6R0.3 NCC(O)C(=O)N Z1889902538 [1,0,0,0,0,0|3,0,0]=4 78 B6R0.3 NC[C@@H](F)C(=O)O Z2695741427 [1,0,0,0,0,0|2,0,0]=3 79 B6R0.3 N[C@@H](CO)C(=O)O Z756440058 [1,0,0,0,0,0|0,0,0]=1 80 B6R0.3 N[C@@H](CS)C(=O)O Z760035162 [1,0,0,0,0,0|0,1,0]=2 81 B6R0.3 N[C@H](CO)C(=O)O Z1070067572 [1,0,0,0,0,0|0,0,0]=1 82 B6R0.3 O=C(O)C(=O)CBr Z1079181768 [1,0,0,0,0,0|2,0,1]=4 83 B8R0.2 C=CC(C)C(C)C(=O)O Z1205494257 [0,1,0,0,0,0|2,0,0]=3 84 B8R0.2 CC(CN)C(F)C(=O)O Z3556611783 [0,1,0,0,0,0|2,0,0]=3 85 B8R0.2 CCC(C)C(=O)C(=O)O Z1205493610 [0,1,0,0,0,0|2,0,1]=4 86 B8R0.2 CCC(C)C(C)C(=O)O Z792363910 [0,1,0,0,0,0|2,0,0]=3 87 B8R0.2 CCC(C)C(N)C(=O)N Z56979347 [0,1,0,0,0,0|2,0,0]=3 88 B8R0.2 CCC(C)C(N)C(=O)O Z104473608 [0,1,0,0,0,0|1,0,0]=2 89 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O Z1203578023 [0,1,0,0,0,0|1,0,0]=2 90 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O Z1203578040 [0,1,0,0,0,0|1,0,0]=2 91 B8R0.2 CC[C@@H](O)[C@@H](C)C(=O)O Z1205494177 [0,1,0,0,0,0|1,0,0]=2 92 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O Z1201618644 [0,1,0,0,0,0|1,0,0]=2 93 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O Z756427442 [0,1,0,0,0,0|1,0,0]=2 94 B8R0.2 CNC(=O)C(N)C(C)C Z1449756432 [0,1,0,0,0,0|2,0,0]=3 95 B8R0.2 CNC(=O)[C@@H](N)C(C)C Z1449756441 [0,1,0,0,0,0|2,0,0]=3 96 B8R0.2 COC(=O)C(Br)C(C)Br Z104508924 [0,1,0,0,0,0|2,0,0]=3 97 B8R0.2 COC(=O)C(C)C(=O)C Z839827758 [0,1,0,0,0,0|1,0,2]=4 98 B8R0.2 COC(=O)C(N)C(C)C Z2335631495 [0,1,0,0,0,0|1,0,0]=2 99 B8R0.2 COC(=O)C(N)C(C)O Z1695799434 [0,1,0,0,0,0|0,0,0]=1 100 B8R0.2 COC(=O)[C@@H](N)[C@@H](C)F Z4353916280 [0,1,0,0,0,0|1,0,0]=2 101 B8R0.2 COC(C)C(O)C(=O)O Z1509040637 [0,1,0,0,0,0|1,0,0]=2 102 B8R0.2 CSC(C)C(N)C(=O)O Z4511736963 [0,1,0,0,0,0|0,1,0]=2 103 B8R0.2 CSC(C)C(O)C(=O)O Z2787457174 [0,1,0,0,0,0|1,1,0]=3 104 B8R0.2 NC[C@@H](O)[C@@H](O)C(=O)O Z3270796459 [0,1,0,0,0,0|1,0,0]=2 105 B8R0.18 CC(C)C(CN)C(=O)O Z1259162105 [0,1,0,0,0,0|1,0,0]=2 106 B8R0.18 CC(C)C(CO)C(=O)O Z1205494781 [0,1,0,0,0,0|2,0,0]=3 107 B8R0.18 CCC(C(=O)O)N(C)C Z1431904010 [0,1,0,0,0,0|3,0,0]=4 108 B8R0.18 CSC(C(=O)O)C(C)C Z732206602 [0,1,0,0,0,0|2,0,0]=3 109 B8R0.27 CC(C(=O)O)C(C)(C)C Z792377250 [0,1,0,0,0,0|2,0,0]=3 110 B8R0.27 CC(C(=O)O)C(C)(F)F Z2216264420 [0,1,0,0,0,0|2,0,0]=3 111 B8R0.27 CC(C(=O)O)C(F)(F)F Z1205494054 [0,1,0,0,0,0|3,0,0]=4 112 B8R0.27 CC(C(=O)O)S(=O)(=O)C Z295403352 [0,1,0,0,0,0|2,0,1]=4 113 B8R0.27 CC(C(=O)O)S(=O)(=O)O Z1262510815 [0,1,0,0,0,0|3,0,0]=4 114 B8R0.27 CC(C)(C)C(=O)C(=O)O Z1187714783 [0,1,0,0,0,0|2,0,1]=4 115 B8R0.27 CC(C)(C)C(N)C(=O)O Z217166134 [0,1,0,0,0,0|1,0,0]=2 116 B8R0.27 CC(C)(C)C(O)C(=O)O Z803056544 [0,1,0,0,0,0|2,0,0]=3 117 B8R0.27 CC(C)(C)[C@H](N)C(=O)N Z1274177433 [0,1,0,0,0,0|2,0,0]=3 118 B8R0.27 CC(C)(C)[C@H](N)C(=O)O Z425412414 [0,1,0,0,0,0|1,0,0]=2 119 B8R0.27 CC(C)(O)C(O)C(=O)O Z1205493888 [0,1,0,0,0,0|1,0,0]=2 120 B8R0.27 CC(C)(O)[C@@H](O)C(=O)O Z1205494143 [0,1,0,0,0,0|1,0,0]=2 121 B8R0.27 CC(C)(S)C(N)C(=O)O Z203244248 [0,1,0,0,0,0|0,1,0]=2 122 B8R0.27 CC(C)(S)[C@@H](N)C(=O)O Z234896485 [0,1,0,0,0,0|0,1,0]=2 123 B8R0.27 CC(C)(S)[C@H](N)C(=O)O Z359371356 [0,1,0,0,0,0|0,1,0]=2 124 B8R0.27 CC(O)C(O)P(=O)(O)O Z2050515563 [0,1,0,0,0,0|2,0,0]=3 125 B8R0.27 CP(=O)(C)C(O)C(=O)O Z1262512998 [0,1,0,0,0,0|2,0,1]=4 126 B8R0.27 C[C@@H](O)[C@H](N)C(F)(F)F Z4381483521 [0,1,0,0,0,0|2,0,1]=4 127 B8R0.27 NC(=O)C(N)C(F)(F)F Z2171028120 [0,1,0,0,0,0|3,0,0]=4 128 B8R0.27 NC(C(=O)O)C(F)(F)F Z1837073442 [0,1,0,0,0,0|2,0,0]=3 129 B8R0.27 O=C(O)C(O)C(F)(F)F Z3225872563 [0,1,0,0,0,0|3,0,0]=4 130 B8R0.37 CC(C)(C(=O)O)C(F)F Z1205656337 [0,1,0,0,0,0|3,0,0]=4 131 B8R0.37 CC(C)C(C)(C)C(=O)O Z1198160164 [0,1,0,0,0,0|2,0,0]=3 132 B8R0.37 CC(C)C(C)(O)C(=O)O Z991569008 [0,1,0,0,0,0|2,0,0]=3 133 B8R0.37 CC(C)C(F)(F)C(=O)[O-] Z4020198961 [0,1,0,0,0,0|2,0,1]=4 134 B8R0.37 CC(N)(C(=O)O)C(=O)O Z4968335428 [0,1,0,0,0,0|1,0,1]=3 135 B8R0.37 CC(N)(C(=O)O)C(F)F Z3185477658 [0,1,0,0,0,0|2,0,0]=3 136 B8R0.37 CC(O)C(C)(N)C(=O)O Z2768110660 [0,1,0,0,0,0|0,0,0]=1 137 B8R0.37 CC(O)C(C)(O)C(=O)O Z1205494313 [0,1,0,0,0,0|1,0,0]=2 138 B8R0.37 CC(O)C(C)(O)C(C)O Z1896353427 [0,1,0,0,0,0|2,0,1]=4 139 B8R0.37 CN(C)C(C)(C)C(=O)O Z1431002715 [0,1,0,0,0,0|3,0,0]=4 140 B8R1.30 C[C@@H]1C[C@]1(N)C(=O)O Z4134701167 [0,0,0,1,0,0|1,0,0]=2 141 B8R1.31 N[C@@H]1CC[C@H]1C(=O)O Z2471604870 [0,0,0,1,0,0|2,0,0]=3 142 B8R1.31 O=C(O)C1CCC1F Z2035936452 [0,0,0,1,0,0|2,0,0]=3 143 B8R1.50 CC1CNC(=O)C1C Z1203745887 [0,0,0,1,0,0|3,0,0]=4 144 B8R1.50 CC1COC(=O)C1N Z3951586277 [0,0,0,1,0,0|1,0,0]=2 145 B8R1.50 N[C@H]1C(=O)NC[C@@H]1O Z5183356392 [0,0,0,1,0,0|1,0,0]=2 146 B8R1.54 CC(C(=O)O)C1CC1 Z792377292 [0,0,0,1,0,0|2,0,0]=3 147 B8R1.54 NC(=O)C(N)C1CC1 Z3183923231 [0,0,0,1,0,0|2,0,0]=3 148 B8R1.54 NC(=O)C(O)C1CC1 Z965049350 [0,0,0,1,0,0|3,0,0]=4 149 B8R1.54 NC(C(=O)O)C1CC1 Z1273089257 [0,0,0,1,0,0|1,0,0]=2 150 B8R1.54 O=C(O)C(O)C1CC1 Z802856440 [0,0,0,1,0,0|2,0,0]=3 151 B8R1.77 CC1(CC1C(=O)O)C Z979743336 [0,0,0,1,0,0|2,0,0]=3 152 B8R1.77 O=C(O)C1CC1(Br)Br Z600508418 [0,0,0,1,0,0|3,0,0]=4 153 B8R1.77 O=C(O)C1CC1(Cl)Cl Z56983732 [0,0,0,1,0,0|3,0,0]=4 154 B8R0.23 C=C(C)CC(N)C(=O)O Z317024962 [0,0,0,0,0,1|1,0,1]=3 155 B8R0.23 C=C(Cl)CC(N)C(=O)O Z2689845474 [0,0,0,0,0,1|1,0,2]=4 156 B8R0.23 CC(=O)NC(C)C(=O)O Z104483794 [0,0,0,0,0,1|1,0,2]=4 157 B8R0.23 CC(=O)N[C@@H](C)C(=O)O Z98655371 [0,0,0,0,0,1|1,0,2]=4 158 B8R0.23 CC(=O)N[C@H](C)C(=O)O Z829930658 [0,0,0,0,0,1|1,0,2]=4 159 B8R0.23 CC(C)C(C)CC(=O)O Z234897253 [0,0,0,0,0,1|2,0,0]=3 160 B8R0.23 CC(C)C(N)CC(=O)O Z975823290 [0,0,0,0,0,1|1,0,0]=2 161 B8R0.23 CC(C)CC(=O)C(=O)O Z975823226 [0,0,0,0,0,1|2,0,1]=4 162 B8R0.23 CC(C)CC(C)C(=O)O Z756390494 [0,0,0,0,0,1|2,0,0]=3 163 B8R0.23 CC(C)CC(N)C(=O)O Z57127546 [0,0,0,0,0,1|1,0,0]=2 164 B8R0.23 CC(C)C[C@@H](N)C(=O)O Z850973972 [0,0,0,0,0,1|1,0,0]=2 165 B8R0.23 CC(C)C[C@H](N)C(=O)O Z756437526 [0,0,0,0,0,1|1,0,0]=2 166 B8R0.23 CC(C)N(C)CC(=O)O Z763366300 [0,0,0,0,0,1|3,0,0]=4 167 B8R0.23 CC(C)NC(C)C(=O)O Z449368966 [0,0,0,0,0,1|2,0,0]=3 168 B8R0.23 CC(C)SC(C)C(=O)O Z214845364 [0,0,0,0,0,1|2,0,0]=3 169 B8R0.23 CC(CC(=O)O)N(C)C Z431539982 [0,0,0,0,0,1|3,0,0]=4 170 B8R0.23 CC(CC(F)F)C(=O)O Z1198342616 [0,0,0,0,0,1|3,0,0]=4 171 B8R0.23 CC(CN(C)C)C(=O)O Z2106602539 [0,0,0,0,0,1|3,0,0]=4 172 B8R0.23 CC(CS(=O)C)C(=O)O Z802572188 [0,0,0,0,0,1|2,0,1]=4 173 B8R0.23 CC(N)CC(C)C(=O)O Z5272192378 [0,0,0,0,0,1|2,0,0]=3 174 B8R0.23 CC(O)C(C)NC(=O)N Z1203589561 [0,0,0,0,0,1|2,0,0]=3 175 B8R0.23 CN(C)CC(O)C(=O)O Z1205494800 [0,0,0,0,0,1|3,0,0]=4 176 B8R0.23 NC(=O)CC(N)C(=O)O Z104481196 [0,0,0,0,0,1|1,0,2]=4 177 B8R0.23 NC(=O)C[C@@H](N)C(=O)O Z1147451758 [0,0,0,0,0,1|1,0,2]=4 178 B8R0.23 NC(=O)C[C@H](N)C(=O)O Z1066276474 [0,0,0,0,0,1|1,0,2]=4 179 B8R0.23 NC(=O)[C@@H](N)CC(=O)O Z1198149443 [0,0,0,0,0,1|1,0,2]=4 180 B8R0.23 NC(CC(=O)O)C(=O)O Z104474760 [0,0,0,0,0,1|1,0,1]=3 181 B8R0.23 NC(CC(F)F)C(=O)O Z1250080925 [0,0,0,0,0,1|2,0,0]=3 182 B8R0.23 N[C@@H](CC(=O)O)C(=O)O Z995084132 [0,0,0,0,0,1|1,0,1]=3 183 B8R0.23 N[C@H](CC(=O)O)C(=O)O Z1079451886 [0,0,0,0,0,1|1,0,1]=3 184 B8R0.23 O=C(O)CC(O)C(=O)O Z104473230 [0,0,0,0,0,1|2,0,1]=4 185 B8R0.23 O=C(O)CC(S)C(=O)O Z104478826 [0,0,0,0,0,1|2,0,1]=4 186 B8R0.23 O=C(O)C[C@@H](O)C(=O)O Z1205493568 [0,0,0,0,0,1|2,0,1]=4 187 B8R0.23 O=C(O)C[C@H](O)C(=O)O Z1201618618 [0,0,0,0,0,1|2,0,1]=4 188 B5R0.1 C#CCC(=O)O Z295890060 [2,0,0,0,0,0|0,0,2]=4 189 B5R0.1 C#CCC(C)O Z969111576 [2,0,0,0,0,0|1,0,1]=4 190 B5R0.1 C/C=C/C(=O)O Z104476026 [2,0,0,0,0,0|0,0,2]=4 191 B5R0.1 C=CCC(C)N Z1269638561 [2,0,0,0,0,0|2,0,0]=4 192 B5R0.1 CC(=O)CCO Z906206900 [2,0,0,0,0,0|1,0,0]=3 193 B5R0.1 CC(C)CCO Z104473558 [2,0,0,0,0,0|1,0,1]=4 194 B5R0.1 CC(C)NC=O Z1201617634 [2,0,0,0,0,0|2,0,0]=4 195 B5R0.1 CC(N)CCO Z385458430 [2,0,0,0,0,0|1,0,1]=4 196 B5R0.1 CC(O)CC#N Z847151284 [2,0,0,0,0,0|1,0,1]=4 197 B5R0.1 CC(O)CCN Z802904114 [2,0,0,0,0,0|1,0,1]=4 198 B5R0.1 CC(O)CCO Z104473530 [2,0,0,0,0,0|0,0,1]=3 199 B5R0.1 CCCC(=N)N Z1198394172 [2,0,0,0,0,0|2,0,0]=4 200 B5R0.1 CCCC(=O)N Z33546461 [2,0,0,0,0,0|1,0,0]=3 201 B5R0.1 CCCC(=O)O Z104495380 [2,0,0,0,0,0|0,0,0]=2 202 B5R0.1 CCOC(=O)N Z33546369 [2,0,0,0,0,0|2,0,0]=4 203 B5R0.1 CNCC(=O)N Z415678308 [2,0,0,0,0,0|2,0,0]=4 204 B5R0.1 CNCC(=O)O Z104480276 [2,0,0,0,0,0|1,0,0]=3 205 B5R0.1 CNCC(C)O Z138692700 [2,0,0,0,0,0|2,0,0]=4 206 B5R0.1 COCC(=O)N Z33546778 [2,0,0,0,0,0|2,0,0]=4 207 B5R0.1 COCC(=O)O Z104477404 [2,0,0,0,0,0|1,0,0]=3 208 B5R0.1 COCC(C)O Z825742124 [2,0,0,0,0,0|2,0,0]=4 209 B5R0.1 CSCC(=O)N Z33545668 [2,0,0,0,0,0|2,0,0]=4 210 B5R0.1 CSCC(C)O Z732208306 [2,0,0,0,0,0|2,0,0]=4 211 B5R0.1 C[C@@H](N)CCO Z1526453858 [2,0,0,0,0,0|1,0,1]=4 212 B5R0.1 C[C@@H](O)CCN Z1860991703 [2,0,0,0,0,0|1,0,1]=4 213 B5R0.1 N#CCC(=O)O Z104476112 [2,0,0,0,0,0|1,0,1]=4 214 B5R0.1 N=C(N)CCO Z1198394167 [2,0,0,0,0,0|2,0,0]=4 215 B5R0.1 NC(=O)CCO Z431951940 [2,0,0,0,0,0|1,0,0]=3 216 B5R0.1 NCCC(=O)N Z415728050 [2,0,0,0,0,0|2,0,0]=4 217 B5R0.1 NCCC(=O)O Z57127544 [2,0,0,0,0,0|1,0,0]=3 218 B5R0.1 NOCC(=O)O Z90662171 [2,0,0,0,0,0|2,0,0]=4 219 B5R0.1 O=C(O)CCCl Z203045320 [2,0,0,0,0,0|1,0,0]=3 220 B5R0.1 O=C(O)CCS Z104474322 [2,0,0,0,0,0|0,1,0]=3 221 B5R0.1 O=C(O)CNO Z1205493750 [2,0,0,0,0,0|1,0,0]=3 222 B5R0.3 C#CC(N)CO Z2235790715 [2,0,0,0,0,0|1,0,1]=4 223 B5R0.3 C=CC(N)CO Z2146514374 [2,0,0,0,0,0|1,0,0]=3 224 B5R0.3 CC/C(=N/O)/N Z241067842 [2,0,0,0,0,0|1,0,1]=4 225 B5R0.3 CCC(N)C#N Z445129502 [2,0,0,0,0,0|1,0,1]=4 226 B5R0.3 CCC(N)CN Z1263714131 [2,0,0,0,0,0|1,0,1]=4 227 B5R0.3 CCC(N)CO Z104474862 [2,0,0,0,0,0|0,0,1]=3 228 B5R0.3 CCC(O)CO Z600450538 [2,0,0,0,0,0|1,0,1]=4 229 B5R0.3 CCN(C)C=O Z1258520870 [2,0,0,0,0,0|2,0,0]=4 230 B5R0.3 CC[C@@H](N)C#N Z1203638467 [2,0,0,0,0,0|1,0,1]=4 231 B5R0.3 CC[C@@H](N)CO Z1203162359 [2,0,0,0,0,0|0,0,1]=3 232 B5R0.3 CC[C@H](N)CO Z1203162358 [2,0,0,0,0,0|0,0,1]=3 233 B5R0.3 N#CC(N)CO Z2301438409 [2,0,0,0,0,0|1,0,1]=4 234 B5R0.3 NC(CO)CO Z1203577940 [2,0,0,0,0,0|0,0,1]=3 235 B5R0.3 OCC(O)CO Z104473548 [2,0,0,0,0,0|1,0,1]=4 236 B5R0.5 CC(=O)C(=O)O Z104495240 [2,0,0,0,0,0|1,0,1]=4 237 B5R0.5 CC(=O)C(C)N Z1263529525 [2,0,0,0,0,0|1,0,0]=3 238 B5R0.5 CC(Br)C(=O)O Z57127555 [2,0,0,0,0,0|1,0,0]=3 239 B5R0.5 CC(C)C(=O)N Z57046209 [2,0,0,0,0,0|1,0,1]=4 240 B5R0.5 CC(C)C(=O)O Z104473380 [2,0,0,0,0,0|1,0,0]=3 241 B5R0.5 CC(Cl)C(=O)N Z56924427 [2,0,0,0,0,0|1,0,1]=4 242 B5R0.5 CC(Cl)C(=O)O Z147646840 [2,0,0,0,0,0|1,0,0]=3 243 B5R0.5 CC(N)C(=O)N Z54749436 [2,0,0,0,0,0|1,0,0]=3 244 B5R0.5 CC(N)C(=O)O Z57396987 [2,0,0,0,0,0|0,0,0]=2 245 B5R0.5 CC(N)C(C)N Z2335631664 [2,0,0,0,0,0|1,0,1]=4 246 B5R0.5 CC(O)C(=N)N Z2216711526 [2,0,0,0,0,0|1,0,1]=4 247 B5R0.5 CC(O)C(=O)N Z57206008 [2,0,0,0,0,0|0,0,1]=3 248 B5R0.5 CC(O)C(C)O Z104473532 [2,0,0,0,0,0|1,0,0]=3 249 B5R0.5 CC(S)C(=O)O Z104477082 [2,0,0,0,0,0|1,0,0]=3 250 B5R0.5 C[C@@H](N)C(=O)O Z802692914 [2,0,0,0,0,0|0,0,0]=2 251 B5R0.5 C[C@H](N)C(=O)N Z359371050 [2,0,0,0,0,0|1,0,0]=3 252 B5R0.5 C[C@H](N)C(=O)O Z756424912 [2,0,0,0,0,0|0,0,0]=2 253 B5R0.5 O=C(O)C(=O)O Z1741978903 [2,0,0,0,0,0|1,0,1]=4 254 B5R0.5 O=C(O)C(Cl)Cl Z104476414 [2,0,0,0,0,0|2,0,0]=4 255 B5R0.5 O=C(O)C(F)F Z104474070 [2,0,0,0,0,0|2,0,0]=4 256 B7R0.2 CC(=O)CC(C)C#N Z1258995681 [1,1,0,0,0,0|2,0,0]=4 257 B7R0.2 CC(C)NC(=O)CO Z431952044 [1,1,0,0,0,0|2,0,0]=4 258 B7R0.2 CC(CN)CC(=O)O Z1436472873 [1,1,0,0,0,0|1,0,0]=3 259 B7R0.2 CCC(C)CC(=O)O Z352782882 [1,1,0,0,0,0|1,0,0]=3 260 B7R0.2 CCC(N)CC(=O)O Z1708090940 [1,1,0,0,0,0|1,0,0]=3 261 B7R0.2 CCN(C)CC(=O)O Z1459897022 [1,1,0,0,0,0|2,0,0]=4 262 B7R0.2 CN(CC(=O)O)N=O Z1198151307 [1,1,0,0,0,0|1,0,1]=4 263 B7R0.2 CNC(=O)CC(=O)O Z963467722 [1,1,0,0,0,0|0,0,2]=4 264 B7R0.2 CNC(=O)CC(C)N Z1457935170 [1,1,0,0,0,0|2,0,0]=4 265 B7R0.2 CNC(C)CC(=O)N Z3070230004 [1,1,0,0,0,0|2,0,0]=4 266 B7R0.2 COC(=O)CC(C)N Z169856728 [1,1,0,0,0,0|1,0,0]=3 267 B7R0.2 COC(C)CC(=O)O Z431536426 [1,1,0,0,0,0|0,0,0]=2 268 B7R0.2 NCC(O)CC(=O)O Z1255390571 [1,1,0,0,0,0|0,0,0]=2 269 B7R0.2 NC[C@@H](O)CC(=O)O Z1203578293 [1,1,0,0,0,0|0,0,0]=2 270 B7R0.2 NC[C@H](O)CC(=O)O Z1198160294 [1,1,0,0,0,0|0,0,0]=2 271 B7R0.9 CC(=O)CC(C)(C)C Z1171198845 [1,1,0,0,0,0|2,0,0]=4 272 B7R0.9 CC(C)(Br)CC(=O)O Z1262512457 [1,1,0,0,0,0|1,0,0]=3 273 B7R0.9 CC(C)(C)CC(=O)N Z278515142 [1,1,0,0,0,0|2,0,0]=4 274 B7R0.9 CC(C)(C)CC(=O)O Z104478420 [1,1,0,0,0,0|1,0,0]=3 275 B7R0.9 CC(C)(N)CC(=O)N Z1459435491 [1,1,0,0,0,0|2,0,0]=4 276 B7R0.9 CC(C)(N)CC(=O)O Z1255523279 [1,1,0,0,0,0|1,0,0]=3 277 B7R0.9 CC(C)(O)CC(=N)N Z3804955217 [1,1,0,0,0,0|2,0,0]=4 278 B7R0.9 CC(C)(O)CC(=O)O Z982131798 [1,1,0,0,0,0|0,0,0]=2 279 B7R0.9 CC(F)(F)CC(=O)O Z1205496030 [1,1,0,0,0,0|1,0,0]=3 280 B7R0.9 CC(O)CC(C)(C)O Z1255485267 [1,1,0,0,0,0|1,0,1]=4 281 B7R0.9 CC(O)CS(=O)(=O)C Z991513264 [1,1,0,0,0,0|1,0,1]=4 282 B7R0.9 CC(O)CS(=O)(=O)[O-] Z3300698020 [1,1,0,0,0,0|1,0,1]=4 283 B7R0.9 CS(=O)(=O)CC(=O)O Z295402410 [1,1,0,0,0,0|1,0,1]=4 284 B7R0.9 O=C(O)CP(=O)(O)O Z277558864 [1,1,0,0,0,0|2,0,0]=4 285 B7R0.5 C#CCC(N)C(=O)N Z1203582923 [1,1,0,0,0,0|1,0,1]=4 286 B7R0.5 C/C=C/C(O)C(=O)O Z2515207189 [1,1,0,0,0,0|1,0,1]=4 287 B7R0.5 C=CCC(N)C(=O)O Z317024964 [1,1,0,0,0,0|0,0,1]=3 288 B7R0.5 C=CC[C@@H](N)C(=O)O Z1374884973 [1,1,0,0,0,0|0,0,1]=3 289 B7R0.5 CC(C)C(N)CCO Z979743766 [1,1,0,0,0,0|1,0,1]=4 290 B7R0.5 CC(CCN)C(=O)O Z2298167292 [1,1,0,0,0,0|1,0,0]=3 291 B7R0.5 CCCC(C)C(=O)O Z104477112 [1,1,0,0,0,0|1,0,0]=3 292 B7R0.5 CCCC(N)C(=O)O Z317024724 [1,1,0,0,0,0|0,0,0]=2 293 B7R0.5 CCC[C@@H](N)C(=O)O Z763365012 [1,1,0,0,0,0|0,0,0]=2 294 B7R0.5 CCC[C@H](N)C(=O)O Z1033300662 [1,1,0,0,0,0|0,0,0]=2 295 B7R0.5 CCNC(C)C(=O)O Z3181996310 [1,1,0,0,0,0|1,0,0]=3 296 B7R0.5 CCOC(C)C(=O)O Z316258934 [1,1,0,0,0,0|1,0,0]=3 297 B7R0.5 CNCC(C)C(=O)O Z1270387301 [1,1,0,0,0,0|1,0,0]=3 298 B7R0.5 COCC(C)C(=O)O Z431541094 [1,1,0,0,0,0|1,0,0]=3 299 B7R0.5 COCC(N)C(=O)O Z1613478163 [1,1,0,0,0,0|0,0,0]=2 300 B7R0.5 COCC(N)C(C)C Z825742262 [1,1,0,0,0,0|1,0,1]=4 301 B7R0.5 CSCC(C)C(=O)O Z732206684 [1,1,0,0,0,0|1,0,0]=3 302 B7R0.5 CSCC(N)C(=O)O Z317025996 [1,1,0,0,0,0|0,0,0]=2 303 B7R0.5 NC(CCF)C(=O)O Z2470036329 [1,1,0,0,0,0|0,0,0]=2 304 B7R0.5 NC(CCO)C(=O)O Z234896487 [1,1,0,0,0,0|0,0,0]=2 305 B7R0.5 NCCC(F)C(=O)O Z3235903750 [1,1,0,0,0,0|1,0,0]=3 306 B7R0.5 NCC[C@H](N)C(=O)O Z1741978716 [1,1,0,0,0,0|0,0,0]=2 307 B7R0.5 NCC[C@H](O)C(=O)O Z1203578154 [1,1,0,0,0,0|1,0,0]=3 308 B7R0.5 N[C@@H](CCO)C(=O)O Z1172369006 [1,1,0,0,0,0|0,0,0]=2 309 B7R0.5 N[C@H](CCO)C(=O)O Z608345098 [1,1,0,0,0,0|0,0,0]=2 310 B7R0.10 CCC(C)C(=N)OC Z975823972 [1,1,0,0,0,0|2,0,0]=4 311 B7R0.10 CCC(C)C(=O)CN Z4526173679 [1,1,0,0,0,0|2,0,0]=4 312 B7R0.10 CCC(C)C(N)CO Z1255523308 [1,1,0,0,0,0|1,0,1]=4 313 B7R0.10 CCC(N)C(=O)NC Z1449756338 [1,1,0,0,0,0|1,0,0]=3 314 B7R0.10 CNC(=O)C(N)CO Z1203584884 [1,1,0,0,0,0|1,0,0]=3 315 B7R0.10 COC(=O)C(C)CN Z1357902409 [1,1,0,0,0,0|2,0,0]=4 316 B7R0.10 COC(=O)C(C)SC Z821313006 [1,1,0,0,0,0|2,0,0]=4 317 B7R0.10 COC(=O)C(N)CF Z1255489945 [1,1,0,0,0,0|1,0,0]=3 318 B7R0.10 COC(=O)C(N)CO Z104479480 [1,1,0,0,0,0|0,0,0]=2 319 B7R0.10 COC(=O)C(N)CS Z56917374 [1,1,0,0,0,0|0,1,0]=3 320 B7R0.10 COC(=O)[C@@H](F)CN Z2830704461 [1,1,0,0,0,0|2,0,0]=4 321 B7R0.10 COC(=O)[C@@H](N)CS Z1741970632 [1,1,0,0,0,0|0,1,0]=3 322 B7R0.10 COC(=O)[C@@H](O)CN Z1540004832 [1,1,0,0,0,0|2,0,0]=4 323 B7R0.10 OC[C@H](O)[C@H](O)CO Z1203161930 [1,1,0,0,0,0|1,0,1]=4 324 B7R0.13 CC(=O)C(C)(C)CO Z1216812592 [1,1,0,0,0,0|2,0,0]=4 325 B7R0.13 CC(Br)(CBr)C(=O)O Z104503534 [1,1,0,0,0,0|2,0,0]=4 326 B7R0.13 CC(C)(CF)C(=O)O Z1205495490 [1,1,0,0,0,0|2,0,0]=4 327 B7R0.13 CC(C)(CN)C(=O)O Z2235387237 [1,1,0,0,0,0|2,0,0]=4 328 B7R0.13 CC(C)(CO)C(=O)O Z997726628 [1,1,0,0,0,0|1,0,0]=3 329 B7R0.13 CC(C)C(C)(N)CO Z2160887261 [1,1,0,0,0,0|1,0,1]=4 330 B7R0.13 CC(N)(CN)C(=O)O Z2050725177 [1,1,0,0,0,0|1,0,0]=3 331 B7R0.13 CC(N)(CO)C(=O)O Z1509051726 [1,1,0,0,0,0|0,0,0]=2 332 B7R0.13 CC(O)(CO)C(=O)O Z1205493767 [1,1,0,0,0,0|1,0,0]=3 333 B7R0.13 CC(O)C(C)(O)CO Z1896353165 [1,1,0,0,0,0|1,0,1]=4 334 B7R0.13 CCC(C)(Br)C(=O)O Z1198221945 [1,1,0,0,0,0|1,0,0]=3 335 B7R0.13 CCC(C)(C)C(=O)N Z995039228 [1,1,0,0,0,0|2,0,0]=4 336 B7R0.13 CCC(C)(C)C(=O)O Z995036360 [1,1,0,0,0,0|1,0,0]=3 337 B7R0.13 CCC(C)(N)C(=O)N Z992716994 [1,1,0,0,0,0|1,0,0]=3 338 B7R0.13 CCC(C)(N)C(=O)O Z317024736 [1,1,0,0,0,0|0,0,0]=2 339 B7R0.13 CCC(C)(O)C(=O)O Z788000964 [1,1,0,0,0,0|1,0,0]=3 340 B7R0.13 CNC(C)(C)C(=O)O Z2381576028 [1,1,0,0,0,0|2,0,0]=4 341 B7R0.13 COC(C)(C)C(=O)O Z803492148 [1,1,0,0,0,0|2,0,0]=4 342 B7R0.13 CSC(C)(C)C(=O)O Z803544000 [1,1,0,0,0,0|2,0,0]=4 343 B7R0.14 CC(C)(C)C(N)CO Z2004547930 [1,1,0,0,0,0|1,0,1]=4 344 B7R0.14 CCC(N)C(C)(C)O Z2216302967 [1,1,0,0,0,0|1,0,1]=4 345 B7R0.15 CCC(C#N)C(=O)O Z1117899421 [1,1,0,0,0,0|0,0,1]=3 346 B7R0.15 CCC(CC)C(=O)N Z365255920 [1,1,0,0,0,0|2,0,0]=4 347 B7R0.15 CCC(CO)C(=O)[O-] Z2442085377 [1,1,0,0,0,0|1,0,1]=4 348 B7R0.15 CCC(NC)C(=O)O Z818727142 [1,1,0,0,0,0|0,0,0]=2 349 B7R0.15 CCC(OC)C(=O)O Z449367058 [1,1,0,0,0,0|1,0,0]=3 350 B7R0.15 CCC(SC)C(=O)O Z732206700 [1,1,0,0,0,0|1,0,0]=3 351 B7R0.15 CNC(CN)C(=O)O Z1982493964 [1,1,0,0,0,0|1,0,0]=3 352 B7R0.15 COC(CN)C(=O)O Z1603778808 [1,1,0,0,0,0|1,0,0]=3 353 B7R0.15 NCC(CN)C(=O)O Z5183354524 [1,1,0,0,0,0|1,0,0]=3 354 B9R0.10 CC(C)(C)C(N)CC(=O)O Z1582263789 [0,1,0,0,0,1|1,0,0]=3 355 B9R0.10 CC(CC(=O)O)C(C)(C)C Z352782682 [0,1,0,0,0,1|2,0,0]=4 356 B9R0.10 CC(CC(=O)O)C(C)(C)N Z3244926252 [0,1,0,0,0,1|2,0,0]=4 357 B9R0.10 NC(CC(=O)O)C(F)(F)F Z56782526 [0,1,0,0,0,1|2,0,0]=4 358 B9R0.11 CC(C)CC(C)(C)C(=O)O Z995179602 [0,1,0,0,0,1|2,0,0]=4 359 B9R0.11 CC(C)CC(C)(N)C(=O)N Z477337822 [0,1,0,0,0,1|2,0,0]=4 360 B9R0.11 CC(C)CC(C)(N)C(=O)O Z4767745729 [0,1,0,0,0,1|1,0,0]=3 361 B9R0.11 CC(C)OC(C)(C)C(=O)O Z803494892 [0,1,0,0,0,1|2,0,0]=4 362 B9R0.11 CC(N)(CC(=O)O)C(F)F Z3752641567 [0,1,0,0,0,1|2,0,0]=4 363 B9R0.11 CC(N)C(C)(C)CC(=O)O Z4138536717 [0,1,0,0,0,1|2,0,0]=4 364 B9R0.23 CCC(C)C(O)CC(=O)O Z982132268 [0,1,0,0,0,1|2,0,0]=4 365 B9R0.23 CNC(=O)C(N)CC(C)C Z815264052 [0,1,0,0,0,1|2,0,0]=4 366 B9R0.23 COC(=O)C(N)CC(C)C Z56960272 [0,1,0,0,0,1|1,0,0]=3 367 B9R0.23 COC(=O)C(N)CN(C)C Z2096088400 [0,1,0,0,0,1|2,0,0]=4 368 B9R0.23 COC(=O)C(O)CC(C)C Z965047572 [0,1,0,0,0,1|2,0,0]=4 369 B9R0.39 CC(C)CC(CN)C(=O)O Z1948934651 [0,1,0,0,0,1|1,0,0]=3 370 B9R0.39 CCC(CC(=O)O)C(C)C Z608350044 [0,1,0,0,0,1|2,0,0]=4 371 B9R0.39 CCC(CC(C)C)C(=O)O Z756391140 [0,1,0,0,0,1|2,0,0]=4 372 B9R0.39 CCC(NC(C)C)C(=O)O Z2306604116 [0,1,0,0,0,1|2,0,0]=4 373 B9R0.39 COC(CC(C)C)C(=O)O Z1205496164 [0,1,0,0,0,1|2,0,0]=4 374 B9R0.39 NCC(CC(=O)O)C(=O)O Z1532540523 [0,1,0,0,0,1|1,0,1]=4 375 B9R0.39 NCC(CC(=O)O)C(F)F Z1262560350 [0,1,0,0,0,1|2,0,0]=4 376 B9R0.42 CCC(=O)CC(N)C(=O)O Z1820077230 [0,1,0,0,0,1|0,0,2]=4 377 B9R0.42 CCC(C)CC(N)C(=O)O Z2306603552 [0,1,0,0,0,1|1,0,0]=3 378 B9R0.42 COC(=O)C[C@H](N)C(=O)O Z1079458540 [0,1,0,0,0,1|0,0,2]=4 379 B9R0.42 O=C(O)C(O)CC(O)CO Z1262514590 [0,1,0,0,0,1|1,0,0]=3 380 B9R0.57 CC(C)(C)CC(N)C(=O)O Z1492781338 [0,1,0,0,0,1|1,0,0]=3 381 B9R0.57 CC(C)(C)CC(O)C(=O)O Z1041195612 [0,1,0,0,0,1|2,0,0]=4 382 B9R0.57 CC(C)(Cl)CC(N)C(=O)O Z2432627366 [0,1,0,0,0,1|1,0,0]=3 383 B9R0.57 CC(CC(C)(C)C)C(=O)O Z1198149948 [0,1,0,0,0,1|2,0,0]=4 384 B9R0.57 CC(CC(C)(C)N)C(=O)O Z1742056030 [0,1,0,0,0,1|2,0,0]=4 385 B9R0.57 CC(F)(F)CC(N)C(=O)O Z3325264018 [0,1,0,0,0,1|1,0,0]=3 386 B9R0.57 NC(CC(F)(F)F)C(=O)O Z1357902358 [0,1,0,0,0,1|2,0,0]=4 387 B9R0.57 NC(CS(=O)(=O)O)C(=O)O Z1198149799 [0,1,0,0,0,1|2,0,0]=4 388 B9R0.79 CC(C)C(C)C(N)C(=O)O Z1203580293 [0,1,0,0,0,1|1,0,0]=3 389 B9R0.79 CC(C)C(N)C(O)C(=O)O Z1203578698 [0,1,0,0,0,1|1,0,0]=3 390 B9R0.6 CCCC(C)C(N)C(=O)O Z905051876 [0,2,0,0,0,0|1,0,0]=3 391 B9R0.6 CCOC(=O)C(N)C(C)C Z1511495073 [0,2,0,0,0,0|1,0,0]=3 392 B9R0.6 COCC(C)C(C)C(=O)O Z1321942658 [0,2,0,0,0,0|1,0,0]=3 393 B9R0.25 CNC(=O)C(N)C(C)(C)C Z1486405887 [0,2,0,0,0,0|2,0,0]=4 394 B9R0.25 COC(=O)C(N)C(C)(C)C Z2736427680 [0,2,0,0,0,0|1,0,0]=3 395 B9R0.25 COC(=O)C(N)C(F)(F)F Z1201624681 [0,2,0,0,0,0|2,0,0]=4 396 B9R0.25 COC(=O)C(O)C(C)(C)C Z965047812 [0,2,0,0,0,0|2,0,0]=4 397 B9R0.25 COC(=O)[C@@H](N)C(C)(C)F Z4917184507 [0,2,0,0,0,0|1,0,0]=3 398 B9R0.27 C=CC(C)C(N)C(=O)OC Z1592025232 [0,2,0,0,0,0|1,0,0]=3 399 B9R0.27 CCC(C)C(N)C(=O)OC Z90123616 [0,2,0,0,0,0|1,0,0]=3 400 B9R0.27 CCC(N)C(O)C(=O)OC Z2232973431 [0,2,0,0,0,0|2,0,0]=4 401 B9R0.27 CCC(O)C(C)C(=O)OC Z982132706 [0,2,0,0,0,0|1,0,0]=3 402 B9R0.27 O=C[C@H](O)[C@@H](O)[C@@H](O)CO Z1201619244 [0,2,0,0,0,0|1,0,1]=4 403 B9R0.27 O=C[C@H](O)[C@@H](O)[C@H](O)CO Z1255438834 [0,2,0,0,0,0|1,0,1]=4 404 B9R0.27 O=C[C@H](O)[C@H](O)[C@H](O)CO Z1255372712 [0,2,0,0,0,0|1,0,1]=4 405 B9R0.28 CCC(N)C(C)(C)C(=O)O Z1262517126 [0,2,0,0,0,0|2,0,0]=4 406 B9R0.28 CCC(O)C(F)(F)C(=O)O Z982139396 [0,2,0,0,0,0|1,0,0]=3 407 B9R0.28 COC(=O)C(C)(C)C(C)N Z3784708941 [0,2,0,0,0,0|2,0,0]=4 408 B9R0.29 CCC(C)C(NC)C(=O)O Z2472857058 [0,2,0,0,0,0|1,0,0]=3 409 B9R0.29 CNC(C(=O)OC)C(C)C Z3301588022 [0,2,0,0,0,0|1,0,0]=3 410 B9R0.32 CC(C)(CO)[C@@H](O)C(=O)O Z1205493806 [0,2,0,0,0,0|1,0,0]=3 411 B9R0.32 CCC(C)(C)C(N)C(=O)O Z2429425649 [0,2,0,0,0,0|1,0,0]=3 412 B9R0.32 CCC(C)(O)C(O)C(=O)O Z1205494592 [0,2,0,0,0,0|1,0,0]=3 413 B9R0.41 CCC(CC)C(N)C(=O)O Z1269638502 [0,2,0,0,0,0|1,0,0]=3 414 B9R0.33 CCCC(C(=O)O)C(C)C Z756391686 [0,2,0,0,0,0|2,0,0]=4 415 B9R0.33 CCNC(C(=O)O)C(C)C Z1259273177 [0,2,0,0,0,0|1,0,0]=3 416 B9R0.33 CCSC(C(=O)O)C(C)C Z332377408 [0,2,0,0,0,0|2,0,0]=4 417 B9R0.54 CC(C)C(C(=O)O)C(=O)O Z1201617379 [0,2,0,0,0,0|2,0,0]=4 418 B9R0.54 CC(C)C(C(=O)O)C(C)N Z2357417371 [0,2,0,0,0,0|1,0,0]=3 419 B9R0.54 CC(C)C(C(=O)O)N(C)C Z1259273255 [0,2,0,0,0,0|1,0,0]=3 420 B9R0.54 CC(C)[C@@H](C(=O)O)N(C)C Z1198175490 [0,2,0,0,0,0|1,0,0]=3 421 B9R0.54 CC(C)[C@H](C(=O)O)N(C)C Z1205495496 [0,2,0,0,0,0|1,0,0]=3 422 B9R0.72 CC(C)(C)C(CO)C(=O)O Z1205656785 [0,2,0,0,0,0|2,0,0]=4 423 B9R0.72 CSC(C(=O)O)C(C)(C)C Z1645899704 [0,2,0,0,0,0|2,0,0]=4 424 B9R0.76 CCC(N)(C(=O)N)C(C)C Z727616020 [0,2,0,0,0,0|2,0,0]=4 425 B9R0.49 CC(C)(C)C(N)P(=O)(O)O Z56872271 [0,2,0,0,0,0|2,0,0]=4 426 B9R0.80 CC(C)(C)C(C)(C)C(=O)O Z1205493736 [0,2,0,0,0,0|2,0,0]=4 427 B9R0.80 CC(C)(F)C(C)(F)C(=O)O Z3463117068 [0,2,0,0,0,0|2,0,0]=4 428 B9R0.80 CC(C)(N)C(C)(C)C(=O)O Z1255523358 [0,2,0,0,0,0|2,0,0]=4 429 B9R0.80 CC(C)(O)C(F)(F)C(=O)O Z982139052 [0,2,0,0,0,0|1,0,0]=3 430 B9R0.80 CC(F)(F)C(C)(C)C(=O)O Z1262555899 [0,2,0,0,0,0|2,0,0]=4 431 B9R0.80 CC(N)(C(=O)O)C(F)(F)F Z1269704823 [0,2,0,0,0,0|2,0,0]=4 432 B7R1.2 CC1CC(=O)CN1 Z1509349081 [1,0,0,1,0,0|2,0,0]=4 433 B7R1.2 CC1CC(=O)NN1 Z217165562 [1,0,0,1,0,0|2,0,0]=4 434 B7R1.2 CC1CNC(=O)C1 Z959319678 [1,0,0,1,0,0|2,0,0]=4 435 B7R1.2 NC1CNC(=O)C1 Z1198329759 [1,0,0,1,0,0|2,0,0]=4 436 B7R1.2 O=C1CC(CN1)O Z1198157723 [1,0,0,1,0,0|1,0,0]=3 437 B7R1.12 CC(=O)C1CC1C Z1259336498 [1,0,0,1,0,0|2,0,0]=4 438 B7R1.12 CC1CC1C(=O)N Z33546780 [1,0,0,1,0,0|2,0,0]=4 439 B7R1.12 C[C@@H]1C[C@H]1C(=O)O Z1205493848 [1,0,0,1,0,0|1,0,0]=3 440 B7R1.12 C[C@H]1C[C@@H]1C(=O)O Z1205494110 [1,0,0,1,0,0|1,0,0]=3 441 B7R1.16 CC1(CC(=O)C1)C Z1386602397 [1,0,0,1,0,0|2,0,0]=4 442 B7R1.16 CC1(CC(=O)N1)C Z1238800208 [1,0,0,1,0,0|2,0,0]=4 443 B7R1.20 CC(=O)CC1CC1 Z1198160502 [1,0,0,1,0,0|2,0,0]=4 444 B7R1.20 NC(=O)CC1CC1 Z365255854 [1,0,0,1,0,0|2,0,0]=4 445 B7R1.20 O=C(O)CC1CC1 Z234893653 [1,0,0,1,0,0|1,0,0]=3 446 B7R1.4 C=C1CCOC1=O Z1255438435 [1,0,0,1,0,0|1,0,1]=4 447 B7R1.4 C=C1COCC1N Z3066568668 [1,0,0,1,0,0|2,0,0]=4 448 B7R1.4 CC1CCCC1=O Z813018382 [1,0,0,1,0,0|2,0,0]=4 449 B7R1.4 CC1CCNC1=O Z1198147219 [1,0,0,1,0,0|2,0,0]=4 450 B7R1.4 C[C@H]1OCC[C@H]1N Z2186882122 [1,0,0,1,0,0|1,0,1]=4 451 B7R1.4 NC1CCOC1=O Z56921763 [1,0,0,1,0,0|0,0,0]=2 452 B7R1.4 NC1CCSC1=O Z56922158 [1,0,0,1,0,0|0,1,0]=3 453 B7R1.4 NC1CONC1=O Z336087816 [1,0,0,1,0,0|1,0,0]=3 454 B7R1.4 NN1CCOC1=O Z1198147716 [1,0,0,1,0,0|1,0,0]=3 455 B7R1.4 N[C@@H]1CCC[C@@H]1O Z2306841441 [1,0,0,1,0,0|1,0,1]=4 456 B7R1.4 N[C@@H]1CCC[C@H]1O Z2256393934 [1,0,0,1,0,0|1,0,1]=4 457 B7R1.4 N[C@@H]1CCSC1=O Z5069355115 [1,0,0,1,0,0|0,1,0]=3 458 B7R1.4 N[C@@H]1COC[C@@H]1F Z2756848808 [1,0,0,1,0,0|1,0,1]=4 459 B7R1.4 N[C@@H]1COC[C@H]1F Z4185697479 [1,0,0,1,0,0|1,0,1]=4 460 B7R1.4 N[C@@H]1COC[C@H]1N Z2306914123 [1,0,0,1,0,0|1,0,1]=4 461 B7R1.4 N[C@@H]1CONC1=O Z1198154206 [1,0,0,1,0,0|1,0,0]=3 462 B7R1.4 N[C@@H]1CSC[C@@H]1O Z3068057819 [1,0,0,1,0,0|0,1,1]=4 463 B7R1.4 N[C@H]1CCC[C@@H]1O Z1197994837 [1,0,0,1,0,0|1,0,1]=4 464 B7R1.4 N[C@H]1CCSC1=O Z5069354967 [1,0,0,1,0,0|0,1,0]=3 465 B7R1.4 N[C@H]1CONC1=O Z1201618622 [1,0,0,1,0,0|1,0,0]=3 466 B7R1.4 O=C1CCCC1Cl Z104492966 [1,0,0,1,0,0|2,0,0]=4 467 B7R1.4 O=C1NCCC1F Z1203745843 [1,0,0,1,0,0|2,0,0]=4 468 B7R1.18 NC(=O)C1CCC1 Z33546656 [1,0,0,1,0,0|2,0,0]=4 469 B7R1.18 O=C(O)C1CCC1 Z104472264 [1,0,0,1,0,0|1,0,0]=3 470 B7R1.18 O=C(O)C1CCN1 Z168878270 [1,0,0,1,0,0|0,0,0]=2 471 B7R1.18 O=C(O)C1CNC1 Z1171217434 [1,0,0,1,0,0|2,0,0]=4 472 B7R1.18 O=C(O)C1CSC1 Z1205495555 [1,0,0,1,0,0|1,1,0]=4 473 B7R1.19 CC(=O)C1(CC1)C Z56969338 [1,0,0,1,0,0|2,0,0]=4 474 B7R1.19 CC(=O)C1(CC1)N Z2273234943 [1,0,0,1,0,0|1,0,0]=3 475 B7R1.19 CC(=O)C1(CO1)C Z1201620091 [1,0,0,1,0,0|2,0,0]=4 476 B7R1.19 CC1(CC1)C(=O)N Z1203578696 [1,0,0,1,0,0|2,0,0]=4 477 B7R1.19 CC1(CC1)C(=O)O Z1205493633 [1,0,0,1,0,0|1,0,0]=3 478 B7R1.19 NC(=O)C1(CC1)N Z1415893881 [1,0,0,1,0,0|1,0,0]=3 479 B7R1.19 NC1(CC1)C(=O)O Z235362779 [1,0,0,1,0,0|0,0,0]=2 480 B7R1.19 O=C(O)C1(CC1)O Z216340524 [1,0,0,1,0,0|1,0,0]=3 481 B7R1.22 C=CC(N)C1CC1 Z3444558430 [1,0,0,1,0,0|2,0,0]=4 482 B7R1.22 CC(C=O)C1CC1 Z1263529480 [1,0,0,1,0,0|2,0,0]=4 483 B7R1.22 NC(CO)C1CC1 Z1362754532 [1,0,0,1,0,0|1,0,1]=4 484 B7R1.23 CC1(CC1C=O)Br Z1513978436 [1,0,0,1,0,0|2,0,0]=4 485 B7R1.23 CC1(CC1C=O)C Z1511745659 [1,0,0,1,0,0|2,0,0]=4 486 B7R1.23 CC1(C[C@@H]1C=O)C Z1511802856 [1,0,0,1,0,0|2,0,0]=4 487 B7R1.23 CC1(OC1C=O)C Z1511743636 [1,0,0,1,0,0|2,0,0]=4 488 B7R1.27 CC1CC1(C)C=O Z1513984691 [1,0,0,1,0,0|2,0,0]=4 489 B9R1.35 CC1CC(CO1)C(=O)O Z1509040560 [0,0,0,1,0,1|1,0,0]=3 490 B9R1.35 CC1CCC(C1)C(=O)O Z1190318311 [0,0,0,1,0,1|2,0,0]=4 491 B9R1.35 CC1COC(C1)C(=O)O Z2785866738 [0,0,0,1,0,1|2,0,0]=4 492 B9R1.35 CC1NC(CS1)C(=O)O Z317026564 [0,0,0,1,0,1|1,1,0]=4 493 B9R1.35 C[C@@H]1CC[C@@H](N1)C(=O)O Z2309921587 [0,0,0,1,0,1|2,0,0]=4 494 B9R1.35 C[C@@H]1CC[C@@H](O1)C(=O)O Z2238277752 [0,0,0,1,0,1|2,0,0]=4 495 B9R1.35 NC(=O)C1CC(CN1)O Z56960275 [0,0,0,1,0,1|1,0,0]=3 496 B9R1.35 NC(=O)[C@@H]1C[C@H](CN1)F Z1203582968 [0,0,0,1,0,1|2,0,0]=4 497 B9R1.35 N[C@@H]1CC[C@@H](C1)C(=O)O Z2307368779 [0,0,0,1,0,1|2,0,0]=4 498 B9R1.35 O=C(O)C1CCC(C1)F Z1981870592 [0,0,0,1,0,1|2,0,0]=4 499 B9R1.35 O=C(O)[C@@H]1C[C@@H](CN1)O Z2470415380 [0,0,0,1,0,1|0,0,0]=2 500 B9R1.35 O=C(O)[C@@H]1C[C@H](CN1)O Z802856442 [0,0,0,1,0,1|0,0,0]=2 501 B9R1.35 O=C(O)[C@H]1C[C@@H](CN1)O Z1201624589 [0,0,0,1,0,1|0,0,0]=2 502 B9R1.35 O=C1CN[C@@H](C1)C(=O)O Z2902023119 [0,0,0,1,0,1|0,0,2]=4 503 B9R1.36 N[C@@H]1CS(=O)(=O)C[C@H]1O Z2306829280 [0,0,0,1,0,1|1,0,1]=4 504 B9R1.67 NC1CCC1CC(=O)O Z4080002320 [0,0,0,1,0,1|2,0,0]=4 505 B9R1.112 NC(CC1CC1)C(=O)O Z431958560 [0,0,0,1,0,1|1,0,0]=3 506 B9R1.112 O=C(O)C(F)CC1CC1 Z1443587524 [0,0,0,1,0,1|2,0,0]=4 507 B9R1.137 CC(CC(=O)O)C1CC1 Z352782228 [0,0,0,1,0,1|2,0,0]=4 508 B9R1.137 NC(=O)CC(N)C1CC1 Z1259339889 [0,0,0,1,0,1|2,0,0]=4 509 B9R1.137 NC(CC(=O)O)C1CC1 Z975824848 [0,0,0,1,0,1|1,0,0]=3 510 B9R1.152 C=C1CC(C1)(N)C(=O)O Z4456650800 [0,0,0,1,0,1|1,0,1]=4 511 B9R1.152 CC1(CC(C1)F)C(=O)O Z3211847948 [0,0,0,1,0,1|2,0,0]=4 512 B9R1.152 CC1CC(C1)(N)C(=O)O Z2856166804 [0,0,0,1,0,1|1,0,0]=3 513 B9R1.152 NC1(CC(=O)C1)C(=O)O Z4578587092 [0,0,0,1,0,1|0,0,2]=4 514 B9R1.152 NC1(CC(C1)F)C(=O)O Z2724339187 [0,0,0,1,0,1|1,0,0]=3 515 B9R1.152 NC1(CC(C1)O)C(=O)O Z1255398009 [0,0,0,1,0,1|0,0,0]=2 516 B9R1.152 NC1CC(C1)(O)C(=O)O Z4445501853 [0,0,0,1,0,1|2,0,0]=4 517 B9R1.161 CC(C)C1CC1C(=O)O Z975823938 [0,0,0,1,0,1|2,0,0]=4 518 B9R1.164 CC1(CC(C1)C(=O)O)C Z1198158394 [0,0,0,1,0,1|2,0,0]=4 519 B9R1.164 CC1(CC(C1)C(=O)O)O Z1205497177 [0,0,0,1,0,1|1,0,0]=3 520 B9R1.169 CC1(CC1(N)C(=O)O)C Z3674952394 [0,0,0,1,0,1|1,0,0]=3 521 B9R1.3 CC1CCNC(=O)C1N Z1203587127 [0,1,0,1,0,0|2,0,0]=4 522 B9R1.41 CC1CCCC1C(=O)O Z1205493876 [0,1,0,1,0,0|2,0,0]=4 523 B9R1.41 CC1CCNC1C(=O)O Z1708090072 [0,1,0,1,0,0|1,0,0]=3 524 B9R1.41 CC1NCCC1C(=O)O Z2009848190 [0,1,0,1,0,0|2,0,0]=4 525 B9R1.41 CC1OCCC1C(=O)O Z1263714390 [0,1,0,1,0,0|1,0,0]=3 526 B9R1.41 C[C@@H]1CNC[C@H]1C(=O)N Z2235592159 [0,1,0,1,0,0|2,0,0]=4 527 B9R1.41 NC1CCCC1C(=O)O Z1250132738 [0,1,0,1,0,0|2,0,0]=4 528 B9R1.41 N[C@@H]1CCC[C@H]1C(=O)O Z2568674579 [0,1,0,1,0,0|2,0,0]=4 529 B9R1.41 N[C@@H]1CCO[C@@H]1C(=O)O Z2937968219 [0,1,0,1,0,0|2,0,0]=4 530 B9R1.41 N[C@H]1CCC[C@H]1C(=O)O Z2327569946 [0,1,0,1,0,0|2,0,0]=4 531 B9R1.41 O=C(O)C1CCCC1O Z1080722426 [0,1,0,1,0,0|1,0,0]=3 532 B9R1.41 O=C(O)[C@@H]1NCC[C@H]1F Z3305005618 [0,1,0,1,0,0|1,0,0]=3 533 B9R1.81 COC(=O)[C@@H]1CC[C@H]1N Z2786078634 [0,1,0,1,0,0|2,0,0]=4 534 B9R1.96 NC[C@@H]1CC[C@@H]1C(=O)O Z4659668967 [0,1,0,1,0,0|2,0,0]=4 535 B9R1.101 COC(=O)C(O)C1CC1 Z965047816 [0,1,0,1,0,0|2,0,0]=4 536 B9R1.110 CC(C(=O)O)C1CCC1 Z1198237996 [0,1,0,1,0,0|2,0,0]=4 537 B9R1.110 CC(C(=O)O)C1CNC1 Z1741794178 [0,1,0,1,0,0|2,0,0]=4 538 B9R1.110 NC(C(=O)O)C1CCC1 Z1309515310 [0,1,0,1,0,0|1,0,0]=3 539 B9R1.110 O=C(O)C(O)C1CCC1 Z1205496047 [0,1,0,1,0,0|2,0,0]=4 540 B9R1.111 CC(C(=O)O)C1(CC1)N Z2327568962 [0,1,0,1,0,0|2,0,0]=4 541 B9R1.111 CC1(CC1)C(N)C(=O)O Z2940229290 [0,1,0,1,0,0|1,0,0]=3 542 B9R1.127 CCC1(CC1C(=O)O)C Z979743330 [0,1,0,1,0,0|2,0,0]=4 543 B9R1.132 N[C@H]1C(=O)OC[C@H]1CO Z4342606943 [0,1,0,1,0,0|0,0,0]=2 544 B9R1.138 CC1(CNC(=O)C1N)C Z1203653557 [0,1,0,1,0,0|2,0,0]=4 545 B9R1.138 CC1(COC(=O)C1N)C Z2092370679 [0,1,0,1,0,0|1,0,0]=3 546 B9R1.138 CC1(COC(=O)[C@@H]1O)C Z1065885480 [0,1,0,1,0,0|2,0,0]=4 547 B9R1.188 COC(=O)[C@]1(C[C@H]1C)N Z4178104558 [0,1,0,1,0,0|1,0,0]=3 548 B9R1.130 CC1CC1(C#N)C(=O)O Z1650185273 [0,1,0,1,0,0|1,0,1]=4 549 B9R1.130 C[C@@H]1C[C@@]1(CN)C(=O)O Z3409601701 [0,1,0,1,0,0|1,0,0]=3 550 B9R1.166 CC1(CCC1C(=O)O)C Z1205494629 [0,1,0,1,0,0|2,0,0]=4 551 B9R1.166 CC1(CNC1C(=O)O)C Z2690814529 [0,1,0,1,0,0|1,0,0]=3 552 B9R1.168 CC(C)C1(CC1)C(=O)O Z1205498035 [0,1,0,1,0,0|2,0,0]=4 553 B9R1.106 CC1(C(=O)NCC1O)C Z1889709990 [0,1,0,1,0,0|2,0,0]=4 554 B9R1.165 CC(C)(C(=O)O)C1CC1 Z1205494855 [0,1,0,1,0,0|2,0,0]=4 555 B9R1.165 CC(N)(C(=O)N)C1CC1 Z1470344909 [0,1,0,1,0,0|2,0,0]=4 556 B9R1.165 CC(N)(C(=O)O)C1CC1 Z1250132714 [0,1,0,1,0,0|1,0,0]=3 557 B9R1.165 CC(O)(C(=O)O)C1CC1 Z788000400 [0,1,0,1,0,0|2,0,0]=4 558 B9R1.165 O=C(O)C(F)(F)C1CC1 Z1791408651 [0,1,0,1,0,0|2,0,0]=4 559 B7R0.6 CC(=O)CCC(=O)O Z104477318 [1,0,0,0,0,1|0,0,2]=4 560 B7R0.6 CC(=O)NCC(=O)O Z85886676 [1,0,0,0,0,1|0,0,2]=4 561 B7R0.6 CC(=O)NCC(C)O Z353603952 [1,0,0,0,0,1|1,0,0]=3 562 B7R0.6 CC(C)C#CC(=O)O Z1205493820 [1,0,0,0,0,1|1,0,1]=4 563 B7R0.6 CC(C)CCC(=O)O Z56347204 [1,0,0,0,0,1|1,0,0]=3 564 B7R0.6 CC(C)CNC(=O)N Z56895708 [1,0,0,0,0,1|2,0,0]=4 565 B7R0.6 CC(C)NCC(=O)N Z56969693 [1,0,0,0,0,1|2,0,0]=4 566 B7R0.6 CC(C)NCC(=O)O Z359419672 [1,0,0,0,0,1|1,0,0]=3 567 B7R0.6 CC(C)OCC(=O)O Z316259244 [1,0,0,0,0,1|1,0,0]=3 568 B7R0.6 CC(C)SCC(=O)O Z214812600 [1,0,0,0,0,1|1,0,0]=3 569 B7R0.6 CC(N)CCC(=O)O Z1235963367 [1,0,0,0,0,1|1,0,0]=3 570 B7R0.6 CC(O)CCC(=O)O Z838959470 [1,0,0,0,0,1|0,0,0]=2 571 B7R0.6 CN(C)CCC(=O)O Z168912830 [1,0,0,0,0,1|2,0,0]=4 572 B7R0.6 CS(=O)CCC(=O)O Z667974346 [1,0,0,0,0,1|1,0,1]=4 573 B7R0.6 O=C(O)CCC(=O)O Z57127453 [1,0,0,0,0,1|1,0,1]=4 574 B9R0.7 CC(=CCC(N)C(=O)O)C Z317024968 [0,0,0,0,0,2|1,0,1]=4 575 B9R0.7 CC(=O)CCC(N)C(=O)O Z1436472892 [0,0,0,0,0,2|0,0,2]=4 576 B9R0.7 CC(C)C(N)CCC(=O)O Z4607148563 [0,0,0,0,0,2|1,0,0]=3 577 B9R0.7 CC(C)CCC(N)C(=O)O Z1259339953 [0,0,0,0,0,2|1,0,0]=3 578 B9R0.7 CC(C)COC(C)C(=O)O Z316259214 [0,0,0,0,0,2|2,0,0]=4 579 B9R0.7 CS(=O)CC[C@H](N)C(=O)O Z1198149738 [0,0,0,0,0,2|1,0,1]=4 580 B9R0.7 NC(CCC(=O)O)C(=O)O Z57127545 [0,0,0,0,0,2|1,0,1]=4 581 B9R0.7 NC(CCC(=O)O)C(F)F Z2733335696 [0,0,0,0,0,2|2,0,0]=4 582 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O Z756440052 [0,0,0,0,0,2|1,0,1]=4 583 B9R0.7 N[C@H](CCC(=O)O)C(=O)O Z1741982700 [0,0,0,0,0,2|1,0,1]=4 584 B9R0.53 CC(C)CC(C)CC(=O)O Z352782544 [0,0,0,0,0,2|2,0,0]=4 585 B9R0.53 CC(C)CC(N)CC(=O)O Z3251695059 [0,0,0,0,0,2|1,0,0]=3