idx int64 0 3.75M | smiles stringlengths 1 142 | homolumogap float64 0.38 47 ⌀ |
|---|---|---|
1,300 | CCCCCC/C=C\1/CC(=O)C(=C1C)C | 4.606887 |
1,301 | O=C1CCC[C@@]2([C@H]1CC=CCC2)C | 5.858611 |
1,302 | C=CC[C@@H]1C(=O)CCC[C@]1(C)CC/C=C/C | 5.978341 |
1,303 | O=C1CC[C@@]2([C@@]([C@@H]1C)(O)COC2=O)C | 6.157936 |
1,304 | O=C([C@@H]1CCNN1)Nc1ccc(cc1)C | 5.507584 |
1,305 | CC1=C[C@@H]2C(=O)[C@H]1[C@H]1[C@H]2C(=CC1=O)C | 4.985126 |
1,306 | C[Si]([C@]12C[C@H]3C[C@@H](C2)C2([C@@H](C1)C3)[N][N]2)(C)C | 4.881722 |
1,307 | COc1cc(c(cc1OC)OC)C(=O)[C@@H](O)C | 4.593282 |
1,308 | CC([C@@H]1CCC(=C2[C@@H]1[C@H](O)C(=CC2=O)C)C)C | 4.721175 |
1,309 | F[C@]12C[C@H]3C[C@@H](C2)C2([C@@H](C1)C3)[N][N]2 | 5.162 |
1,310 | Fc1ccc2c(c1)[C@H](NO2)CS(=O)(=O)N | 5.453162 |
1,311 | Oc1cccc(c1)[C@@H](OS([O])([O])C)C | 5.796025 |
1,312 | C[C@@H](c1cccc(c1)OS([O])([O])C)O | 6.33481 |
1,313 | NC[C@@]1(CC(=O)O)C[C@@H]2[C@@H]1C[C@H]1[C@@H]2C1 | 7.390612 |
1,314 | NC[C@]1(CC(=O)O)C[C@@H]2[C@@H]1[C@@H]1C[C@@]1(C2)CC | 7.336189 |
1,315 | NC[C@@]1(CC(=O)O)C[C@H]2[C@H]1[C@H]1C[C@H]1C2 | 7.336189 |
1,316 | CO/C(=C/N=C(\c1ccccn1)/O)/C(=O)C | 3.406865 |
1,317 | CCC[C@@H](C[C@@H]1C[C@@H](C)CC(=O)O1)O | 6.908971 |
1,318 | C[C@H](CC(=O)CCCC(=C)C)O | 6.206917 |
1,319 | CC(CC/C=C/c1ccc(cc1)C(=O)C)C | 4.419129 |
1,320 | CS[C]([CH]N(=O)=O)Nc1ccc(cc1)O | 3.885786 |
1,321 | CO[C@H]1C(=O)N2[C@@H]1[C@H]1CO[C@@](C2)(O1)C | 6.642299 |
1,322 | C=CC([C@H]1OC[C@]2(O[C@H]1CO2)C)(C)C | 7.140267 |
1,323 | C[C@@]12CCC=C1CCCC12OCCO1 | 6.849106 |
1,324 | COC(=O)c1ccc(cn1)[C@H]1O[C@@H]1C | 5.415066 |
1,325 | C=CC([C@H]([C@@H]1COC(O1)(C)C)OCC#C)(C)C | 7.393333 |
1,326 | F/C(=C/c1ccccc1)/C[Si](C)(C)C | 5.246355 |
1,327 | C[C@H](CN(=O)=O)/C=C/c1ccc(cc1)Cl | 4.42185 |
1,328 | O[C@H]1[C@@H]2CC[C@@](N2)([C@H]([C@H]1F)O)O | 7.390612 |
1,329 | O=C1[C@H]2CCC[N@]2C(N1c1ccccc1)(C)C | 5.583776 |
1,330 | N#Cc1ccc(cc1)N[C@@H]1NNCC(=N1)O | 5.088529 |
1,331 | N#C/C(=C\N(C)C)/C(=O)CC(C)C | 4.960635 |
1,332 | COC(=O)C[C@H](/C(=N\CC#C)/O)N | 6.103514 |
1,333 | C=C=C([C@@H]1CCCN1C(=O)OC(C)(C)C)C | 6.900807 |
1,334 | C=CC([C@@H]1CCCN1C(=O)OC(C)(C)C)(C)C | 6.887202 |
1,335 | CC(=CC[C@@H]1CCCN1C(=O)OC(C)(C)C)C | 6.843663 |
1,336 | OP(OC[C@@H]1COC(O1)(C)C)O | 7.507621 |
1,337 | CCC(=C)[C@H]1N=C(O[C@@H]1C(C)C)O | 6.751145 |
1,338 | CC([C@H]1OC(=O)N2[C@@H]1C2=C)C | 6.93074 |
1,339 | C=CC[C@@H]1O[C@@H]([C@H](O1)C)C | 7.259998 |
1,340 | OC(=N)O[C@@H]1CC[C@]23[C@@H]1C(=O)C[C@@](O3)(C=C2)C | 6.087187 |
1,341 | C=CC(=C)[C@H]1N=C(O[C@@H]1C(C)C)O | 5.40146 |
1,342 | CC([C@H]1OC(=N[C@@H]1C(=C)c1ccccc1)O)C | 5.510305 |
1,343 | CCCCC(=C)[C@H]1N=C(O[C@@H]1C(C)C)O | 7.02598 |
1,344 | OC1=N[C@@H]([C@H](O1)C(C)C)C(=C)C(C)C | 7.175642 |
1,345 | O[C@H]1C=C[C@@H](C1)c1ccccc1F | 6.128004 |
1,346 | CSc1ccc(cc1)[C@H]1C=C[C@@H](C1)O | 5.417787 |
1,347 | COc1ccc(cc1C)[C@H]1C=C[C@@H](C1)O | 5.692622 |
1,348 | COc1cc(F)cc(c1)[C@@H]1C=C[C@@H](C1)O | 5.972899 |
1,349 | O[C@H]1C=C[C@@H](C1)c1ccc(c(c1)C)F | 6.032764 |
1,350 | O[C@H]1C=C[C@@H](C1)c1cccc(c1)Br | 6.114398 |
1,351 | O[C@H]1C=C[C@@H](C1)c1cccc(c1)C | 6.272224 |
1,352 | COc1cccc(c1)[C@H]1C=C[C@@H](C1)O | 5.874938 |
1,353 | O[C@@H]1CC=C[C@@H]1c1ccccc1F | 6.21508 |
1,354 | OCCc1ccccc1C[C@H](C(C)C)N | 6.081745 |
1,355 | CCCCC[C@@H]([C@@H](CO)O)OCC#C | 7.366122 |
1,356 | O=C1O[C@@H]([C@@H]2N1C2=C)CCc1ccc(o1)C | 5.80691 |
1,357 | O=C1O[C@@H]([C@@H]2N1C2=C)Cc1ccccc1 | 6.432771 |
1,358 | CCC[C@H]1C[C@@H]2N(O1)C(=O)CCC2 | 6.639578 |
1,359 | CSc1ccc(cc1)[C@H]1C=CC[C@H]1O | 5.431392 |
1,360 | COc1ccc(cc1C)[C@H]1C=CC[C@H]1O | 5.774256 |
1,361 | COc1cc(cc(c1)F)[C@H]1C=CC[C@H]1O | 5.964736 |
1,362 | O[C@@H]1CC=C[C@@H]1c1ccc(c(c1)C)F | 6.11984 |
1,363 | O[C@@H]1CC=C[C@@H]1c1cccc(c1)Br | 6.179706 |
1,364 | CCOC(=O)O[C@H]1C=C[C@@H](C1)c1cscc1 | 5.948409 |
1,365 | CCOCOC/C=C/c1ccccc1 | 5.096692 |
1,366 | CC[C@@H]([C@@H](c1ccc(o1)N(=O)=O)O)C=C | 4.563349 |
1,367 | C=C[C@H]([C@@H](c1ccc(s1)N(=O)=O)O)C | 4.484436 |
1,368 | C=C[C@H]([C@@H](c1ccc(o1)N(=O)=O)O)C | 4.536138 |
1,369 | CCOC(=O)O[C@@H]1CC=C[C@@H]1c1cscc1 | 6.032764 |
1,370 | OCCC[C@H](Cc1ccccc1CCO)N | 6.318484 |
1,371 | OCCCC[C@H](Cc1ccccc1CO)N | 6.032764 |
1,372 | OCCC[C@H](Cc1ccccc1CO)N | 6.231407 |
1,373 | C/C=C/[C@H]1Oc2c([C@H]1C)cc(cc2)C(=O)OC | 5.134788 |
1,374 | CC(=O)/C=C/1\CCCC\C1=C/C(=O)C | 4.353822 |
1,375 | CCC/C=C/[C@H](C(C=O)(C)C)CN(=O)=O | 5.240913 |
1,376 | C[C@@H](c1ccccc1)N([CH]C(F)(F)F)[O] | 5.159279 |
1,377 | O[C@H]1[C@@H]2O[C@@H]2C2=C([C@H]1O)C(=O)CC(O2)(C)C | 5.001453 |
1,378 | O[C@H]1[C@H](O)C2=C([C@@H]3[C@H]1O3)C(=O)CC(O2)(C)C | 5.083087 |
1,379 | [O]N(C1CCCCC1)[CH]C(F)(F)F | 5.175605 |
1,380 | C/N=C(\[C@@H]1CO[C@@H](N1C(=O)C)C(F)(F)F)/O | 6.674953 |
1,381 | COC(=O)[C@@H]1CO[C@@H](N1C(=O)C)C(F)(F)F | 6.808289 |
1,382 | C/N=C(\[C@@H]1CO[C@@H](N1)C(F)(F)F)/O | 6.88448 |
1,383 | OC(=O)[C@@H]1CO[C@@H](N1)C(F)(F)F | 7.43415 |
1,384 | CCC[C@@H](C[C@@H]1CCCC(=N1)O)O | 6.685837 |
1,385 | C/C=C/[C@@H]1C[C@H]2N(O1)C(=O)CC=C2 | 6.296715 |
1,386 | COC(=O)[C@@H]1CS[C@@H](N1)C(F)(F)F | 5.874938 |
1,387 | COC(=O)[C@@H]1CO[C@@](N1)(C)C(F)(F)F | 6.838221 |
1,388 | COC(=O)[C@@H]1CO[C@@H](N1)C(F)(F)F | 6.571549 |
1,389 | CO[C@@H]1C(=O)C=C(N=C1C1CC1)C1CC1 | 4.138852 |
1,390 | O=C/C=C(\C=C\N=C(/c1ccccc1)\O)/C | 3.747008 |
1,391 | O=C/C=C/C=C/N=C(\c1cccn1C)/O | 3.654489 |
1,392 | COc1ccc2c(c1)C[C@@H]1C[C@H]2CC(=O)O1 | 5.673574 |
1,393 | C/C=C/[C@@H]1Oc2c([C@@H]1C)cccc2 | 5.676295 |
1,394 | CCCCC[CH]/C=C\1/[N][C@@H]1C(=O)OC | 5.542959 |
1,395 | CO/C(=C(\c1cccs1)/N=C(/O)\C)/C(=O)C | 3.885786 |
1,396 | CO/C(=C(/N=C(\c1ccccn1)/O)\C)/C(=O)C | 3.668095 |
1,397 | COc1ccc(cc1)/C(=N\C=C\C=C\C=O)/O | 3.589182 |
1,398 | C=CC[C@@H]([C@H](c1ccc(c(c1)OC)C)C)O | 5.866775 |
1,399 | COC(=O)CCC/C=C/CC(OC)OC | 6.827337 |
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