idx int64 0 3.75M | smiles stringlengths 1 142 | homolumogap float64 0.38 47 ⌀ |
|---|---|---|
500 | OC[C@@H]1CC[C@H](N1c1ccccc1)CN(=O)=O | 3.551086 |
501 | CCCC/C=C(/c1ccccc1C)\C=C | 5.366085 |
502 | CO[C@H]1CC(=NO[C@@H]1OC)c1ccccc1 | 5.137509 |
503 | C=CCC/N=C(\C=C\[C@@H](C(C)C)N)/O | 5.583776 |
504 | C=CCC[C@H](OC(=O)CC(=O)O)C | 6.598761 |
505 | CCOC(=O)[C@@H]([C@@H]1CCC=CC1=O)O | 5.104856 |
506 | CCOC(=O)[C@@H]([C@H]1Cc2c(C1=O)cccc2)O | 5.053154 |
507 | Cc1ccccc1/C(=C/c1ccccc1)/C(=C)C | 4.653147 |
508 | CCCC/C=C/C(=C/c1ccccc1)/C=C | 4.106198 |
509 | C=C/C(=C/c1ccccc1)/C=C/c1ccccc1 | 3.760613 |
510 | C=C/C(=C\c1ccccc1)/c1cccs1 | 4.002795 |
511 | C=C/C(=C\c1ccccc1)/c1ccc(cc1)OC | 4.378312 |
512 | C=C/C(=C\c1ccccc1)/c1ccccc1OC | 4.413687 |
513 | C=C/C(=C\c1ccccc1)/c1cccc(c1)C | 4.506205 |
514 | C/C(=C\C#N)/c1cc(C)ccc1C | 5.134788 |
515 | CCO[C@H]1ON=C(C[C@@H]1OC)c1ccccc1 | 5.077644 |
516 | N1NNC(N1)COc1cccc2c1nccc2 | 4.536138 |
517 | COC(=O)C(C(=O)OC)[C@@H]1CCCCCC=C1 | 6.038206 |
518 | CCOC(=O)[C@@H]([C@H]([C@H](O)C)C)N | 6.748423 |
519 | NNC(=N)COc1cccc2c1nccc2 | 4.468109 |
520 | O=C1C[C@]2(C=C[C@@](C1=C)(O2)C)C(C)C | 5.221865 |
521 | N#C[C@]1(C(C)C)[C@@H](C)Cc2c1cccc2 | 6.340253 |
522 | C=C[C@@H](c1ccc(cc1)Cl)CC=C | 6.084466 |
523 | CCC1(CC)[C@H](O)C/C/1=C\c1ccccc1 | 4.99601 |
524 | CC[C@H]1[C@H](O)C/C/1=C\c1ccccc1 | 5.069481 |
525 | C[C@H]1[C@H](O)C/C/1=C\c1ccccc1 | 5.069481 |
526 | O[C@@H]1C/C(=C/c2ccccc2)/[C@H]1c1ccccc1 | 5.023222 |
527 | Cc1cccc(c1)/C=C\1/C[C@H](C1(C)C)O | 5.333431 |
528 | O[C@@H]1C/C(=C/c2ccc(cc2)C)/C1(C)C | 5.178327 |
529 | O[C@@H]1C/C(=C\c2ccccc2)/C1(C)C | 5.058596 |
530 | O[C@@H]1C/C(=C\c2ccc(cc2)Cl)/C1(C)C | 4.903492 |
531 | CC([C@@H]1C/C/1=C\c1ccc(cc1)Cl)(O)C | 4.889886 |
532 | ClC[C@@H]([C@@H](c1ccccc1)N)C(=O)C | 5.981062 |
533 | C=C[C@@H](CC[C@@H]1COC(O1)(C)C)O | 6.873596 |
534 | C#C/C=C/C=C(C(C)(C)C)C(C)(C)C | 4.345658 |
535 | O=C/C=C/C=C/C=C(C(C)(C)C)C(C)(C)C | 3.559249 |
536 | O=C/C=C/C=C(C(C)(C)C)C(C)(C)C | 4.348379 |
537 | C=C/C(=C\c1ccccc1)/c1cscc1 | 4.209601 |
538 | CC[C@@H]1N=C(O)Cc2c1cc(OC)c(c2)OC | 5.681737 |
539 | COc1cc2CC(=N[C@H](c2cc1OC)C)O | 5.698064 |
540 | OC[C@@H]([Si](c1ccccc1)(C)C)/C=C/C | 5.959293 |
541 | CCSC(=O)/C=C(/CCc1ccccc1)\C | 5.126625 |
542 | C/C=C/1\[C@@H](COc2c1cc(Cl)cc2)C=C | 4.914376 |
543 | C=C[C@@H]1CC(C/C/1=C/C)(C(=O)OC)C(=O)OC | 6.144331 |
544 | CN([C@@H]1C[C@H](ON1c1ccccc1)C(=O)C)C | 4.794646 |
545 | C=CCO/C(=N\[C@H]1CCC[C@H]1/N=C(/O)\C)/O | 6.160658 |
546 | C=CCO/C(=N\[C@H]1CCC[C@H]1N)/O | 5.790583 |
547 | CCOC(=O)[C@@]1(CC=C)C[C@H]1c1ccccc1 | 6.043649 |
548 | FCCCSCC[C@@H](C(=O)O)N | 6.936182 |
549 | O=C1C=CC=C2C1=C1NN=C[C@H]1C(O2)(C)C | 3.126588 |
550 | SC[C@@H]([C@@H](C1SS1)O)O | 3.880344 |
551 | O=C1[C@@H]2CCC[C@H]1c1c(C2)cccn1 | 5.42595 |
552 | CCCCC/C=C/[C@H](CC=O)CC=C | 6.040927 |
553 | CCCCC[C@H](CC=O)CC=C | 6.14161 |
554 | CCCCO/C(=C\C(=O)OC)/C(=O)OC | 5.107577 |
555 | O=C[C@H]1[C@@H]([C@@H]1C)C(=O)OC(C)(C)C | 6.010995 |
556 | Br[C@@H]1[C@@H](O)C=C([C@H]2[C@@H]1O2)C | 6.057254 |
557 | C=C[C@H](CCNCC[C@H](C=C)O)O | 6.223244 |
558 | CO[C][CH][CH]c1ccc(cc1)Cl | 3.229991 |
559 | NC[C@H]([C@H]([C@H](C=C)O)O)O | 7.270882 |
560 | O=C1N=C(N)C2=NC(=O)N(C2=N1)C | 3.254482 |
561 | O=C1C[C@@H]([C@]2([C@@H]1C[C@@H](O)C(=C)CC2)C)C(C)C | 5.934803 |
562 | O[N][CH]c1ccc(cc1C#Cc1ccccc1)F | 4.046333 |
563 | CCCC1=C[C@@H]2C(=NC(=O)N=C2)O1 | 4.810973 |
564 | O=N(=O)C[C@H](c1ccccc1)[C@@H]1CCCN1 | 4.193274 |
565 | C[C@]1(O)CCO[C@H](C1)/C=C/c1ccccc1 | 5.069481 |
566 | COC(=O)[C@H]([C@@H](C(=O)O)O)OC(=O)C | 7.058633 |
567 | COC(=O)[C@H]([C@@H](C(=O)O)OC(=O)C)O | 7.004211 |
568 | O[C@H](C(C)C)CCC[C@H](C(C)C)O | 8.598798 |
569 | C/C=C/[C@@](Cc1ccccn1)(O)C | 6.059975 |
570 | OCC[C@H]1CC=C([C@@H](O1)CC)C | 7.102171 |
571 | CC([C@H](C/C=C/[C@H](C(C)C)O)O)C | 6.870875 |
572 | OC/C=C/C[C@H](CCc1ccccc1)O | 6.372906 |
573 | OCC/C=C/[C@H](CCc1ccccc1)O | 6.424608 |
574 | CCCC/C=C/C(C(=O)N(CC)CC)(F)F | 6.413723 |
575 | N#Cc1ccc(cc1)N/N=C/C(=O)O | 4.195996 |
576 | c1ccc(cc1)[C@@H]1[CH][N][N@]2[C@@H]1CCC2 | 5.412344 |
577 | CC[C@@H]1O[C@H](CC=C1C)/C(=C/[C@H](C(=O)O)C)/C | 6.288551 |
578 | N#C[C@@]12CCC[C@@H]2CC2=C(C1)CCCC2 | 6.759308 |
579 | O=C(OC(C)(C)C)/N=C/C(C)(C)C | 5.71167 |
580 | C[C@@H]1O[C@@H](CO1)/C=C/CO | 6.819173 |
581 | O=C1SC(=O)C/C/1=C/c1ccccc1 | 4.174226 |
582 | OCC#C[C@](/C=C/c1ccccc1)(O)C | 5.074923 |
583 | O[C@H]1CO[C@@H](C1)N1C[C@@H](C)C(=NC1=O)O | 5.828679 |
584 | CCC[C]([N][N][CH]CC(C)C)O | 5.649084 |
585 | C/C=C(/C(=O)c1ccc(cc1)OC)\C | 4.816415 |
586 | C[CH][N][N][C](c1cccc(c1)C=O)O | 4.27763 |
587 | OC1=NC=CC2=N[N][C@H]([C]12)c1cocc1 | 4.008237 |
588 | C[C@@H](C1CC1)Nc1nccc2c1c(C)[nH]n2 | 4.503484 |
589 | CCCCCCCCCOC[C@@H](CCO)O | 8.574307 |
590 | CC[C@@H](c1cccc(c1)Cl)C(=O)ON | 6.09535 |
591 | CC[C@@H](c1ccccc1C)C(=O)ON | 6.07086 |
592 | CC[C@@H](c1ccc(cc1)C)C(=O)ON | 6.122562 |
593 | CCOC(=O)[C@@H](c1ccccc1C#N)N | 5.09125 |
594 | CC[C@@H](c1ccc(cc1)C#N)C(=O)ON | 5.589218 |
595 | CC[C@@H](c1ccc(cc1)Cl)C(=O)ON | 6.005553 |
596 | CC[C@@H](c1ccc(cc1)F)C(=O)ON | 6.163379 |
597 | CC[C@@H](c1ccccc1F)C(=O)ON | 6.171542 |
598 | CCOC(=O)[C@@H](c1ccccc1C#N)O | 5.692622 |
599 | O=N(=O)[C@@H]1C=CN2C(=NC[C@@H]2O)O1 | 4.394639 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.