idx int64 0 3.75M | smiles stringlengths 1 142 | homolumogap float64 0.38 47 ⌀ |
|---|---|---|
3,746,580 | OC(=O)CC[C@@H](C(=O)O)O | null |
3,746,581 | O=C(CCC(=O)O)/C=C/C=C(\C(=O)O)/O | null |
3,746,582 | CSCCC(=O)/C(=C\OP(=O)(O)O)/O | 4.264024 |
3,746,583 | OC[C@@H]1O[C@H](O)C[C@H]([C@@H]1O)O | 7.975657 |
3,746,584 | O=C1C(=O)OCC1(C)C | null |
3,746,585 | OCC(C(=O)C(=O)O)(C)C | null |
3,746,586 | OC[C@H]([C@H](CC(=O)C(=O)O)O)O | null |
3,746,587 | CC([C@@H]([C@@H](C(=O)O)O)C(=O)O)C | null |
3,746,588 | OC(=O)C[C@]1(Cl)C=CC(=O)O1 | null |
3,746,589 | OCCCl | null |
3,746,590 | ClCC=O | null |
3,746,591 | OC(=O)/C=C/C=C(C(=O)O)C(=O)O | null |
3,746,592 | OC[C@]([C@@H](COP(=O)(O)O)O)(O)C | 8.351174 |
3,746,593 | O=C/C=C/C=C(\C(=O)O)/N | 3.733402 |
3,746,594 | O=C[C@@H](C(=O)O)N | null |
3,746,595 | OC(=O)/C=C/C=C(\C(=O)O)/N | null |
3,746,596 | O=C1NC(=N[C@H]2[C@@H]1N=C([C@H](N2O)O)C(=O)C(=O)C)N | null |
3,746,597 | Nc1nc(=O)c2c([nH]1)N(O)[C@@H]([C@H](N2)[C@H]([C@H](CO)O)O)O | null |
3,746,598 | OC[C@@H]([C@@H]([C@@]1(O)[C@@H](O)N(O)[C@@H]2[C@@H](N1O)C(=O)NC(=N2)N)O)O | null |
3,746,599 | O=C/C=C/C(=C(/C(=O)O)\N)/C(=O)O | null |
3,746,600 | CC(=O)[C@@](C(=O)O)(O)C | null |
3,746,601 | CC[C@](C(=O)O)(C(=O)C)O | 5.991947 |
3,746,602 | OC(=O)CCc1cccc(c1O)O | 4.955193 |
3,746,603 | OC(=O)c1cccc(c1O)O | null |
3,746,604 | OC[C@@H]([C@@H](C(=O)C(=O)C(=O)O)O)O | null |
3,746,605 | OC(=O)[C@@H]1CC=CC(=N1)C(=O)O | null |
3,746,606 | O=C1CCCCCNC(=O)CCCCCN1 | null |
3,746,607 | O=C1CC[C@@]2([C@@H](C1)CC[C@@H]1[C@H]2CC[C@@]2([C@H]1CC[C@@H]2O)C)C | null |
3,746,608 | CCCCCC(=O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O | null |
3,746,609 | Clc1ccc(c(c1)Cl)Cl | null |
3,746,610 | Oc1cc(O)c(c(c1)O)O | null |
3,746,611 | ClCCCl | 8.179742 |
3,746,612 | O=CN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)C[C@@H]1CNc2c(N1)c(=O)nc([nH]2)N | 3.314347 |
3,746,613 | O[C@@H]1[C@H](OP(=O)(O)O)[C@H](O)[C@@H]([C@H]([C@H]1O)O)O | null |
3,746,614 | CC[C@@]([C@@H](C(=O)O)O)(O)C | null |
3,746,615 | CCn1cnc2c1ncnc2N | null |
3,746,616 | O=N(=O)c1ccc(c(c1)N(=O)=O)Cl | null |
3,746,617 | NCC(=O)COP(=O)(O)O | null |
3,746,618 | C[C@@H](CN)O | null |
3,746,619 | O[C@H]1C=CC=C([C@@H]1O)C(=O)O | null |
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