idx int64 0 3.75M | smiles stringlengths 1 142 | homolumogap float64 0.38 47 ⌀ |
|---|---|---|
1,200 | CCO/C=C(/C(=O)C(=O)OC)\C | 4.615051 |
1,201 | COC(=O)[C@@]12C(=O)[C@H]3[C@H]4[C@@H]1[C@@H]2[C@@H](C3)C4 | 6.155215 |
1,202 | Fc1ccc(cc1)C(=O)C1=CCCC[C@H]1O | 4.783761 |
1,203 | O=CCCC/C=C/C(=O)c1ccc(cc1)F | 4.849069 |
1,204 | CCC[C@]12CCC[C@H](N2C(=O)CC1)CO | 6.843663 |
1,205 | C[C@@H]1[C@@H](CCCO)OC(=O)[C@H]([C@@H]1O)C | 7.243671 |
1,206 | C[C@H]1N=C(C[C@H]1OCc1ccccc1)O | 6.503521 |
1,207 | CO[C@@H]1CC[C@H](O1)[C@@H](CO)O | 8.669547 |
1,208 | CCOC(=O)[C@]12C[C@H]1CN=C2O | 6.111677 |
1,209 | Cc1oc(c(n1)C)/C=C/c1ccccc1 | 3.945651 |
1,210 | CCCCOC(=O)/C=C/c1oc(nc1C)C | 4.329331 |
1,211 | N#C[C@]1(CCCC[C@@H]1F)N1CCOCC1 | 6.805567 |
1,212 | C=C[C@@H](CC(=O)O[C@H](C[C@H]1O[C@@H]1C=C)C)O | 6.881759 |
1,213 | C[C@@H]1CC(=O)C(=C[C@@H]1O)C(O)(C)C | 5.121183 |
1,214 | ClC1=NC(=O)C(=O)C=C1 | 3.102098 |
1,215 | OC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1CN2 | 4.879001 |
1,216 | CC/C(=N/O)/C(=C/c1cncc2c1cccc2)/C | 4.606887 |
1,217 | C/C(=C\c1cnccc1C)/C(=N\O)/CC | 4.957914 |
1,218 | CC/C(=N/O)/C(=C/c1cnc2c(c1)cccc2)/C | 4.269466 |
1,219 | CC/C(=N/O)/C(=C/c1ccc(nc1)C)/C | 4.917097 |
1,220 | OC1=NN[C@@H](CC1)Oc1ccccc1 | 5.4967 |
1,221 | O=C(c1ccncc1)NN/C(=C/C(=O)C)/C | 4.078987 |
1,222 | C[C@@H]1C[C@@H](O)c2c(C1=O)c(O)ccc2 | 4.881722 |
1,223 | C[C]1CC[C@H]2[C@@]([C]1C)(C)CCCC2(C)C | 3.733402 |
1,224 | CO/N=C\1/CCCC(=C1)C#Cc1ccccn1 | 3.744287 |
1,225 | N#Cc1c(C)nn(c1/C=C/c1ccccc1)C | 3.986468 |
1,226 | COC(=O)/C=C/O[C@@H](C(C)(C)C)C#CC(=O)O | 5.219144 |
1,227 | CCOC(=O)C#CCO/C=C/C(=O)OC | 5.643641 |
1,228 | COC(=O)/C=C/O[C@@H](C(C)C)C#CC(=O)OC | 5.276288 |
1,229 | COC(=O)/C=C/O[C@H](C1CC1)C#CC(=O)OC | 5.368806 |
1,230 | COC(=O)/C=C/O[C@H](C#CC(=O)OC)C | 5.268124 |
1,231 | CC[C@@H](C#CC(=O)OC)O/C=C/C(=O)OC | 5.246355 |
1,232 | OC(=O)[C@H](C[C@@H]1NSN=C1O)N | 5.453162 |
1,233 | CC1=CC[C@H]2[C@@H]1[C@H]1OC(=O)C(=C)[C@H]1CCC2 | 5.104856 |
1,234 | CC(NCC[C@H]([C@@H]1CCC(=CC1)C)C)C | 6.81101 |
1,235 | C=C1CC[C@H](C)C(=C[C@H]2[C@@H]1CC[C@@]2(C)O)C | 6.443656 |
1,236 | OC(=O)[C@H](C[C@@H]1C=CC(=O)[N][N@@+]1[O-])N | 3.785104 |
1,237 | C#CCOC1=CC(=O)N=C2[C@H]1C=CC=C2 | 4.149736 |
1,238 | OC[C]1[CH]O[C@@H]2[C@@H](C1=O)[C@H](O)C[C@H](C2)O | 4.049054 |
1,239 | O[C@@H]1C[C@@H](O)[C@H]2[C@H](C1)O[CH][C](C2=O)O | 4.152457 |
1,240 | O=C[C@@H]1C(=CC(=O)[C@@H]2[C@]1(C)CCCC2(C)C)C | 4.957914 |
1,241 | N1NCC(C1)c1ccnc2c1cc[nH]2 | 5.088529 |
1,242 | COC1=CC(=O)/C(=C\NNC(=O)C(=O)N)/C=C1 | 3.771498 |
1,243 | OC[C@H](C[C@H]1N[C@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O | 7.232786 |
1,244 | CC(=O)O[C@@H]1OC=C[C@@H]2[C@@H]1CC[C@@H]2O | 6.245013 |
1,245 | OC[C@H]([C@H](C[C@@H]([C@@H](CO)N)O)O)N | 7.300815 |
1,246 | N#CC(/N=C(\[C@@H](Cc1cccs1)N)/O)(C)C | 5.801467 |
1,247 | N#CC1(CC1)/N=C(\[C@H](Cc1cccs1)N)/O | 5.480373 |
1,248 | CC1=CC(=O)N=C2[C@H]1C=Cc1c2c(C)co1 | 3.918439 |
1,249 | N#CC/N=C(\[C@H](Cc1cccs1)N)/O | 5.8314 |
1,250 | N#CC1(CC1)/N=C(\[C@H]1NC[C@@H](C1)F)/O | 6.748423 |
1,251 | O=C1C=CN=C2[C@@H]1c1scnc1C=C2 | 3.398702 |
1,252 | O=C1CCN[C@@H]2[C@H]1[C@H]1CNN[C@H]1CC2 | 5.562007 |
1,253 | CCCCC/C=C/C=C/[C@H](O)C | 5.333431 |
1,254 | COC(=O)/C=C/C(=N\c1c(C)cccc1C)/O | 3.390539 |
1,255 | COC(=O)/C=C/C(=O)Nc1ccc(c(c1)C)C | 3.757892 |
1,256 | O=C(c1ccncc1)NN/C=C/c1ccccc1 | 3.616393 |
1,257 | CC[C@H](C(=O)[C@H]1[CH]N=C([C](C1=O)OC)OC)C | 3.6817 |
1,258 | O[C@@H]1C[C@@H](O)[C@H]([C@H]2[N@]1C[C@@H]([C@@H]2O)O)O | 7.40966 |
1,259 | OC(=O)[C@H]([C@@H](C(=N)O)O)N | 7.123941 |
1,260 | NCCO[P@](=O)(OC[C@H](COC=C)O)O | 6.963393 |
1,261 | OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)[N@@]1CCN=C(C1)O | 6.889923 |
1,262 | ClC1=NN[C](C=C1)[N][N][CH]C1CCCCC1 | 3.654489 |
1,263 | O[C@@H](C(=C)C)C[C@@H]([C@@H](C(C)C)O)O | 6.830058 |
1,264 | O[C@H](c1ccccc1)C[C@H]([C@H](C(C)C)O)O | 6.236849 |
1,265 | CCC[C@@H](C[C@@H]([C@@H](C(C)C)O)O)O | 7.836879 |
1,266 | CC([C@@H](C[C@@H]([C@@H](C(C)C)O)O)O)C | 8.258655 |
1,267 | CC([C@@H]1NC[C@H]2N(C1)c1ccccc1NC2)C | 5.268124 |
1,268 | C[C@H]1NC[C@H]2N(C1)c1ccccc1NC2 | 5.194653 |
1,269 | CC([C@@H]1CC[C@@]2([C@H]1[C@@H](O)C(=C)CC[C@H]2O)C)C | 6.993326 |
1,270 | OC/C(=C/[C@H]([C@@H](CC1(C)OCCO1)O)C)/C | 7.015095 |
1,271 | CC(=C/C=C\1/O[C@H]2[C@H]([C@]1(C)O)CCC(=C2)C)C | 4.857232 |
1,272 | OC[C@]1(C)O[C@@H]1CC1(C)OCCO1 | 8.397433 |
1,273 | OC/C(=C/CC1(C)OCCO1)/C | 6.865432 |
1,274 | CO/C(=C\c1ccc(cc1)O)/C(=O)N | 4.427292 |
1,275 | C=CC(=O)ONC(=N)c1ccccc1 | 5.540238 |
1,276 | C/C=C/n1cc(c2c1ccc(c2)Cl)C=O | 4.381033 |
1,277 | C[C@@H]([C@@H](C=C)O)[C@H](CCCCC)O | 7.156594 |
1,278 | Cl/C=C/CC(=C)C(=O)N1CCOC1=O | 5.417787 |
1,279 | Cc1c(C)cc2c(c1C)C(=O)[C@@](C2)(C)O | 4.974241 |
1,280 | Cc1c(C)cc2c(c1C)C(=O)C([C@H]2O)(C)C | 4.955193 |
1,281 | OCCc1cc2C[C@H](C(=O)c2cc1C)C | 5.009616 |
1,282 | OCCc1c(C)cc2c(c1C)C[C@H](C2)C | 6.008274 |
1,283 | OC/C=C/c1cccc(c1CO)O | 5.126625 |
1,284 | OCCc1cc2c(cc1C)[C@H]([C@@H](C2=O)CO)O | 4.993289 |
1,285 | CCCCCC/C=C\1/CC(=O)C(=C1CCC)C | 4.536138 |
1,286 | CCCCCC/C=C\1/CC(=O)C=C1 | 4.674916 |
1,287 | Clc1ccc(c(c1)/C=C/CCC(O)(C)C)O | 4.805531 |
1,288 | O=C1OCCC=C1C/C=C/c1ccccc1 | 4.571513 |
1,289 | N#CC1=C[C@H](O)[C@@H]([C@H]([C@H]1O)O)O | 6.019158 |
1,290 | OCCc1cc2c(cc1C)[C@H](C(C2=O)(C)C)O | 4.97152 |
1,291 | CC(=O)CC[C@]1(C)C(=O)COC1=O | 5.4967 |
1,292 | O=C1C=CC/C/1=C/c1ccccc1 | 4.160621 |
1,293 | C[C@H](/C(=C/c1ccc(cc1)N(=O)=O)/C)O | 4.190553 |
1,294 | CC[C@]1(O)CC[C@@]2(C(=O)[C@H]1OC2=O)C | 5.73616 |
1,295 | C/N=C(\[C@H]1NNC[C@H]1Sc1ccccc1)/O | 5.583776 |
1,296 | O=C([C@@H]1CCNN1)Nc1ccc(cc1)F | 5.532075 |
1,297 | CCCCCC/C=C\1/CC(=O)C(=C1)C(C)(C)C | 4.579676 |
1,298 | CCCC1=C/C(=C/[Si](C)(C)C)/CC1=O | 4.590561 |
1,299 | CCCC1=C/C(=C/c2ccccc2)/CC1=O | 3.880344 |
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