idx int64 0 3.75M | smiles stringlengths 1 142 | homolumogap float64 0.38 47 ⌀ |
|---|---|---|
1,400 | C=CC[C@H](C[C@H](CCCCC)O)OCOC | 7.425987 |
1,401 | COCO[C@H](C[C@@H]1CO1)CC=C | 7.333468 |
1,402 | C=CC[C@H]1[C@@H]2CC(=O)C[C@H](N1C(=O)OC)[C@H]2O | 6.062697 |
1,403 | COC(=O)N1[C@@H]2CC(=O)C[C@H]1[C@@H]1[C@H]2O1 | 6.345695 |
1,404 | ON1CCc2c([C@@H]1c1ccccc1)cccc2 | 5.953851 |
1,405 | O=C1CCC[C@@]23[C@@H](C1)C(C)(C)O[C@H]3CC(=O)O2 | 6.122562 |
1,406 | CCC[C@H]1[CH][C]=C2[C](O1)c1ccccc1[N]C2=O | 2.057181 |
1,407 | CC[C@H]1[CH][C]=C2[C](O1)c1ccccc1[N]C2=O | 2.05446 |
1,408 | C[C@H]1[CH][C]=C2[C](O1)c1ccccc1[N]C2=O | 2.03269 |
1,409 | O/N=C/C(c1ccc(c(c1)O)O)(C)C | 5.578334 |
1,410 | CCC[C@@H]1[C@H](O)[C@H](O)C(=O)C[C@]1(O)C(=O)O | 6.098071 |
1,411 | OCCc1ccc(cc1)O/C=C/C(=O)OCC | 5.298057 |
1,412 | OC[C@H]1O[C@@H]([C@H]([C@H]1O)O)C[C@@H](O)C | 7.733476 |
1,413 | F[C@H]1CN([C@@H](C1)C(=O)F)C(=O)OC(C)(C)C | 6.449098 |
1,414 | ClCC(=O)N1C[C@@H](C[C@H]1C(=O)F)F | 6.432771 |
1,415 | O=C1O[C@]2(C[C@@H]1N(C2)C(=O)O)C(C)(C)C | 6.69128 |
1,416 | OC1=NN[C@@H]2[C@H]1CCN(C2)Cc1ccccc1 | 5.232749 |
1,417 | CN[C@H](C(=O)O)CSC(=O)O | 6.941624 |
1,418 | C[C@@H](c1ccsc1C)N | 5.796025 |
1,419 | OC(=O)[C@H]1CNC[C@H]1c1ccc(cc1)C(=O)O | 4.933424 |
1,420 | CCc1cccc(c1)[C@@H]1CNC[C@@H]1C(=O)O | 5.836842 |
1,421 | C[C@@H](c1cccc(c1)C(=O)O)[C@H]1CNCCN1 | 4.484436 |
1,422 | C[C@@H](c1ccccc1C(=O)O)[C@H]1CNCCN1 | 4.481715 |
1,423 | C[C@@H](c1ccc(cc1)C(=O)O)[C@@H]1NCCNC1 | 4.571513 |
1,424 | CC(C1=C[C@@H](CC1)B1OC(C(O1)(C)C)(C)C)C | 6.873596 |
1,425 | O[C@@H]([C@@]1(C)CCC=C1)c1ccccc1 | 6.378349 |
1,426 | FC(/C=C/[C@H]1CC=CC(=O)O1)(F)F | 5.877659 |
1,427 | C/C=C/C=N/N(C(=O)c1ccccc1)C | 4.666753 |
1,428 | N#CC1=C(N(N[CH]1)C)[C]1C=C(C)C=CC1=O | 2.851753 |
1,429 | N#CC1=C(N(N[CH]1)C)[C]1C=CC=CC1=O | 2.911618 |
1,430 | N#Cc1cn(nc1c1cc(Cl)ccc1O)C | 4.563349 |
1,431 | N#Cc1cn(nc1c1cc(C)ccc1O)C | 4.590561 |
1,432 | N#Cc1cn(nc1c1ccccc1O)C | 4.737502 |
1,433 | NN/C=C/1\C(=O)Oc2c(C1=O)cccc2 | 4.639541 |
1,434 | SC1=N[C@H]([C@@H]2[C@@H](N1)OCCC2)c1ccco1 | 6.157936 |
1,435 | C/C=C/C=C/[C]([N][N][CH]c1ccccc1)O | 3.787825 |
1,436 | OC[C@@H]1C[C@H]([C@@H]([C@@H]1NCc1ccccc1)O)O | 6.174263 |
1,437 | CC(N(C(C)C)C[C@H]1O[C@@H]1C1CCCCC1)C | 7.542996 |
1,438 | CCC[C@H]1O[C@@H]1CN(C(C)C)C(C)C | 7.333468 |
1,439 | C1CCN(CC1)C[C@H]1O[C@@H]1C1CCCCC1 | 7.521227 |
1,440 | COC(=O)[C@H]([C@H](c1ccccc1)/N=C(/O)\C)F | 6.454541 |
1,441 | OC[C@H](C[C@H]([C@H]1OC(C)(C)OC[C@H]1C)C)C | 8.887238 |
1,442 | O=C[C@H]([C@@H](CCC=C(C)C)C)Cl | 5.077644 |
1,443 | O=C(C1CC1)CN1C=CC=C2N1C=CN2 | 3.523874 |
1,444 | OC/C=C(/C(=C=C)[Si](C)(C)C)\C | 5.921197 |
1,445 | O[C@H]1[C@@H](O)O[C@@H]([C@H]1O)Cc1ccccc1 | 6.519848 |
1,446 | OC1=N[C@@H](C(=O)O1)CCC(=O)OCC#C | 6.827337 |
1,447 | O=C/C=C(\c1c(Cl)cc(oc1=O)C)/Cl | 4.272187 |
1,448 | O=C1OCC[C@H]2[C@@H]1[C@H]2C(=O)c1ccccc1 | 5.058596 |
1,449 | C=CC[C@H](OC(=O)C=C)/C=C/C(F)(F)F | 5.687179 |
1,450 | C=CC[C@@H](/C=C/C(F)(F)F)O | 7.02598 |
1,451 | C[C@@H]1CC[C@H](C2=C(CC[C@@H]12)C)/C=C(/C(=N)O)\C | 5.526632 |
1,452 | N[C@@H]1CC[C@@](C1)(O)/N=C(\OC(C)(C)C)/O | 6.85999 |
1,453 | O=C1[N]C2=NC=C[CH][C@@H]2C=C1C(F)(F)F | 4.030006 |
1,454 | O[C@H]1CNC[C@H]1Cc1ccccc1 | 6.043649 |
1,455 | COc1ccccc1[C@@H]1CNC[C@@H]1O | 5.638199 |
1,456 | COc1cccc(c1)[C@@H]1CNC[C@@H]1O | 5.776977 |
1,457 | O[C@H]1CNC[C@H]1c1cccc(c1)Cl | 5.945688 |
1,458 | FC1=C[CH][C@H]2C(=C1)N=C([N]C2=O)C | 3.755171 |
1,459 | O[C@H]1[C@@H]2C[C@@H](C2(C)C)C[C@@]1(C)O | 8.005589 |
1,460 | O=C1CCC2=NC(=O)N=C([C@@H]2C1)C(F)(F)F | 4.58784 |
1,461 | COC(=O)[C@@H]1[CH]c2ccncc2[N]C1=O | 3.031348 |
1,462 | C=CCO/N=C(/c1ccc(cc1)N(=O)=O)\C | 4.046333 |
1,463 | NC[C@H](C/C=C/C(=N\CC(=O)O)/O)O | 5.118462 |
1,464 | NC[C@H](CCCC(=O)O)O | 7.45592 |
1,465 | [N][N][C](c1ccccc1)C(=O)OCC(C)C | 3.888507 |
1,466 | NC[C@H](CCC/C(=N\C[C](O)[NH])/O)O | 6.424608 |
1,467 | CCOC(=O)C/N=C(\CCC[C@@H](CN)O)/O | 6.451819 |
1,468 | CN(C(=O)CCC[C@@H](CN)O)CC(=O)O | 6.713049 |
1,469 | NC[C@H](CCC/C(=N\[C@H](C(=O)O)C)/O)O | 6.522569 |
1,470 | NC[C@H](C/C=C/C(=N\CCC(=O)O)/O)O | 4.957914 |
1,471 | NC[C@H](CCC/C(=N\CCCC(=O)O)/O)O | 6.133446 |
1,472 | NC[C@H](CCC/C(=N\CCC(=O)O)/O)O | 6.313041 |
1,473 | CN(/N=C(\CCC[C@@H](CN)O)/O)CC(=O)O | 5.820515 |
1,474 | C=CC[C@@]1(C)C(=N[C@@H](C1=O)CC(=O)O)O | 5.262682 |
1,475 | NC[C@H](CCC/C(=N\CC(=O)O)/O)O | 6.449098 |
1,476 | OC/C=C\1/C(=O)O[C@@H]([C@@H]1O)C=C(C)C | 5.763371 |
1,477 | COC(=O)[C@H]1CO[C@@H]2N1C(=O)CCC2 | 6.90625 |
1,478 | C[C@H]1CC(=CC/C/1=C/N1CCCC1)C | 5.847727 |
1,479 | CCC/C=C(/C(=O)C)\C=C\C(=O)OC | 4.740223 |
1,480 | C[C@H]([C@@H]([C@@H]([C@@]1(C)OC(=O)[C@@H]([C@H]1O)C)O)C)O | 7.1702 |
1,481 | CC[C@@]([C@@H]([C@@]1(C)OC(=O)[C@@H]([C@H]1O)C)O)(O)C | 7.317141 |
1,482 | CC[C@H]([C@@H]([C@@]1(C)OC(=O)[C@@H]([C@H]1O)C)O)C | 7.077681 |
1,483 | CO[C@@H]1C[C@@H](C)Oc2c1c(O)ccc2 | 5.717112 |
1,484 | O[C@@H]1CC(=O)c2c([C@@H]1O)cc1c(c2O)COC1 | 4.797367 |
1,485 | O[C@@H]([C@H](C[C@@H](O)C)O)COCc1ccccc1 | 6.375628 |
1,486 | O[C@@H]([C@H]([C@H]1O[C@@H]1C)O)COCc1ccccc1 | 6.530732 |
1,487 | S=C=Nc1ccccc1/C=C/C(=O)N(C)C | 4.310283 |
1,488 | O[C@H]1CC(=C[C@@H]([C@@H]1O)O)C(=O)c1ccccc1 | 4.982405 |
1,489 | CO/N=C\1/[C@H](C)CSC2=C1CNCC2 | 4.710291 |
1,490 | CO/N=C\1/CCSC2=C1CNCC2 | 4.674916 |
1,491 | OCC[C@H]([C@H](N(OC)C)O)[C@@H](CO)O | 7.877696 |
1,492 | OCC[C@H]([C@@H](N1CCOCC1)O)[C@@H](CO)O | 7.396054 |
1,493 | CC(OC(=O)[C@H]1OC(=O)C[C@H]1C(=O)O)C | 6.117119 |
1,494 | O/N=C\1/[C@H](C)CSC2=C1CNCC2 | 4.775598 |
1,495 | O/N=C/1\CCSC2=C1CNCC2 | 4.623214 |
1,496 | CCCOC(=O)[C@H]1OC(=O)C[C@H]1C(=O)O | 6.723933 |
1,497 | CCOC(=O)[C@H]1OC(=O)C[C@H]1C(=O)O | 6.97972 |
1,498 | COC(=O)[C@H]1OC(=O)C[C@H]1C(=O)O | 6.957951 |
1,499 | COC(=O)[C@H]1OC(=O)C[C@H]1C(=O)N(OC)C | 6.821894 |
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