idx int64 0 3.75M | smiles stringlengths 1 142 | homolumogap float64 0.38 47 ⌀ |
|---|---|---|
1,100 | O=C1[C@H]2C=C[C@@H](N1c1ccc(nc1)Cl)C2 | 5.175605 |
1,101 | O=C1[C@H]2C=C[C@@H](N1c1cccnc1)C2 | 5.279009 |
1,102 | O=C1[C@H]2C=C[C@@H](N1c1cccs1)C2 | 4.685801 |
1,103 | O=C1[C@H]2C=C[C@@H](N1c1cscc1)C2 | 5.077644 |
1,104 | O=C1[C@H]2C[C@@H](N1c1ccccc1)[C@H]1[C@@H]2O1 | 5.493979 |
1,105 | C=CCOC(=O)O/N=C(/c1ccccn1)\C#N | 4.688522 |
1,106 | CC(=O)O/C=C/C[C@@H](/C=C/c1ccccc1)O | 5.093971 |
1,107 | N#C/C=C/C1(C)CCCCC1 | 6.174263 |
1,108 | C[C@H]1OC(=N[C@@H]1CCC=C)O | 7.19469 |
1,109 | CCOC(=O)CC(=O)[C@H]1[C@H](C)CC[C@H]1C(=O)C | 5.774256 |
1,110 | COC(=O)[C@@H](/N=C(/O)\C)COCC[C@@H]1CO1 | 6.824615 |
1,111 | C/C(=N\[C@@H](C(=O)OCC)COCCC=O)/O | 5.937524 |
1,112 | O=C1c2ccccc2O[C@@]2([C@H]1CCC2)C | 4.696685 |
1,113 | CC#CCOC[C@@H](C(=O)OC)/N=C(/O)\C | 6.688558 |
1,114 | CC([C@H]1CC=CC(=O)O1)(O)C | 5.918476 |
1,115 | O=Cc1ccc(cc1)N/N=C/c1ccccc1 | 3.8232 |
1,116 | CCc1ccc(cc1)C(=O)N[C@@H]1COC1=O | 5.673574 |
1,117 | O/C(=N/[C@@H]1COC1=O)/c1ccccc1 | 5.589218 |
1,118 | N#C/C(=C/C(=O)OC)/CC(C)C | 5.33071 |
1,119 | COC(=O)/C(=C(/[Si](C)(C)C)\C#N)/CC(C)C | 5.240913 |
1,120 | N#C/C(=C(\[Si](C)(C)C)/C(=O)OC)/CC(C)C | 5.493979 |
1,121 | CCOC(=O)C(=C)C/C=C/c1ccco1 | 4.58784 |
1,122 | ClP1C[C@@H]2O[C@H]1C=C2 | 5.630036 |
1,123 | OC/C(=C/C[C@@]12C=C(C[C@H]2OC1=O)CO)/C | 6.182427 |
1,124 | O=C1C[C@H]2[C@@H](O1)[C@@H]([C@H](O2)Cc1ccccc1)O | 6.47631 |
1,125 | OC(=O)CO/N=C/c1ccc(cc1)C(=N)N | 4.367427 |
1,126 | OC[C@H]1[C@@H](O)[C@H]([C@H]2[N@@]1C[C@H]([C@H]2CO)O)O | 7.023258 |
1,127 | CCCCC[C@H]1OC[C@@]2(C1)CCCCC2=O | 5.869496 |
1,128 | CC([C@H]1OC[C@@]2(C1)CCCCC2=O)C | 5.850448 |
1,129 | O=C1CCCC[C@@]21CO[C@@H](C2)c1ccccc1 | 5.913034 |
1,130 | O=C1CCC[C@]21CO[C@@](C2)(C)c1ccccc1 | 5.766092 |
1,131 | O=C1CCC[C@@]21COC1(C2)CCCCC1 | 5.836842 |
1,132 | O=C1CCC[C@@]21COC1(C2)CCCC1 | 5.869496 |
1,133 | CCCCC[C@H]1OC[C@]2(C1)CCCC2=O | 5.953851 |
1,134 | CC([C@H]1OC[C@]2(C1)CCCC2=O)C | 5.872217 |
1,135 | CCCCOC(=O)C[C@@H](CC(=O)O)N | 6.160658 |
1,136 | OC(=O)/C=C/C=C/C=C/[C@@H]1CCC(=O)C=C1 | 3.907555 |
1,137 | CCCOC(=O)C[C@@H](CC(=O)OC)N | 6.481752 |
1,138 | OB(CN(C(=S)[C@@H]1CCCN1)C)O | 4.623214 |
1,139 | OB(CN(C(=S)[C@@H](N)C)C)O | 4.598724 |
1,140 | OB(CN(C(=S)[C@H](C(C)C)N)C)O | 4.454504 |
1,141 | O=CCC[C@H](c1ccccc1C(F)(F)F)C#N | 5.953851 |
1,142 | CCCCOC(=O)/C=C/c1sc(nc1C)C | 4.234092 |
1,143 | O=C(OC(C)(C)C)/C=C/c1cnc(s1)C | 4.255861 |
1,144 | CCCCC/C=C/CCO[N][O] | 4.590561 |
1,145 | CCCCCCC/C=C/C(OC)OC | 7.211017 |
1,146 | O=C1OC[C@@]23[C@@H](C1)C=CC[C@]3(C)CCC2=O | 5.942966 |
1,147 | C[C@]12CC[C@@H]([C@]2(CO)C=CC(=O)C1)OCOC | 5.001453 |
1,148 | COc1ccc(cc1)COCC#CC[C@@H](O)C | 5.869496 |
1,149 | CCCCOC(=O)/C=C/c1cnc(s1)C | 4.247697 |
1,150 | CC(Cc1ncc(s1)/C=C/C(=O)N(C)C)C | 4.261303 |
1,151 | COC(=O)[C@]12C=CC(=O)C[C@]2(C)CCC1=O | 4.832742 |
1,152 | O[C@@H](/C(=C/c1ccccc1)/C)CC(=O)O | 5.251797 |
1,153 | O[C@H]1[CH][CH][C@@H](O)[C@@H](O)C[C@@H](OC(=O)C1)C | 6.770193 |
1,154 | OC[C@H]1S[C@@H]1[Si](C)(C)C | 6.106235 |
1,155 | CN(C(=O)OC[C@H]1S[C@@H]1c1ccccc1)C | 5.428671 |
1,156 | CCO/C(=C/C(=O)OCC)/C[C@@H](C(C)C)O | 5.845006 |
1,157 | O[N][CH]c1c(C)c2CC(Oc2c(c1C)C)(C)C | 4.576955 |
1,158 | COC(=O)CC1=CC(=NC(=O)[C@H]1C#N)OC | 4.859953 |
1,159 | O=CC(=O)N[C@H](C(=O)OC)C | 4.767435 |
1,160 | CC(=C)C#CC[C@@H](C(C)(C)C)O | 5.815073 |
1,161 | O=C(C1=CCCC1)/C=C/C1=CCCCC1 | 4.318447 |
1,162 | OC[C@H]1NC(=CC(=O)C1)c1ccccc1 | 4.39736 |
1,163 | CC#CC(=O)[C@@H]1COC(O1)(C)C | 5.077644 |
1,164 | OC[C@H](CCO[C@H]1CCCCO1)O | 8.236886 |
1,165 | OC[C@H](CCO[Si](C(C)(C)C)(C)C)O | 8.476346 |
1,166 | CCCCCC[C@@H]1CC(=O)C2=CCCC[C@@H]12 | 5.036827 |
1,167 | O=C1C[C@H]([C@H](C1=C)C)c1ccccc1 | 4.990568 |
1,168 | O[C@@H](C#Cc1ccccc1)C[C@@H]1COC(=N1)O | 5.349758 |
1,169 | O=C(C#C[Si](C)(C)C)C[C@@H]1COC(=N1)O | 4.70757 |
1,170 | O=C1C[C@@H]2[C@H](O1)[C@@H]1[C@@](O2)(C)CCC1 | 7.387891 |
1,171 | O=C1C=C[C@@H](O1)[C@@H]1CCC[C@@]1(C)O | 6.108956 |
1,172 | OC/C=C/[C@H]([C@@H]1CCC[C@@]1(C)O)O | 6.993326 |
1,173 | OCC#C[C@H]([C@@H]1CCC[C@@]1(C)O)O | 7.423266 |
1,174 | O=C[C@@H]1CCC[C@@]1(C)O | 6.149773 |
1,175 | CCCC1=CC(=O)C[C@H](N1)CO | 5.039549 |
1,176 | CCCC#CC(=O)C[C@@H]1COC(=N1)O | 4.968799 |
1,177 | COC(=O)CCCCN[C@H](c1ccccc1)C | 6.089908 |
1,178 | O=C1C[C@H]2[C@]3(O1)CCCCC=C3C(O2)(C)C | 6.47631 |
1,179 | COc1ccccc1[C@@H]([C@H]1C=CC(=O)O1)O | 5.270845 |
1,180 | O=C1C=C[C@@H](O1)[C@H](c1cccc(c1)C)O | 5.289893 |
1,181 | O=C1C=C[C@@H](O1)[C@H](c1ccccc1C)O | 5.292614 |
1,182 | COC(=O)C1=C(CC1)N[C@H](c1ccccc1)C | 4.944309 |
1,183 | CCCCC/C=C/CCN(=O)=O | 5.156557 |
1,184 | COCO[C@H]([C@@H]1COC(O1)(C)C)[C@H](CC)O | 8.72397 |
1,185 | O=C1CCC/C/1=C/1\CCCCN1 | 4.58784 |
1,186 | CCC(=O)/C=C\1/CCCN1 | 5.069481 |
1,187 | O=C[C@](CC/C=C(/CCC=C(C)C)\C)(O)C | 5.099414 |
1,188 | O[C@@H](c1ccc(cc1)F)[C@H]1C=CC(=O)O1 | 5.409623 |
1,189 | COCO[C@H]([C@@H](CO)O)[C@@H](OCOC)CC | 8.397433 |
1,190 | C=CCC[C@@H](C[C@H](O)C)OCc1ccccc1 | 6.446377 |
1,191 | OC1=Nc2ncccc2C[N@]2[C@@H]1CCC2 | 5.099414 |
1,192 | O=C1OCCN1/C=C/CNc1ccccc1F | 5.333431 |
1,193 | O=C1C=C[C@@H](O1)[C@@]1(O)CCSC[C@H]1C | 4.576955 |
1,194 | C=CC[C@H]1CCCC[C@]1(O)[C@H]1C=CC(=O)O1 | 5.619151 |
1,195 | COCO[C@@H]([C@@H]1COC(O1)(C)C)C=O | 5.959293 |
1,196 | COC(=O)C[C@H]1O[C@@H](CC[C@H]1O)C=C | 6.587876 |
1,197 | CCC/C=C/C(COC)(COC)O | 7.14571 |
1,198 | O=C1OCCN1/C=C/CNc1ccccc1 | 5.249076 |
1,199 | CCO/C=C(/C(=O)C(=O)OC)\CC | 4.783761 |
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