0 B5R0.1 C=C(Br)CCO X2989 [0,0,0,0,0,0|3,0,0]=3 1 B5R0.1 C=C(C)CCBr Z4377 [0,0,0,0,0,0|3,0,0]=3 2 B5R0.1 C=C(C)CCC 5700AL [0,0,0,0,0,0|2,0,0]=2 3 B5R0.1 C=CNC(C)=O 8689AL [0,0,0,0,0,0|2,0,2]=4 4 B5R0.1 CC(C)=CCBr Z1911 [0,0,0,0,0,0|3,0,1]=4 5 B5R0.1 CC(C)CCI X5313 [0,0,0,0,0,0|3,0,1]=4 6 B5R0.1 CC(N)CCO Z2685 [0,0,0,0,0,0|3,0,1]=4 7 B5R0.1 CNCC(=O)O 9764AB [0,0,0,0,0,0|1,0,0]=1 8 B5R0.1 CNOC(C)=O 8699AL [0,0,0,0,0,0|3,0,0]=3 9 B5R0.1 COCC(=N)N W4095 [0,0,0,0,0,0|3,0,0]=3 10 B5R0.1 COCC(C)=O U020 [0,0,0,0,0,0|2,0,0]=2 11 B5R0.1 COCC(C)N 0442AC [0,0,0,0,0,0|3,0,1]=4 12 B5R0.1 COC[C@@H](C)N W7467 [0,0,0,0,0,0|3,0,1]=4 13 B5R0.1 CSCC(C)=O Y1373 [0,0,0,0,0,0|2,0,0]=2 14 B5R0.1 CSCS(C)=O E772 [0,0,0,0,0,0|3,0,0]=3 15 B5R0.1 C[C@H](N)CCO W7371 [0,0,0,0,0,0|3,0,1]=4 16 B5R0.1 NCCC(N)=O 6432AB [0,0,0,0,0,0|2,0,0]=2 17 B5R0.1 NCCS(=O)O 0301AQ [0,0,0,0,0,0|2,0,0]=2 18 B5R0.1 O=C(O)CCI 7031AF [0,0,0,0,0,0|1,0,0]=1 19 B4R0.1 C=C(Br)CO 1053AQ [1,0,0,0,0,0|3,0,0]=4 20 B4R0.1 C=CC(=O)[O-] 7016AF [1,0,0,0,0,0|0,0,3]=4 21 B4R0.1 CC(=O)O[Cu] X3614 [1,0,0,0,0,0|3,0,0]=4 22 B4R0.1 CC(=O)O[Tl] 6845AF [1,0,0,0,0,0|3,0,0]=4 23 B4R0.1 CC(O)CCl 7057AF [1,0,0,0,0,0|2,0,1]=4 24 B4R0.1 CCC(N)=S 9153AL [1,0,0,0,0,0|1,1,0]=3 25 B4R0.1 CNC(=N)N 5115AF [1,0,0,0,0,0|3,0,0]=4 26 B4R0.1 N=C(N)CCl 0665AB [1,0,0,0,0,0|3,0,0]=4 27 B4R0.1 NCC(N)=O 1224AA [1,0,0,0,0,0|2,0,0]=3 28 B4R0.1 NCC(N)=O W7259 [1,0,0,0,0,0|2,0,0]=3 29 B4R0.2 C#CCCI 6186AJ [1,0,0,0,0,0|2,0,1]=4 30 B4R0.2 C#CCCN 6476AH [1,0,0,0,0,0|2,0,1]=4 31 B4R0.2 C=CCCC 7306AF [1,0,0,0,0,0|1,0,0]=2 32 B4R0.2 C=CCCN 2362AH [1,0,0,0,0,0|2,0,0]=3 33 B4R0.2 C=CSCC 7899AL [1,0,0,0,0,0|2,0,0]=3 34 B4R0.2 CCC#CI 4805AL [1,0,0,0,0,0|1,0,2]=4 35 B4R0.2 CCCC#N A365 [1,0,0,0,0,0|1,0,1]=3 36 B4R0.2 CCCCC 8942AJ [1,0,0,0,0,0|1,0,1]=3 37 B4R0.2 CCCCN 7306AL [1,0,0,0,0,0|1,0,1]=3 38 B4R0.2 CCCCS 4787AL [1,0,0,0,0,0|0,1,1]=3 39 B4R0.2 CCNCC 7648AL [1,0,0,0,0,0|2,0,1]=4 40 B4R0.2 CCNCC 7649AL [1,0,0,0,0,0|2,0,1]=4 41 B4R0.2 CCNCC 7650AL [1,0,0,0,0,0|2,0,1]=4 42 B4R0.2 CCOC=N M412 [1,0,0,0,0,0|2,0,0]=3 43 B4R0.2 CNCCN X9276 [1,0,0,0,0,0|2,0,1]=4 44 B4R0.2 CSCCO U461 [1,0,0,0,0,0|1,0,1]=3 45 B4R0.2 C\C=C\CC 7309AF [1,0,0,0,0,0|1,0,1]=3 46 B4R0.2 C\C=C\OC 1641AL [1,0,0,0,0,0|2,0,1]=4 47 B4R0.2 NCCCN 7173AL [1,0,0,0,0,0|2,0,1]=4 48 B4R0.2 NCCCO 5983AL [1,0,0,0,0,0|1,0,1]=3 49 B4R0.2 NCCON W5869 [1,0,0,0,0,0|3,0,0]=4 50 B4R0.2 NOCCO 5251AJ [1,0,0,0,0,0|2,0,1]=4 51 B6R0.1 C=CC(O)CCC I123 [0,1,0,0,0,0|1,0,1]=3 52 B6R0.1 CC(CO)CCN 2620AL [0,1,0,0,0,0|2,0,1]=4 53 B6R0.1 CCC(=O)CC#N 0486AE [0,1,0,0,0,0|2,0,1]=4 54 B6R0.1 CCC(O)COC 4893AL [0,1,0,0,0,0|2,0,1]=4 55 B6R0.1 CCCC(C)CCl 4812AL [0,1,0,0,0,0|2,0,1]=4 56 B6R0.1 CCC\C(N)=N\O 8990AD [0,1,0,0,0,0|1,0,0]=2 57 B6R0.1 CCNC(=O)CC 8553AL [0,1,0,0,0,0|2,0,0]=3 58 B6R0.1 CCOC(=O)CI 7240AF [0,1,0,0,0,0|2,0,0]=3 59 B6R0.1 CCOC(=O)NO 6247AE [0,1,0,0,0,0|1,0,0]=2 60 B6R0.1 CCOC(=O)OC 7884AL [0,1,0,0,0,0|1,0,0]=2 61 B6R0.1 CNC(=O)CCN 4757AE [0,1,0,0,0,0|2,0,0]=3 62 B6R0.1 COC(=O)C#CBr 1628AB [0,1,0,0,0,0|1,0,2]=4 63 B6R0.1 COC(=O)OCCl 0229AP [0,1,0,0,0,0|2,0,0]=3 64 B6R0.1 COC(=O)\C=C\I 9331AB [0,1,0,0,0,0|1,0,2]=4 65 B6R0.1 C[C@@H](CO)CCN 4158AL [0,1,0,0,0,0|2,0,1]=4 66 B6R0.1 C\C=C\C(=O)CC 2730AL [0,1,0,0,0,0|1,0,2]=4 67 B6R0.1 OC(CCl)CCCl 4625AL [0,1,0,0,0,0|2,0,1]=4 68 B6R0.2 CC(=O)NC(C)=O 7247AF [0,1,0,0,0,0|2,0,1]=4 69 B6R0.2 CC(=O)NC(C)C X8984 [0,1,0,0,0,0|2,0,0]=3 70 B6R0.2 CC(C)CC(C)N X3873 [0,1,0,0,0,0|2,0,1]=4 71 B6R0.2 CC(C)NC(N)=O X3415 [0,1,0,0,0,0|2,0,0]=3 72 B6R0.2 CC(C)OC(N)=O 7274AF [0,1,0,0,0,0|2,0,0]=3 73 B6R0.2 CC(Cl)CC(=O)O 7238AF [0,1,0,0,0,0|0,0,0]=1 74 B6R0.2 CC(N)CC(=O)O 3162AL [0,1,0,0,0,0|0,0,0]=1 75 B6R0.2 CC(O)CC(C)O 5338AL [0,1,0,0,0,0|1,0,1]=3 76 B6R0.2 CN(C)CC(N)=S 1262AJ [0,1,0,0,0,0|2,1,0]=4 77 B6R0.2 C[C@@H](N)CC(=O)O Z5926 [0,1,0,0,0,0|0,0,0]=1 78 B6R0.2 C[C@@H](O)C[C@@H](C)O 7396AJ [0,1,0,0,0,0|1,0,1]=3 79 B6R0.2 C[C@H](N)CC(=O)O W5861 [0,1,0,0,0,0|0,0,0]=1 80 B6R0.2 C[C@H](O)C[C@H](C)O 7398AJ [0,1,0,0,0,0|1,0,1]=3 81 B6R0.3 CC(=O)C(=O)CBr W6757 [0,1,0,0,0,0|2,0,1]=4 82 B6R0.3 CC(=O)C(C)C#N 6171AB [0,1,0,0,0,0|2,0,1]=4 83 B6R0.3 CC(CN)C(=O)O B714 [0,1,0,0,0,0|1,0,0]=2 84 B6R0.3 CC(O)C(O)CO 4398AL [0,1,0,0,0,0|2,0,1]=4 85 B6R0.3 CCC(=O)C(C)=O 7386AF [0,1,0,0,0,0|1,0,1]=3 86 B6R0.3 CCC(Br)C(=O)Cl 5533AL [0,1,0,0,0,0|1,0,0]=2 87 B6R0.3 CCC(Cl)C(=O)O 7236AF [0,1,0,0,0,0|0,0,0]=1 88 B6R0.3 CCC(O)C(=O)O Z2570 [0,1,0,0,0,0|0,0,0]=1 89 B6R0.3 CCC(O)C(C)C 8275AB [0,1,0,0,0,0|2,0,1]=4 90 B6R0.3 CC[C@H](N)C(N)=O V3235 [0,1,0,0,0,0|1,0,0]=2 91 B6R0.3 CNC(C)C(=O)O 0549AP [0,1,0,0,0,0|1,0,0]=2 92 B6R0.3 COC(C)C(C)O V6491 [0,1,0,0,0,0|2,0,1]=4 93 B6R0.3 CON(C)C(=O)Cl 8593AL [0,1,0,0,0,0|3,0,0]=4 94 B6R0.3 C[C@@H](CN)C(=O)O 5650AC [0,1,0,0,0,0|1,0,0]=2 95 B6R0.3 C[C@H](CN)C(=O)O 5992AA [0,1,0,0,0,0|1,0,0]=2 96 B6R0.3 C[C@H](CO)C(=O)O 9933AA [0,1,0,0,0,0|1,0,0]=2 97 B6R0.3 C[C@H](O)[C@@H](N)CO W6337 [0,1,0,0,0,0|2,0,1]=4 98 B6R0.3 NC(=O)C(Cl)CCl 5220AL [0,1,0,0,0,0|2,0,0]=3 99 B6R0.3 NC(CCl)C(=O)O 1396AE [0,1,0,0,0,0|1,0,0]=2 100 B6R0.3 NCC(F)C(=O)O 5631AL [0,1,0,0,0,0|1,0,0]=2 101 B6R0.3 NCC(N)C(=O)O 3293AL [0,1,0,0,0,0|1,0,0]=2 102 B6R0.3 NCC(N)C(=O)O V0517 [0,1,0,0,0,0|1,0,0]=2 103 B6R0.3 NCC(O)C(=O)O X2972 [0,1,0,0,0,0|1,0,0]=2 104 B6R0.3 N[C@@H](CCl)C(=O)O W6670 [0,1,0,0,0,0|1,0,0]=2 105 B6R0.3 N[C@H](CCl)C(=O)O 3161AL [0,1,0,0,0,0|1,0,0]=2 106 B6R0.3 O=C(O)C(=O)CBr 7040AD [0,1,0,0,0,0|1,0,1]=3 107 B6R0.4 C=CCCB(O)O X0762 [0,1,0,0,0,0|1,0,2]=4 108 B6R0.4 C=C\C=C\C(=O)O Z4964 [0,1,0,0,0,0|0,0,3]=4 109 B6R0.4 CC(Br)CCCBr 9465AB [0,1,0,0,0,0|2,0,1]=4 110 B6R0.4 CC(O)CCCO 1536AL [0,1,0,0,0,0|1,0,1]=3 111 B6R0.4 CCC#CC(C)=O 6057AL [0,1,0,0,0,0|1,0,1]=3 112 B6R0.4 CCCCC(=N)N 1867AA [0,1,0,0,0,0|2,0,0]=3 113 B6R0.4 CCCCC(=N)N 9567AA [0,1,0,0,0,0|2,0,0]=3 114 B6R0.4 CCCNC(N)=O P685 [0,1,0,0,0,0|1,0,0]=2 115 B6R0.4 CCCOC(N)=O 9471AB [0,1,0,0,0,0|1,0,0]=2 116 B6R0.4 CCCSC(C)=O R568 [0,1,0,0,0,0|1,0,0]=2 117 B6R0.4 CCCSC(C)C 8111AL [0,1,0,0,0,0|2,0,1]=4 118 B6R0.4 CCNCC(=O)O X5133 [0,1,0,0,0,0|0,0,0]=1 119 B6R0.4 CN(C)CCCBr W7153 [0,1,0,0,0,0|3,0,0]=4 120 B6R0.4 CSCCC(C)=O L760 [0,1,0,0,0,0|1,0,0]=2 121 B6R0.4 C\C=N\NC(N)=O 6977AL [0,1,0,0,0,0|2,0,1]=4 122 B6R0.4 N#CCCC(=O)O W3483 [0,1,0,0,0,0|0,0,1]=2 123 B6R0.4 NC(=O)CCCCl Y1653 [0,1,0,0,0,0|1,0,0]=2 124 B6R0.4 NCCCC(N)=O 5556AA [0,1,0,0,0,0|1,0,0]=2 125 B6R0.4 O=C([O-])CNCO 0872AC [0,1,0,0,0,0|1,0,1]=3 126 B6R0.4 O=[N+]([O-])CCCO V2307 [0,1,0,0,0,0|1,0,1]=3 127 B6R0.4 [N-]=[N+]=NCC(=O)O 1050AQ [0,1,0,0,0,0|2,0,0]=3 128 B6R0.5 CC(C)(O)CCBr W5746 [0,1,0,0,0,0|2,0,1]=4 129 B6R0.5 CCCC(C)(C)C 5139AL [0,1,0,0,0,0|2,0,1]=4 130 B6R0.5 CCCC(C)(C)O 5708AL [0,1,0,0,0,0|1,0,1]=3 131 B6R0.5 CCCS(N)(=O)=O 1771AB [0,1,0,0,0,0|1,0,1]=3 132 B6R0.5 CCC[Si](C)(C)Cl 8662AL [0,1,0,0,0,0|2,1,0]=4 133 B6R0.5 CCC[Si](Cl)(Cl)Cl 8663AL [0,1,0,0,0,0|2,1,0]=4 134 B6R0.5 CCNS(=O)(=O)Cl 5306AD [0,1,0,0,0,0|2,0,1]=4 135 B6R0.5 CNCC(C)(C)O 1773AJ [0,1,0,0,0,0|2,0,1]=4 136 B6R0.5 COCC(C)(C)O 1642AL [0,1,0,0,0,0|2,0,1]=4 137 B6R0.5 CS(=O)(=O)CCCl 4525AE [0,1,0,0,0,0|2,0,1]=4 138 B6R0.5 C\C=C/P(=O)(O)O 2056AB [0,1,0,0,0,0|1,0,2]=4 139 B6R0.5 NCCP(=O)(O)O 0463AB [0,1,0,0,0,0|2,0,0]=3 140 B6R0.5 O=S(=O)(O)CCBr B641 [0,1,0,0,0,0|2,0,0]=3 141 B6R0.5 O=S(=O)([O-])CCO V1309 [0,1,0,0,0,0|2,0,1]=4 142 B6R0.5 O=S(=O)([O-])CCS H751 [0,1,0,0,0,0|2,0,1]=4 143 B6R1.2 CC1=NCCN1 5706AL [0,0,0,1,0,0|3,0,0]=4 144 B6R1.2 CC1=NCCS1 5709AL [0,0,0,1,0,0|2,1,0]=4 145 B6R1.2 CC1CCCN1 2138AL [0,0,0,1,0,0|2,0,1]=4 146 B6R1.2 ClC1CCCC1 H294 [0,0,0,1,0,0|2,0,1]=4 147 B6R1.2 ClP1OCCO1 V2040 [0,0,0,1,0,0|3,0,0]=4 148 B6R1.2 N=C1CCCS1 V6112 [0,0,0,1,0,0|1,1,0]=3 149 B6R1.2 O=C1CC=NN1 Z4130 [0,0,0,1,0,0|2,0,1]=4 150 B6R1.2 O=C1CCNN1 W3840 [0,0,0,1,0,0|2,0,0]=3 151 B6R1.2 O=C1CCON1 3285AA [0,0,0,1,0,0|2,0,0]=3 152 B6R1.2 O=C1CNCN1 X9977 [0,0,0,1,0,0|2,0,0]=3 153 B6R1.2 O=S1CCCC1 X4814 [0,0,0,1,0,0|2,0,0]=3 154 B6R1.2 S=C1CCCN1 7821AD [0,0,0,1,0,0|1,1,0]=3 155 B6R1.3 BrCCC1CO1 4719AJ [0,0,0,1,0,0|2,0,1]=4 156 B6R1.5 CC1CC(=O)O1 7160AL [0,0,0,1,0,0|0,0,0]=1 157 B6R1.5 NC1CC(O)C1 0869AA [0,0,0,1,0,0|2,0,1]=4 158 B6R1.5 NC1CC(O)C1 W6394 [0,0,0,1,0,0|2,0,1]=4 159 B6R1.5 O=C1CC(Br)C1 8034AD [0,0,0,1,0,0|2,0,0]=3 160 B6R1.10 CC1(N)CCC1 9055AA [0,0,0,1,0,0|2,0,1]=4 161 B6R1.10 CC1(N)CCC1 X5278 [0,0,0,1,0,0|2,0,1]=4 162 B6R1.10 CC1(O)CNC1 2353AJ [0,0,0,1,0,0|2,0,1]=4 163 B6R1.10 CC1(O)CNC1 3115AD [0,0,0,1,0,0|2,0,1]=4 164 B6R1.10 CC1(O)COC1 8260AA [0,0,0,1,0,0|2,0,1]=4 165 B6R1.11 CC(N)C1CC1 3131AE [0,0,0,1,0,0|2,0,1]=4 166 B6R1.11 NC(=S)C1CC1 6843AD [0,0,0,1,0,0|1,1,0]=3 167 B6R1.11 O=S([O-])C1CC1 V8957 [0,0,0,1,0,0|1,0,1]=3 168 B3R0.1 CCCN 8883AL [2,0,0,0,0,0|1,0,0]=3 169 B3R0.1 CCCS 7738AJ [2,0,0,0,0,0|0,1,0]=3 170 B3R0.1 CCNO X5655 [2,0,0,0,0,0|1,0,0]=3 171 B3R0.1 ClCCI 4811AL [2,0,0,0,0,0|2,0,0]=4 172 B3R0.1 FCCI V7660 [2,0,0,0,0,0|2,0,0]=4 173 B3R0.1 NCCN 7518AA [2,0,0,0,0,0|2,0,0]=4 174 B3R0.1 NCCN 8659AJ [2,0,0,0,0,0|2,0,0]=4 175 B3R0.2 C=C(C)C 5301AF [2,0,0,0,0,0|2,0,0]=4 176 B3R0.2 CC(=N)N 6978AL [2,0,0,0,0,0|2,0,0]=4 177 B3R0.2 CC(=O)O 6852AF [2,0,0,0,0,0|0,0,0]=2 178 B3R0.2 CC(=O)[O-] 6843AF [2,0,0,0,0,0|0,0,1]=3 179 B3R0.2 NC(N)=O G570 [2,0,0,0,0,0|2,0,0]=4 180 B3R0.2 O=C([O-])O 6528AH [2,0,0,0,0,0|1,0,0]=3 181 B3R0.2 O=C([O-])[O-] 5334AF [2,0,0,0,0,0|1,0,1]=4 182 B3R0.2 O=C([O-])[O-] 7328AJ [2,0,0,0,0,0|1,0,1]=4 183 B3R0.2 O=C([O-])[O-] 7332AJ [2,0,0,0,0,0|1,0,1]=4 184 B3R0.2 O=C([O-])[O-] 8472AF [2,0,0,0,0,0|1,0,1]=4 185 B3R0.2 O=C([O-])[O-] 8476AF [2,0,0,0,0,0|1,0,1]=4 186 B3R0.2 O=C([O-])[O-] 8478AF [2,0,0,0,0,0|1,0,1]=4 187 B3R0.2 O=C([O-])[O-] V0893 [2,0,0,0,0,0|1,0,1]=4 188 B3R0.2 O=C([O-])[O-] X4664 [2,0,0,0,0,0|1,0,1]=4 189 B3R0.2 O=[Si](O)O 8695AF [2,0,0,0,0,0|1,1,0]=4 190 B5R0.3 C=CC(=O)NC 3091AA [1,1,0,0,0,0|2,0,0]=4 191 B5R0.3 C=CC(O)CC 7733AJ [1,1,0,0,0,0|1,0,1]=4 192 B5R0.3 CCC(=O)NC 7273AF [1,1,0,0,0,0|1,0,0]=3 193 B5R0.3 CCC(=O)NN 6023AE [1,1,0,0,0,0|1,0,0]=3 194 B5R0.3 CCC(C)C=O 7969AJ [1,1,0,0,0,0|1,0,1]=4 195 B5R0.3 CCC(O)CN 6349AA [1,1,0,0,0,0|1,0,1]=4 196 B5R0.3 CC[C@H](O)CO 1422AC [1,1,0,0,0,0|0,0,2]=4 197 B5R0.3 CC\C(N)=N\O 9295AD [1,1,0,0,0,0|1,0,0]=3 198 B5R0.3 COS(=O)OC 6871AF [1,1,0,0,0,0|2,0,0]=4 199 B5R0.3 CS\C(O)=[SH]/C K552 [1,1,0,0,0,0|1,1,0]=4 200 B5R0.3 NNC(=O)CO 4389AB [1,1,0,0,0,0|2,0,0]=4 201 B5R0.3 O=CC(O)CO 6635AH [1,1,0,0,0,0|1,0,1]=4 202 B5R0.4 CCS(=O)(=O)[O-] 8987AL [1,1,0,0,0,0|1,0,1]=4 203 B5R0.4 CCS(C)(=O)=O F876 [1,1,0,0,0,0|1,0,1]=4 204 B5R0.5 CC(=O)N(C)C B355 [1,1,0,0,0,0|2,0,0]=4 205 B5R0.5 CC(=O)[C@H](C)N 2350AA [1,1,0,0,0,0|1,0,0]=3 206 B5R0.5 CC(C)C(=O)[O-] 7249AF [1,1,0,0,0,0|0,0,1]=3 207 B5R0.5 CC(C)C(C)O 6096AL [1,1,0,0,0,0|1,0,1]=4 208 B5R0.5 CC(C)S(=O)[O-] 4057AH [1,1,0,0,0,0|1,0,1]=4 209 B5R0.5 CC(Cl)C(N)=O 9013AD [1,1,0,0,0,0|1,0,0]=3 210 B5R0.5 CC(N)C(N)=O 9942AE [1,1,0,0,0,0|1,0,0]=3 211 B5R0.5 CC(N)C(N)=O V6080 [1,1,0,0,0,0|1,0,0]=3 212 B5R0.5 CC(O)C(=O)[O-] 7038AF [1,1,0,0,0,0|0,0,1]=3 213 B5R0.5 CC(O)C(=O)[O-] O583 [1,1,0,0,0,0|0,0,1]=3 214 B5R0.5 C[C@@H](N)C(N)=O Z4641 [1,1,0,0,0,0|1,0,0]=3 215 B5R0.5 NC(=O)C(F)Cl 3273AE [1,1,0,0,0,0|2,0,0]=4 216 B5R0.5 O=C(O)C(Br)Br 6811AF [1,1,0,0,0,0|1,0,0]=3 217 B5R0.2 C=CCCC=C 7447AF [1,1,0,0,0,0|1,0,1]=4 218 B5R0.2 C=CCCCN 2628AB [1,1,0,0,0,0|1,0,0]=3 219 B5R0.2 C=CCNC=O 5211AD [1,1,0,0,0,0|0,0,2]=4 220 B5R0.2 CC#CCCC 7448AF [1,1,0,0,0,0|1,0,1]=4 221 B5R0.2 CCCCON 7308AJ [1,1,0,0,0,0|0,0,1]=3 222 B5R0.2 CCCOC=O 8880AL [1,1,0,0,0,0|0,0,0]=2 223 B5R0.2 CCCSSC 8846AJ [1,1,0,0,0,0|1,1,0]=4 224 B5R0.2 CC\C=C/CC 7431AL [1,1,0,0,0,0|1,0,1]=4 225 B5R0.2 CC\C=C/CO 3214AL [1,1,0,0,0,0|0,0,1]=3 226 B5R0.2 CC\C=C\CC 3771AD [1,1,0,0,0,0|1,0,1]=4 227 B5R0.2 CNCCSC 7146AJ [1,1,0,0,0,0|2,0,0]=4 228 B5R0.2 COCCNN 5901AC [1,1,0,0,0,0|2,0,0]=4 229 B5R0.2 N#CCCCBr B613 [1,1,0,0,0,0|1,0,1]=4 230 B5R0.2 N#CCOC=O 7500AL [1,1,0,0,0,0|1,0,1]=4 231 B5R0.2 NCCCCBr 4038AB [1,1,0,0,0,0|1,0,1]=4 232 B5R0.2 NCCCCBr Z4484 [1,1,0,0,0,0|1,0,1]=4 233 B5R0.2 NCCCCCl 9859AB [1,1,0,0,0,0|1,0,1]=4 234 B5R0.2 OCCNCO 5459AL [1,1,0,0,0,0|1,0,1]=4 235 B7R0.2 CC(C)NC(=O)CN 6712AE [0,2,0,0,0,0|2,0,0]=4 236 B7R0.2 CC(C)OC(=O)CN Y6052 [0,2,0,0,0,0|2,0,0]=4 237 B7R0.2 CCC(=O)CC(C)C 9385AB [0,2,0,0,0,0|1,0,0]=3 238 B7R0.2 CCC(=O)OC(C)C 7522AF [0,2,0,0,0,0|2,0,0]=4 239 B7R0.2 CCC(C)OC(C)=O 7525AF [0,2,0,0,0,0|1,0,0]=3 240 B7R0.2 CCC(N)CC(=O)O W4035 [0,2,0,0,0,0|0,0,0]=2 241 B7R0.2 CCN(C)CC(=O)O 9048AE [0,2,0,0,0,0|0,0,0]=2 242 B7R0.2 CC[C@H](C)CC(=O)O 4847AJ [0,2,0,0,0,0|0,0,0]=2 243 B7R0.2 COC(=O)CC(C)C 8842AJ [0,2,0,0,0,0|0,0,0]=2 244 B7R0.2 COC(=O)CN(C)C X7323 [0,2,0,0,0,0|1,0,0]=3 245 B7R0.2 C\C(CC(C)C)=N/O 6599AL [0,2,0,0,0,0|1,0,0]=3 246 B7R0.2 NC[C@H](O)CC(=O)O Z5048 [0,2,0,0,0,0|0,0,0]=2 247 B7R0.2 N[C@@H](CO)CC(=O)O W3594 [0,2,0,0,0,0|0,0,0]=2 248 B7R0.2 N[C@H](CO)CC(=O)O Z5676 [0,2,0,0,0,0|0,0,0]=2 249 B7R0.3 C=CCOC(=O)OC Z3261 [0,2,0,0,0,0|0,0,2]=4 250 B7R0.3 CCCCC(=O)CC 7786AF [0,2,0,0,0,0|1,0,0]=3 251 B7R0.3 CCCCC(=O)NN X5269 [0,2,0,0,0,0|1,0,0]=3 252 B7R0.3 CCCC[C@@H](N)CO V7833 [0,2,0,0,0,0|1,0,1]=4 253 B7R0.3 CCCNC(=O)CN V6930 [0,2,0,0,0,0|1,0,0]=3 254 B7R0.3 CCCOC(=O)CBr U694 [0,2,0,0,0,0|1,0,0]=3 255 B7R0.3 CCCOC(=O)CC 7524AF [0,2,0,0,0,0|1,0,0]=3 256 B7R0.3 CCOCC(O)CCl 5717AB [0,2,0,0,0,0|1,0,1]=4 257 B7R0.3 COC(=O)CCCN 3563AL [0,2,0,0,0,0|0,0,0]=2 258 B7R0.3 COC(=O)CN=C=S 7159AD [0,2,0,0,0,0|1,0,1]=4 259 B7R0.3 COC(=O)CNC=O 3413AB [0,2,0,0,0,0|1,0,1]=4 260 B7R0.3 NNC(=O)CCCO 2288AE [0,2,0,0,0,0|1,0,0]=3 261 B7R0.3 OCCCC(O)CO 4412AL [0,2,0,0,0,0|0,0,2]=4 262 B7R0.5 C=CC[C@@H](N)C(=O)O 1695AA [0,2,0,0,0,0|0,0,1]=3 263 B7R0.5 CC(=O)N(C)CCO 4889AD [0,2,0,0,0,0|2,0,0]=4 264 B7R0.5 CC(NC=O)C(=O)O 6246AE [0,2,0,0,0,0|1,0,1]=4 265 B7R0.5 CCC[C@H](N)C(N)=O Z6420 [0,2,0,0,0,0|1,0,0]=3 266 B7R0.5 CCOC(=O)C(Cl)Cl 7192AF [0,2,0,0,0,0|2,0,0]=4 267 B7R0.5 CCOC(=O)C(F)Cl 2611AE [0,2,0,0,0,0|2,0,0]=4 268 B7R0.5 CCOC(=O)C(F)I 2612AE [0,2,0,0,0,0|2,0,0]=4 269 B7R0.5 COCC(N)C(=O)O Z1926 [0,2,0,0,0,0|0,0,0]=2 270 B7R0.5 CSC[C@H](N)C(=O)O V1222 [0,2,0,0,0,0|0,0,0]=2 271 B7R0.5 NC(CCS)C(=O)O D600 [0,2,0,0,0,0|0,0,0]=2 272 B7R0.5 NCCC(N)C(=O)O X3169 [0,2,0,0,0,0|0,0,0]=2 273 B7R0.5 NCC[C@H](N)C(=O)O 0470AP [0,2,0,0,0,0|0,0,0]=2 274 B7R0.5 NCC[C@H](N)C(=O)O 7090AH [0,2,0,0,0,0|0,0,0]=2 275 B7R0.7 CCCC(O)CCC 6512AL [0,2,0,0,0,0|1,0,1]=4 276 B7R0.7 CCCC(S)CCO U459 [0,2,0,0,0,0|0,1,1]=4 277 B7R0.7 CCNC(=O)CC#N 4652AD [0,2,0,0,0,0|2,0,0]=4 278 B7R0.7 CCNC(=O)CCCl 3193AE [0,2,0,0,0,0|2,0,0]=4 279 B7R0.7 CCOC(=O)OCCl Z4637 [0,2,0,0,0,0|1,0,0]=3 280 B7R0.7 CCOC(=O)\C=C\I V5131 [0,2,0,0,0,0|2,0,0]=4 281 B7R0.7 CCOC(=O)\C=C\[O-] 8763AB [0,2,0,0,0,0|1,0,1]=4 282 B7R0.7 COCC(=O)COC 9752AA [0,2,0,0,0,0|1,0,0]=3 283 B7R0.7 O=C(CCO)CCO 5879AB [0,2,0,0,0,0|1,0,0]=3 284 B7R0.10 C=C(CO)C(=O)OC X7006 [0,2,0,0,0,0|1,0,1]=4 285 B7R0.10 C=C(OC)C(=O)OC 3529AL [0,2,0,0,0,0|1,0,1]=4 286 B7R0.10 C=CC(O)C(=O)OC 7788AL [0,2,0,0,0,0|0,0,2]=4 287 B7R0.10 CCC(C)C(=O)NN 8409AE [0,2,0,0,0,0|1,0,0]=3 288 B7R0.10 CC[C@@H](C)[C@@H](N)CO G876 [0,2,0,0,0,0|1,0,1]=4 289 B7R0.10 CC[C@H](O)C(=O)OC 9869AL [0,2,0,0,0,0|0,0,0]=2 290 B7R0.10 CNC(C)C(=O)OC 4207AJ [0,2,0,0,0,0|1,0,0]=3 291 B7R0.10 CN[C@@H](C)C(=O)OC V5398 [0,2,0,0,0,0|1,0,0]=3 292 B7R0.10 COC(=O)C(=O)CBr S720 [0,2,0,0,0,0|1,0,1]=4 293 B7R0.10 COC(=O)C(C)OC X3976 [0,2,0,0,0,0|1,0,0]=3 294 B7R0.10 COC(=O)[C@@H](C)CBr 4140AL [0,2,0,0,0,0|1,0,0]=3 295 B7R0.10 COC(=O)[C@@H](O)CO X8639 [0,2,0,0,0,0|1,0,0]=3 296 B7R0.10 COC(=O)[C@H](C)CBr 4182AL [0,2,0,0,0,0|1,0,0]=3 297 B7R0.10 COC(=O)[C@H](C)CO X3275 [0,2,0,0,0,0|1,0,0]=3 298 B7R0.10 COC(=O)[C@H](N)CCl 2170AA [0,2,0,0,0,0|1,0,0]=3 299 B7R0.10 COC(=O)[C@H](N)CS 8434AE [0,2,0,0,0,0|1,0,0]=3 300 B7R0.10 COC(=O)[C@H](O)CO 9042AH [0,2,0,0,0,0|1,0,0]=3 301 B7R0.10 C\C=C(/Br)C(=O)OC 3521AL [0,2,0,0,0,0|0,0,2]=4 302 B7R0.10 C\C=C(/C)C(=O)OC 8251AL [0,2,0,0,0,0|0,0,2]=4 303 B7R0.10 O=C(CO)[C@@H](O)CO 8755AJ [0,2,0,0,0,0|1,0,0]=3 304 B7R0.9 CC(C)(C)NC(N)=O 7334AF [0,2,0,0,0,0|2,0,0]=4 305 B7R0.16 CC(C)C(=O)C(=O)O 1796AC [0,2,0,0,0,0|0,0,1]=3 306 B7R0.16 CC(C)C(C)C(=O)O 6994AA [0,2,0,0,0,0|0,0,0]=2 307 B7R0.16 CC(C)C(N)C(N)=O 3528AF [0,2,0,0,0,0|1,0,0]=3 308 B7R0.16 CC(C)[C@@H](Br)C(=O)O N107 [0,2,0,0,0,0|0,0,0]=2 309 B7R0.16 CC(C)[C@H](Br)C(=O)O M886 [0,2,0,0,0,0|0,0,0]=2 310 B7R0.16 CC(C)[C@H](N)C(N)=O 7258AH [0,2,0,0,0,0|1,0,0]=3 311 B7R0.16 C[C@@H](C(=O)O)N(C)C 1280AL [0,2,0,0,0,0|1,0,0]=3 312 B7R0.13 C=CC(C)(C)C(=O)O 0670AA [0,2,0,0,0,0|0,0,2]=4 313 B7R0.13 CC(C)(C#N)C(=O)O 1332AB [0,2,0,0,0,0|1,0,1]=4 314 B7R0.13 CC(C)(CF)C(=O)O 9836AB [0,2,0,0,0,0|1,0,0]=3 315 B7R0.13 CC(C)(CN)C(=O)O 2121AJ [0,2,0,0,0,0|1,0,0]=3 316 B7R0.13 CCC(C)(C)C(C)=O 0596AB [0,2,0,0,0,0|1,0,0]=3 317 B7R0.13 CCC(F)(F)C(=O)O 8005AD [0,2,0,0,0,0|0,0,0]=2 318 B7R0.13 CC[C@@](C)(N)C(=O)O Q389 [0,2,0,0,0,0|0,0,0]=2 319 B7R0.15 CCC(CC)C(C)=O 6697AE [0,2,0,0,0,0|1,0,0]=3 320 B7R0.15 CCC(NC)C(N)=O 1348AD [0,2,0,0,0,0|1,0,0]=3 321 B7R0.15 CN[C@@H](CO)C(=O)O 0565AP [0,2,0,0,0,0|1,0,0]=3 322 B7R0.15 CN[C@@H](CO)C(=O)O Z5780 [0,2,0,0,0,0|1,0,0]=3 323 B7R0.4 C=CCCCB(O)O V8690 [0,2,0,0,0,0|1,0,1]=4 324 B7R0.4 C=CCNCC(=O)O Y8695 [0,2,0,0,0,0|0,0,1]=3 325 B7R0.4 CC(=O)CCCCCl D718 [0,2,0,0,0,0|1,0,0]=3 326 B7R0.4 CCC#CCC(C)O 6519AL [0,2,0,0,0,0|1,0,1]=4 327 B7R0.4 CCCCSC(C)=O 3195AL [0,2,0,0,0,0|1,0,0]=3 328 B7R0.4 CCCOCC(=O)O 5344AE [0,2,0,0,0,0|0,0,0]=2 329 B7R0.4 CNCCCC(=O)O 2115AA [0,2,0,0,0,0|0,0,0]=2 330 B7R0.4 COCCCC(=O)O 2917AB [0,2,0,0,0,0|0,0,0]=2 331 B7R0.4 COCCNC(N)=S 7626AC [0,2,0,0,0,0|1,1,0]=4 332 B7R0.4 N#CCCCC(=O)O W5958 [0,2,0,0,0,0|0,0,0]=2 333 B7R0.4 NC(=O)CSCCO 6778AD [0,2,0,0,0,0|1,0,0]=3 334 B7R0.4 NCCCCC(=O)O 9495AB [0,2,0,0,0,0|0,0,0]=2 335 B7R0.4 O=C(O)COCCCl Y5074 [0,2,0,0,0,0|0,0,0]=2 336 B7R0.4 OB(O)CCCCBr X0904 [0,2,0,0,0,0|1,0,1]=4 337 B7R0.6 C=C(C)CCC(=O)O 0114AA [0,2,0,0,0,0|0,0,0]=2 338 B7R0.6 CC(=O)CNC(C)=O 2096AC [0,2,0,0,0,0|1,0,1]=4 339 B7R0.6 CC(C)OCC(=O)O 0549AE [0,2,0,0,0,0|0,0,0]=2 340 B7R0.6 CC(Cl)CCC(=O)Cl 6146AJ [0,2,0,0,0,0|1,0,0]=3 341 B7R0.6 CC(O)CCC(C)O Q324 [0,2,0,0,0,0|1,0,1]=4 342 B7R0.6 C[C@@H](O)CC[C@@H](C)O 4049AL [0,2,0,0,0,0|1,0,1]=4 343 B7R0.6 C[S+](C)CCC(=O)O 4030AL [0,2,0,0,0,0|0,0,0]=2 344 B7R0.8 CCCCC(C)(C)O 7817AF [0,2,0,0,0,0|1,0,1]=4 345 B7R0.8 CCCCS(N)(=O)=O V5100 [0,2,0,0,0,0|1,0,1]=4 346 B7R0.8 CCCNS([NH-])(=O)=O 0006AP [0,2,0,0,0,0|1,0,1]=4 347 B7R0.8 CCCOS(C)(=O)=O 8882AL [0,2,0,0,0,0|1,0,1]=4 348 B7R0.8 CNCCS(C)(=O)=O V4175 [0,2,0,0,0,0|1,0,1]=4 349 B7R0.8 CS(=O)(=O)CCCO V4240 [0,2,0,0,0,0|1,0,1]=4 350 B7R0.8 NCCCS(=O)(=O)[O-] 2591AC [0,2,0,0,0,0|1,0,1]=4 351 B5R1.2 O=C1CCN1 W9581 [1,0,0,1,0,0|1,0,0]=3 352 B5R1.2 O=C1CSC1 Z4430 [1,0,0,1,0,0|2,0,0]=4 353 B5R1.3 CC[C@H]1CO1 7482AJ [1,0,0,1,0,0|1,0,1]=4 354 B5R1.1 C1=CCCC1 7379AF [1,0,0,1,0,0|1,0,0]=3 355 B5R1.1 C1CCCC1 8499AJ [1,0,0,1,0,0|1,0,1]=4 356 B7R1.1 COC1=NCCC1 7443AB [0,1,0,1,0,0|1,0,0]=3 357 B7R1.1 N#CC1=CCCC1 3193AB [0,1,0,1,0,0|2,0,0]=4 358 B7R1.1 O=CC1=CCCC1 Z4945 [0,1,0,1,0,0|1,0,0]=3 359 B7R1.2 CC1CCC(=O)N1 1659AA [0,1,0,1,0,0|1,0,0]=3 360 B7R1.2 CC1COC(=O)N1 5156AD [0,1,0,1,0,0|1,0,0]=3 361 B7R1.2 C[C@@H]1COC(=O)N1 5441AB [0,1,0,1,0,0|1,0,0]=3 362 B7R1.2 C[C@H]1COC(=O)N1 5440AB [0,1,0,1,0,0|1,0,0]=3 363 B7R1.2 NC1CCC(O)C1 X9254 [0,1,0,1,0,0|1,0,1]=4 364 B7R1.2 N[C@@H]1CC[C@H](O)C1 4920AA [0,1,0,1,0,0|1,0,1]=4 365 B7R1.2 O=C1CNC(=O)O1 1066AB [0,1,0,1,0,0|1,0,1]=4 366 B7R1.2 O=C1OCC(Cl)O1 E933 [0,1,0,1,0,0|1,0,0]=3 367 B7R1.2 OC1CCC(O)C1 7614AJ [0,1,0,1,0,0|1,0,1]=4 368 B7R1.3 BrC1CCCOC1 X9769 [0,1,0,1,0,0|1,0,1]=4 369 B7R1.3 CC1=CCCNC1 V9748 [0,1,0,1,0,0|2,0,0]=4 370 B7R1.3 C[C@@H]1CNCCO1 8974AH [0,1,0,1,0,0|1,0,1]=4 371 B7R1.3 C[C@@H]1CNCCO1 W3662 [0,1,0,1,0,0|1,0,1]=4 372 B7R1.3 C[C@H]1CNCCO1 W8218 [0,1,0,1,0,0|1,0,1]=4 373 B7R1.3 NC1CCCOC1 X9447 [0,1,0,1,0,0|1,0,1]=4 374 B7R1.3 N[C@@H]1CCCOC1 5857AA [0,1,0,1,0,0|1,0,1]=4 375 B7R1.3 O=C1CCCNC1 7001AB [0,1,0,1,0,0|1,0,0]=3 376 B7R1.3 O=C1CCCSC1 Z4344 [0,1,0,1,0,0|0,1,0]=3 377 B7R1.3 O=C1CCNCC1 5781AB [0,1,0,1,0,0|1,0,0]=3 378 B7R1.3 O=C1COCCO1 3182AB [0,1,0,1,0,0|0,0,0]=2 379 B7R1.3 OC1CCSCC1 W5218 [0,1,0,1,0,0|1,0,1]=4 380 B7R1.3 O[C@@H]1CCCNC1 9408AB [0,1,0,1,0,0|1,0,1]=4 381 B7R1.4 BrC1=C(Br)CCC1 U121 [0,1,0,1,0,0|2,0,0]=4 382 B7R1.4 CC1CCNC1=O Y8455 [0,1,0,1,0,0|1,0,0]=3 383 B7R1.4 CC1CCOC1=O W3659 [0,1,0,1,0,0|0,0,0]=2 384 B7R1.4 CC1CSCC1=O 6972AB [0,1,0,1,0,0|2,0,0]=4 385 B7R1.4 CC1SCCC1=O 6512AA [0,1,0,1,0,0|2,0,0]=4 386 B7R1.4 CN1CCCC1=S 4914AL [0,1,0,1,0,0|1,1,0]=4 387 B7R1.4 NC1CCCC1O W9232 [0,1,0,1,0,0|1,0,1]=4 388 B7R1.4 NC1CCNC1=O 0020AD [0,1,0,1,0,0|1,0,0]=3 389 B7R1.4 NC1CONC1=O Z5032 [0,1,0,1,0,0|2,0,0]=4 390 B7R1.4 N[C@@H]1CCC[C@@H]1O V0969 [0,1,0,1,0,0|1,0,1]=4 391 B7R1.4 N[C@@H]1CCC[C@H]1O V0968 [0,1,0,1,0,0|1,0,1]=4 392 B7R1.4 N[C@H]1CCC[C@H]1O V0971 [0,1,0,1,0,0|1,0,1]=4 393 B7R1.4 O=C1CCC=C1O X8732 [0,1,0,1,0,0|0,0,1]=3 394 B7R1.4 O=C1OCCC1O 0071AB [0,1,0,1,0,0|0,0,0]=2 395 B7R1.4 O=C1OCC[C@H]1O 8329AB [0,1,0,1,0,0|0,0,0]=2 396 B7R1.4 OC1CCCC1O 5008AJ [0,1,0,1,0,0|0,0,2]=4 397 B7R1.4 O[C@@H]1CCC[C@H]1O 6973AB [0,1,0,1,0,0|0,0,2]=4 398 B7R1.10 CCN1CC(O)C1 4525AB [0,1,0,1,0,0|1,0,1]=4 399 B7R1.22 N\C(=N/O)C1CC1 W6626 [0,1,0,1,0,0|1,0,0]=3 400 B7R1.22 [C@@H]1(C(=O)OC)CO1 4453AH [0,1,0,1,0,0|1,0,0]=3 401 B7R1.25 NCC1(O)CCC1 W3913 [0,1,0,1,0,0|1,0,1]=4 402 B7R1.18 CC(=O)C1CCC1 9513AD [0,1,0,1,0,0|1,0,0]=3 403 B7R1.18 CC(O)C1CCC1 W8263 [0,1,0,1,0,0|1,0,1]=4 404 B7R1.18 N=C(N)C1CCC1 1131AC [0,1,0,1,0,0|2,0,0]=4 405 B7R1.18 O=C(O)C1CCN1 X2014 [0,1,0,1,0,0|0,0,0]=2 406 B7R1.18 O=C(O)C1COC1 X3417 [0,1,0,1,0,0|0,0,0]=2 407 B7R1.18 O=C(O)[C@@H]1CCN1 D297 [0,1,0,1,0,0|0,0,0]=2 408 B7R1.18 O=C(O)[C@H]1CCN1 Z4994 [0,1,0,1,0,0|0,0,0]=2 409 B7R1.19 NC(=O)C1(Br)CC1 0213AB [0,1,0,1,0,0|1,0,0]=3 410 B7R1.19 O=C(O)C1(Br)CC1 4830AC [0,1,0,1,0,0|0,0,0]=2 411 B7R1.7 CCCCC1CO1 4465AL [0,1,0,1,0,0|1,0,1]=4 412 B7R1.14 CC1(O)CCNC1 Y1200 [0,1,0,1,0,0|1,0,1]=4 413 B7R1.14 CC1(O)CCNC1 Y7315 [0,1,0,1,0,0|1,0,1]=4