idx int64 0 3.75M | smiles stringlengths 1 142 | homolumogap float64 0.38 47 ⌀ |
|---|---|---|
1,500 | C=C[C@@H](/C=C/C=C(C)C)C=O | 4.816415 |
1,501 | O=C1C=CC=C[C]1C1=C[C]2[C@@H](N1)[C]([N]O2)C | 3.05856 |
1,502 | CO[C@@H]1C=c2c(ncnc2=CC1=O)NC(C)C | 3.115704 |
1,503 | CC(O/N=C/c1ccc(cc1)N)C | 4.527974 |
1,504 | C/C=N/N/C=C/1\C=CC=CC1=O | 3.278972 |
1,505 | CCOC[N]C1=N[N+]([O-])c2c(N1O)cccc2 | 3.643604 |
1,506 | C[C@H]1CNC[C@@H](C1)/N=C(/Oc1ccccc1)\O | 5.793304 |
1,507 | C[C@H]1CNC[C@@H](C1)/N=C(/O)\C | 6.296715 |
1,508 | OC(=O)/C=C/C(=O)[C@@H](C(=O)O)C | 4.819136 |
1,509 | COC[C@@H](/N=C(\C=C\c1ccc(cc1)C)/O)C | 4.410966 |
1,510 | CC[C@H](/N=C(\C=C\c1cccc(c1)OC)/O)C | 4.345658 |
1,511 | N#CCN1[C@H]2CCCC[C@@H]2C(=O)N(C1=O)C | 6.658626 |
1,512 | OC(=O)/C=C/c1cnc(nc1)[C@@H]1CCCO1 | 4.359264 |
1,513 | CC[C@H](Nc1ncc(cn1)/C=C/C(=O)O)C | 4.187832 |
1,514 | CC[C@H](Sc1ncc(cn1)/C=C/C(=O)O)C | 4.010958 |
1,515 | COC(=O)[N]C1=CN([N]O1)C(C)C | 4.125246 |
1,516 | CC(N1[N]OC(=C1)[N]C(=O)C(F)(F)F)C | 4.152457 |
1,517 | CN(N1[N]OC(=C1)[N]C(=O)C(C)(C)C)C | 3.948372 |
1,518 | CCOC(=O)C(=O)[N]C1=CN([N]O1)C | 4.043612 |
1,519 | CCCCN1[N]OC(=C1)[N]C(=O)C | 4.081708 |
1,520 | CN(/C=C/c1cccnc1)C | 4.585118 |
1,521 | C/C=C/c1cc2N(C)C(=O)c3c2c(c1O)ccc3 | 3.450404 |
1,522 | CCO/C=N/c1[nH]c(cc1C#N)C | 4.574234 |
1,523 | O=C/C=C\1/C=C(C)CC(C1)(C)C | 4.44634 |
1,524 | COC(=O)C1(C)COC(OC1)(C)C | 7.306257 |
1,525 | COC(C(=O)O[C@@H](CC=C)C)OC | 6.933461 |
1,526 | O=C1[C@H](O)C[C@H](N1C)c1cncc(c1)C(=O)O | 5.012337 |
1,527 | OC[C@H]1O[C@@](O)(CF)[C@@H]([C@@H]([C@@H]1O)O)O | 8.070897 |
1,528 | CN1C(=NC2=NC(=O)N([C@H]2C1=O)C)O | 4.696685 |
1,529 | OC(=O)[C@]1(C)CO[C@@H](OC1)C(C)(C)C | 7.494015 |
1,530 | [NH]C1=NC2=N[CH]C(=N[C@H]2C(=N1)O)[C@H]([C@@H](O)C)O | 3.635441 |
1,531 | N[C@@H]1CC(C)(C)N(C([C@@H]1C(=O)O)(C)C)O | 6.446377 |
1,532 | ClCC[C@@H]1[CH]N=C(N=C1O)[NH] | 5.295336 |
1,533 | N#C/C(=C(/CC(=N)O)\N)/C(=O)O | 5.064039 |
1,534 | CN(/N=C/c1nccs1)C | 4.217765 |
1,535 | N[C@H]1N=NC(=N1)c1nc2c([nH]1)cccc2 | 3.692585 |
1,536 | OC(=O)[C@@H]1NOC(=O)[C@@H]2[C@@H]1CCCC2 | 6.854548 |
1,537 | CCOC(=O)[C@H]1CC(=NC(=O)N1C)O | 5.687179 |
1,538 | OC1=NC(=O)/C(=C(/N)\C)/C1 | 5.110298 |
1,539 | O/N=C\1/CC(=O)C[C@@H](C1)c1ccccc1 | 5.649084 |
1,540 | N[N][C]([C@H]1N[C@@H](CC(=O)C1)[C]([N]N)O)O | 4.680358 |
1,541 | CO[C@@H]1C=CC=C2C1=NC(=CC2=O)N | 2.895291 |
1,542 | NC1=Nc2c(C(=O)[CH]1)cccc2[CH2] | 2.359227 |
1,543 | OC(=O)[C@@H]1C=C(C(=O)O)C(=N)N=C1O | 4.783761 |
1,544 | O=C1C=C(C)[C@@H]2C(=N1)C(=CC(=O)C2=O)Cl | 3.673537 |
1,545 | Oc1cc(C)c2c(n1)[C@H](Cl)C=C(C2=O)O | 4.370148 |
1,546 | C[C]1N=C(C)[N]C(=O)[C@H]1Cc1ccc(cc1)F | 4.266745 |
1,547 | c1ccc(cc1)[CH][N][N][CH]c1ccco1 | 3.825921 |
1,548 | C[C@H]1N=C(S)N=C([C@@H]1N)S | 4.824579 |
1,549 | C[C@H]1N=C(S)N=C([C@@H]1C)S | 4.94703 |
1,550 | CC1=NC(=C(C(=O)[N]1)[C]1CC1)C1CC1 | 3.610951 |
1,551 | ONC(=N)c1cc(F)c(cc1F)C | 4.585118 |
1,552 | N#C/C(=C/c1cnc[nH]1)/c1nc2c([nH]1)cccc2 | 3.551086 |
1,553 | COc1cccc(c1C=C)[C@@H]([C@@H](C=C)O)O | 5.015058 |
1,554 | ClC(C(=O)O[C@H]1CCC[C@H]([C@H]1O)C)Cl | 6.176984 |
1,555 | Cc1ccc(cc1)[C@@H](c1ccc(cc1)C(=O)C)O | 5.132067 |
1,556 | O=C1CC=C[C@@H]2N1CC[C@@H]2C(=O)N1CCCC1 | 6.386512 |
1,557 | COc1ccc2c(n1)C[C@@H]1C2=C[C@H]([C@@H](C1)C)O | 4.78104 |
1,558 | O=C[C@]1(C)[C@H](C)CC=C2[C@H]1CCCC2(C)C | 5.787862 |
1,559 | CC(=O)O[C@@H]1CC=C[C@@H]2[C@@H]1OC(O2)(C)C | 6.900807 |
1,560 | OCC#C/C(=N\OCC=C)/c1ccccc1 | 4.489879 |
1,561 | CON(C(=O)[C@@H]1CC=C[C@@H]1N)C | 6.378349 |
1,562 | CC[C@H]1OC(=O)[C@](C1)(C(=O)C)c1cccs1 | 5.417787 |
1,563 | CO[C@@H]1CC(=O)C=C[C@@H]1C(O)(C)C | 5.151115 |
1,564 | COC1=CC(=O)CC[C@H]1C(=O)N1CCOC1=O | 5.259961 |
1,565 | ClCCO/C=C/C1=CCCc2c1cccc2 | 4.723896 |
1,566 | C/C=C/CO/C=C/C1=CCCCC1 | 5.123904 |
1,567 | C=CC1=C[C@@H]([C@@H](CC1)C(O)(C)C)O | 5.322547 |
1,568 | COC1=CC(=O)CC[C@H]1C(O)(C)C | 5.317105 |
1,569 | CC[C@@H]1CCC[C@]([C@@H]2[C@H]1[C@@H](C)C=C2)(C)CO | 7.012374 |
1,570 | c1ccc(cc1)CO[C@@H]1CC[C@H]2O[C@@H]1CO2 | 6.451819 |
1,571 | CC([C@@H]1CCC[C@]([C@@H]2[C@H]1[C@@H](C)C=C2)(C)O)C | 7.02598 |
1,572 | C=CCS[C@H]1CCc2c1cccc2 | 5.488536 |
1,573 | O=Cc1cc(C)c(c(c1OC)C=O)F | 4.70757 |
1,574 | O=Cc1c(OC)ccc(c1F)C | 4.770156 |
1,575 | COc1cc(C=O)c(cc1C=O)F | 3.981026 |
1,576 | COc1cc(C=O)c(c(c1)C=O)F | 4.247697 |
1,577 | COCC1=C[C@@]1(C(=O)O)c1ccccc1 | 5.572892 |
1,578 | OC[C@@]1(C=C1COC)c1ccccc1 | 6.198754 |
1,579 | OC[C@]1(C(=C)[C@H]1CC=C)c1ccccc1 | 6.293993 |
1,580 | CCOC(=O)/C=C/Sc1ncccn1 | 4.664031 |
1,581 | COC(=O)/C=C/Sc1ccccc1C(C)C | 5.04227 |
1,582 | C1CCC(CC1)/C=C/Sc1cccs1 | 5.11574 |
1,583 | C1CCC(CC1)/C=C/Sc1ccccn1 | 4.710291 |
1,584 | C1CCC(CC1)/C=C/Sc1ncccn1 | 4.468109 |
1,585 | O=Cc1c(OC)ccc(c1F)C=O | 4.729339 |
1,586 | ClC(C(=O)O[C@H]1CC=CC[C@@H]1O)Cl | 5.88038 |
1,587 | Oc1ccc2c(c1)C1=CC=NC(=O)[C@H]1N2 | 2.993252 |
1,588 | CC[C@@H]([C@@H]1CO1)OCc1ccc(cc1)OC | 5.8314 |
1,589 | OC[C@]1(C(=C)[C@H]1CC)c1ccccc1 | 6.326647 |
1,590 | OC[C@]1(C(=C)[C@H]1C)c1ccccc1 | 6.299436 |
1,591 | C/C=C\1/C[C@@]1(CO)c1ccccc1C | 6.223244 |
1,592 | OC[C@]1(C/C/1=C/C)c1ccc(cc1)F | 6.049091 |
1,593 | C/C=C\1/C[C@@]1(CO)c1ccc(cc1)OC | 5.738881 |
1,594 | OC[C@]1(C/C/1=C/CC=C)c1ccccc1 | 6.182427 |
1,595 | OC[C@]1(C/C/1=C/CC)c1ccccc1 | 6.315762 |
1,596 | OC[C@]1(C/C/1=C/C)c1ccccc1 | 6.315762 |
1,597 | CCOC(=O)[C@@H]1[C@@H]2C[C@H]([C@@H]1C(=O)O)[C@@H]([C@H]2C)C | 7.208296 |
1,598 | C[C@@H]([C@H](OC(=O)C(Cl)Cl)C)O | 6.187869 |
1,599 | CC(C(=O)O[C@H]1CC=CC[C@@H]1O)C | 7.178363 |
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