idx int64 0 3.75M | smiles stringlengths 1 142 | homolumogap float64 0.38 47 ⌀ |
|---|---|---|
400 | O/C(=N/C(C)(C)C)/C=C/c1c(C)nn(c1C)C | 4.680358 |
401 | N#C/C(=C\c1ccccc1F)/C(=C(C#N)C#N)N | 3.6817 |
402 | N#C/C(=C\c1ccc(cc1)C)/C(=C(C#N)C#N)N | 3.4885 |
403 | COc1cc(OC)c(cc1/C=C/[C](O)[NH])OC | 4.046333 |
404 | CCOc1cc(/C=C/C(=N)O)ccc1OC | 4.285793 |
405 | CCOc1cc(/C=C/C(=N)O)ccc1OCC | 4.258582 |
406 | O/C(=N/CCc1ccco1)/C=C/c1ccco1 | 4.008237 |
407 | C/C=C/C=C/C(=N\CCc1ccccn1)/O | 4.61233 |
408 | C/C=C/C=C/C(=N\c1cc(F)ccc1F)/O | 3.975583 |
409 | C/C=C/C=C/C(=N\[C@H](c1ccccn1)C)/O | 4.606887 |
410 | CN(C(=O)/C=C/c1c(C)nn(c1C)C)C | 4.810973 |
411 | CC/N=C(\C=C\c1ccc(cc1)C#N)/O | 4.166063 |
412 | CC/N=C(\C=C\c1c(C)nn(c1C)C)/O | 4.647705 |
413 | C/N=C(\C1=CC(=O)N=C2[C@@H]1C=CC=C2)/O | 3.964699 |
414 | C[C@@H](/C(=N\C)/O)/N=C(\C=C\c1ccccc1)/O | 3.804152 |
415 | O/C(=N/[C@@H]1CCNN1)/Cc1ccc(cc1)F | 5.142952 |
416 | O/C(=N/[C@H]1NNCC1)/CCc1ccccc1O | 4.810973 |
417 | O/C(=N/[C@@H]1CCNN1)/COCc1ccccc1 | 5.597382 |
418 | CCC1=C[C@H]2[C](S1)[N]C(=NC2=O)C1CC1 | 4.010958 |
419 | CCC1=C(C)S[C]2[C@H]1C(=O)N=C([N]2)C1CC1 | 3.84769 |
420 | O=C1[N]C(=NC2=C[CH]S[C@H]12)c1cnn(c1)C | 3.760613 |
421 | O=C1[N]C(=NC2=C[CH]S[C@H]12)c1cscc1 | 3.687143 |
422 | F[C@@H]1CC[C@@H]2[C@@H](C1)C(=N[C@@H](N2)C1=N[CH]N[N]1)O | 6.040927 |
423 | CCCC1=NC2=C(C(=O)[N]1)[CH][C@@H](C=C2)F | 3.344279 |
424 | OC1=N[C@@H](N[C@@H]2[C@H]1SC=C2)c1ccccn1 | 5.053154 |
425 | O=C1[N]C(=NC2=C[CH]S[C@H]12)c1cccs1 | 3.621835 |
426 | O/C(=N/CC[N]C1=CN=C[CH]N1)/[C@H]1NNCC1 | 4.1579 |
427 | C/N=C(\C1=C(C)[C@H]2[C](S1)[N]C(=NC2=O)C)/O | 3.891228 |
428 | C/N=C(\C=C\c1ccccc1Br)/O | 4.495321 |
429 | C/N=C(\C=C\c1ccc(c(c1)Cl)C)/O | 4.432735 |
430 | O/C(=N/C1CC1)/CO/N=C/c1ccc(cc1)F | 4.495321 |
431 | OC[C@@H]1CCCN1[C]([N]c1cccnc1)O | 5.333431 |
432 | CCCOCC1=NC2=C(C(=O)[N]1)[CH][C@@H](C=C2)F | 3.229991 |
433 | CSC1=NC2=C(C(=O)[N]1)[CH][C@@H](C=C2)F | 3.469452 |
434 | CCCOCC1=NC2=C[CH]S[C@@H]2C(=O)[N]1 | 3.744287 |
435 | CCC1=NC(=O)[C@@H]2[C]([N]1)SC(=C2CC)C | 3.858574 |
436 | CC/N=C(\[C@H]1C=CC(=NC1=O)C(F)(F)F)/O | 3.602787 |
437 | O/C(=N/Cc1ccncc1)/[C@@H]1CCCN=C1O | 6.209638 |
438 | OCCOC(=O)[C@@H]1N=NC(=O)c2c1cccc2 | 3.578297 |
439 | N[C@@H]1CN[C@@H]2[C@@H](C1)C(=NC(=O)N2C)O | 5.684458 |
440 | OC(=O)[C@@H]1NCC[C@H](C1)C(F)(F)F | 6.416445 |
441 | OC(=O)[C@@H]1CO[C@@H]2[C@H](N1)[C@H]2C(F)(F)F | 6.800125 |
442 | COC(=O)[C@@H]1N=NC(=O)c2c1c(on2)C1CC1 | 3.518432 |
443 | Cl[C@@H]1CC[C@H]2[C@H](C1)C(=O)[C]([CH]S2)C | 4.274909 |
444 | N1NNC(N1)c1cc2c(o1)cccc2 | 5.25724 |
445 | N[C@H]1NN[C@@H](C1)c1ccccc1C(F)(F)F | 4.941588 |
446 | S=C1N=NC(=O)c2n1ccc2 | 2.53338 |
447 | CCN[C@H]1C(=NC(=O)N([C@H]1N)CC)O | 5.864053 |
448 | COC(=O)[C@@H]1N=NC(=O)c2c1c(C)on2 | 3.534759 |
449 | Fc1ccc(cc1)/C=C/c1onc(c1N)C | 3.736123 |
450 | OC1=N[C@@H](NO1)c1ncccn1 | 5.439556 |
451 | C[C]1N=C([N]C(=O)[C@H]1CC(=O)O)N1CCCC1 | 4.438177 |
452 | OC(=O)CCc1c(O)nc2c(c1C)C(=O)N=N2 | 3.159242 |
453 | OC(=O)Cc1c(O)nc2c(c1C)C(=O)N=N2 | 3.156521 |
454 | C=C1NC2=C(C(=C1)C(=O)O)C(=O)N=N2 | 2.0082 |
455 | S=C1N=C(O)CCN1C1CC1 | 3.708912 |
456 | C=CC1=NC(=O)[C@H]2[C]([N]1)SC1=C2CCCC1 | 3.570134 |
457 | CN1C[C@H](C(=NC1=O)O)c1nc(cs1)C | 4.868117 |
458 | N/N=C(\CN1C(=O)N=C2[C@@H](C1=O)C=CC=C2)/O | 2.555149 |
459 | C/C(=N\[C@@H]1C[C@H](NN=C1O)c1ccccc1)/O | 4.821857 |
460 | CCN1C(=O)N=C2[C@@H](C1=C)C=C(C(=C2)C)C | 3.70347 |
461 | FC1=CC2=NC(=O)C=C([C@H]2C=C1)C(=O)O | 3.956535 |
462 | CCCN(CC1=NC2=C[CH]C=C[C@@H]2C(=O)[N]1)C | 2.98781 |
463 | C[C@H]1NN[C@@H](C1)/N=C(\Cc1ccc(cc1)C)/O | 5.71167 |
464 | C[C@H]1NN[C@@H](C1)/N=C(\c1ccc(c(c1)F)C)/O | 4.783761 |
465 | O=C1C=CN=C/C/1=N\C(=O)c1ccccn1 | 3.170126 |
466 | O=C(c1ccncc1)/N=C/1\C=NC=CC1=O | 3.031348 |
467 | O=C(/N=C/1\C=NC=CC1=O)C[C@H]1C=CCC1 | 2.672158 |
468 | CC/C=C(/C(=N\c1cccc(c1)SC)/O)\C | 4.840905 |
469 | CC/C=C(/C(=O)Nc1ccc(cc1)SC)\C | 4.468109 |
470 | CC/C=C(/C(=N\c1cccc(c1)C(=O)C)/O)\C | 4.538859 |
471 | COc1ccc(cc1)[C@H]1NCCC[C@H]1N(=O)=O | 4.348379 |
472 | CC1=Nc2sc(c(c2[C@H]2N1C(=O)N=N2)C)C | 3.265366 |
473 | O=C1C(=CC=C/C/1=C/1\[N][C]2[C@H](N1)C=CC=C2C)C | 2.285756 |
474 | OCCCN(C[C@@H]1CCC[N@@]2[C@@H]1CCCC2)C | 7.216459 |
475 | C=CCn1nc(c(c1)CN1C[C@H]2C[C@@H]1CC2)C | 5.657247 |
476 | O[C@@]1(CCC[N@@]2[C@@H]1CCCC2)CN1[CH]N=C[N]1 | 6.402839 |
477 | OC[C@H](C(C)C)Nc1ncnc2c1nc(o2)C | 5.25724 |
478 | N#Cc1ccc2c(c1)[nH]c(n2)[C@@H]1C[C@@H]2C[C@H]1C=C2 | 5.083087 |
479 | CC1=N/C(=C/2\[N][C]3[C@H](N2)C=CC=C3C)/C(=O)C=C1 | 2.549707 |
480 | CCCc1[nH]nc(c1)C(=O)NC[C@@H]1CCCO1 | 6.013716 |
481 | O=C1C=C/C(=C\2/[N][C]3[C@@H](N2)C=CC=C3C)/C=C1 | 2.443582 |
482 | C[C@@H](C(=N)O)NC(=O)c1cc([nH]n1)CCC | 5.515748 |
483 | C/C=C(/CN1C[C@@H]2[C@](C1)(CNC2)C(=O)O)\C | 6.21508 |
484 | CCCCN(C(=O)[C@H](N)C)Cc1cscc1 | 6.081745 |
485 | CN(C[C@@H]1CNN[C@@H]1c1ccc(cc1)F)C | 5.292614 |
486 | C=CC/N=C(\N1C[C@@H]2[C@](C1)(CNC2)C(=O)O)/O | 6.185148 |
487 | CN1CCN(CC1)[C@@H]1CC[N][C](N1)S | 6.176984 |
488 | C[C@@H](C(=O)O)O[C@@H]1CCCO[C@@H]1C=C | 6.718491 |
489 | CCCCC[C@H]([C@H]1C=CC(=O)O1)CC(=O)C | 5.798746 |
490 | CC(=O)C[C@@H](c1ccco1)[C@H]1C=CC(=O)O1 | 4.974241 |
491 | CCCCOC/C=C(/c1ccccc1)\C | 5.417787 |
492 | CC(/C(=C\COC(C)C)/Cc1ccccc1)C | 6.291272 |
493 | C/C(=C\COCCc1ccccc1)/C(C)(C)C | 6.326647 |
494 | CCOC/C=C(/Cc1ccccc1)\C | 6.419166 |
495 | CCO[C@@H]1ON=C([C@H]2[C@@H]1O2)C(F)(F)F | 5.932082 |
496 | CCO[C@@H]1ON=C([C@H]2[C@@H]1O2)C(=O)OCC | 5.287172 |
497 | CCCCCC[Ge](/C=C/C=C)(C)C | 5.295336 |
498 | CCCCCC[Si](/C=C/C=C)(C)C | 5.254518 |
499 | CCCCCCC(/C=C/C=C)(C)C | 5.488536 |
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