index
int64 0
249k
| smiles
stringlengths 10
110
| selfies
stringlengths 32
404
| logP
float64 -6.88
8.25
| qed
float64 0.11
0.95
| SAS
float64 1.13
7.29
|
|---|---|---|---|---|---|
400 | CNC(=O)[C@H](C)CN(C)Cc1cc(=O)n2cccc(C)c2[nH+]1
| [C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=NH1+1][Ring1][N] | 0.23592 | 0.880917 | 4.069782 |
401 | COCCNC(=O)/C(C#N)=C/c1cccc(O)c1
| [C][O][C][C][N][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | 1.06178 | 0.468379 | 2.213129 |
402 | CNC(=O)CN1c2ccccc2C(=O)N(C)[C@H]1c1ccccc1O
| [C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | 1.729 | 0.908245 | 2.856964 |
403 | CC(=O)N[C@H](C)C(=O)Nc1ccc(Sc2nncs2)c(Cl)c1
| [C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][C][=N][N][=C][S][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][=N] | 2.8058 | 0.854635 | 2.884518 |
404 | CC[n+]1c(N)n(CCOc2ccc(Cl)cc2Cl)c2ccccc21
| [C][C][N+1][=C][Branch1][C][N][N][Branch1][S][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | 3.9167 | 0.68485 | 2.426998 |
405 | COC(=O)CCCc1nnc(NC(=O)N2CCC[C@@H]3CCC[C@@H]32)s1
| [C][O][C][=Branch1][C][=O][C][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][=Branch2][S][Ring1][P] | 2.8302 | 0.818184 | 3.164711 |
406 | O=C(N[C@H]1CCCC[C@H]1OC1CCCC1)c1ccc([N+](=O)[O-])cc1
| [O][=C][Branch2][Ring1][C][N][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][O][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2] | 3.595 | 0.643166 | 2.913305 |
407 | O=C(CCOc1ccccc1)NNC(=O)CC1(O)CCCC1
| [O][=C][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1] | 1.2981 | 0.699162 | 2.236205 |
408 | C=CCN(CC(=O)[O-])C(=O)[C@@H](C[NH3+])C(C)C
| [C][=C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][NH3+1][C][Branch1][C][C][C] | -1.735 | 0.557082 | 4.421407 |
409 | O=C(CCn1ccccc1=O)NCC1(c2ccccc2)CC1
| [O][=C][Branch1][N][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2] | 2.0864 | 0.890856 | 2.168978 |
410 | COc1cc(C)c([C@@H](C)NC(=O)CSC2CCCC2)cc1OC
| [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][O][C] | 3.86522 | 0.794186 | 2.677683 |
411 | C=CCNC(=O)Nc1ccc(F)c(NC(=O)OC)c1
| [C][=C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][=C][Ring1][N] | 2.3115 | 0.73337 | 2.072318 |
412 | Oc1ccccc1/C=[NH+]/CCC/[NH+]=C/c1ccccc1O
| [O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=NH1+1][/C][C][C][/NH1+1][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O] | -0.8129 | 0.433054 | 3.975632 |
413 | Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1C
| [C][N][C][=C][C][=C][Ring1][Branch1][C][C][=N][N][=C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][Ring2][Ring1][Ring2][C] | 2.2464 | 0.641868 | 2.483755 |
414 | C[C@@H](C#N)CNC(=O)c1cccc(Oc2cccc(C(F)(F)F)c2)c1
| [C][C@@H1][Branch1][Ring1][C][#N][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring1][P] | 4.38718 | 0.834726 | 2.572247 |
415 | Cc1oc(-c2ccccc2)nc1CCNC(=O)c1ccc([S@@](C)=O)cc1
| [C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][S@@][Branch1][C][C][=O][C][=C][Ring1][=Branch2] | 3.35992 | 0.710419 | 2.673271 |
416 | CCc1noc(C)c1C[NH+](C[C@@H]1CCCCO1)C(C)C
| [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][NH1+1][Branch1][#Branch2][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][Branch1][C][C][C] | 1.90782 | 0.870827 | 4.340261 |
417 | Cc1ccccc1Oc1cc(Br)ccc1C[NH3+]
| [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][NH3+1] | 3.29172 | 0.910068 | 2.534873 |
418 | CCc1cccc(CC)c1NC(=O)NC1CC1
| [C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | 3.0953 | 0.812279 | 1.896859 |
419 | CC[NH+]1CCN(C2(CNC(=O)c3ccccc3Br)CCCCC2)CC1
| [C][C][NH1+1][C][C][N][Branch2][Ring1][#Branch2][C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C][C][C][C][Ring1][P][C][C][Ring2][Ring1][#Branch1] | 2.1022 | 0.785011 | 3.420207 |
420 | CCCCn1nc(C)c(C[NH2+]C[C@@H](C)O)c1Cl
| [C][C][C][C][N][N][=C][Branch1][C][C][C][Branch1][=Branch2][C][NH2+1][C][C@@H1][Branch1][C][C][O][=C][Ring1][N][Cl] | 1.08922 | 0.781437 | 4.04517 |
421 | C/C=C/C=C/C(=O)N1C[C@@H](C(=O)OC)[C@@H](C)C1
| [C][/C][=C][/C][=C][/C][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][C][C][Ring1][#Branch2] | 1.3862 | 0.427605 | 3.575394 |
422 | COc1cccc(OC)c1OC1CC[NH+](Cc2ccc([C@H]3C[C@@H]3C)o2)CC1
| [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][C][NH1+1][Branch1][P][C][C][=C][C][=C][Branch1][#Branch1][C@H1][C][C@@H1][Ring1][Ring1][C][O][Ring1][=Branch2][C][C][Ring1][S] | 3.0465 | 0.802223 | 4.169448 |
423 | COC(=O)c1cc(CSc2nnc(-c3cccnc3)n2-c2ccccc2F)oc1C
| [C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][=N][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][C][=Ring2][Ring1][=Branch2][C] | 4.44872 | 0.319586 | 2.452883 |
424 | CCOc1ccc2cc(C(=O)NCc3ccccc3)c(=[NH2+])oc2c1
| [C][C][O][C][=C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=NH2+1][O][C][Ring1][P][=C][Ring2][Ring1][Branch1] | 1.4213 | 0.753079 | 2.426361 |
425 | O[C@H]1CCN(c2ccnc(N3CCc4[nH]c5ccc(Cl)cc5c4C3)n2)C1
| [O][C@H1][C][C][N][Branch2][Ring2][Ring1][C][=C][C][=N][C][Branch2][Ring1][#Branch1][N][C][C][C][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][Ring1][=C][=N][Ring2][Ring1][Ring2][C][Ring2][Ring1][=Branch2] | 2.745 | 0.722794 | 3.067753 |
426 | O=S(=O)(NC[C@H](O)c1ccc(C(F)(F)F)cc1)c1cc(F)ccc1F
| [O][=S][=Branch1][C][=O][Branch2][Ring1][=Branch2][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | 2.9955 | 0.774917 | 2.628768 |
427 | O=C(CSc1ccc2c(c1)OCCCO2)NC(=O)c1cccs1
| [O][=C][Branch2][Ring1][Ring2][C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | 2.9581 | 0.85182 | 2.29394 |
428 | C[NH+](C)CCSc1ccc(NC(=O)C2CC2)nn1
| [C][NH1+1][Branch1][C][C][C][C][S][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][=N][Ring1][N] | 0.0617 | 0.735517 | 3.444107 |
429 | Cc1ccc(C)c(NC(=S)NCCc2cccs2)c1
| [C][C][=C][C][=C][Branch1][C][C][C][Branch1][S][N][C][=Branch1][C][=S][N][C][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][C] | 3.89404 | 0.80797 | 1.971841 |
430 | CNc1ncc(F)c(-c2cccc(Cl)c2)n1
| [C][N][C][=N][C][=C][Branch1][C][F][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring1][=C] | 2.9778 | 0.864087 | 2.145998 |
431 | Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(CC#N)cc3)n2N)cc1
| [C][C][=C][C][=C][Branch2][Ring1][P][C][=N][N][=C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2][N][Ring2][Ring1][Ring1][N][C][=C][Ring2][Ring1][#Branch2] | 2.7642 | 0.50126 | 2.172952 |
432 | CCN(CC)C(=O)c1ccccc1OC(C)=O
| [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][=O] | 2.0939 | 0.595179 | 1.808381 |
433 | Cc1ccc(-c2nc(-c3ccc(OCC(F)(F)F)nc3)no2)cc1
| [C][C][=C][C][=C][Branch2][Ring1][#C][C][=N][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][N][=N][O][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | 4.04812 | 0.693558 | 2.233496 |
434 | COc1ccc([C@@H](CNc2nc3ccccc3o2)N2CCOCC2)cc1
| [C][O][C][=C][C][=C][Branch2][Ring1][O][C@@H1][Branch1][S][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] | 3.3218 | 0.720401 | 2.689831 |
435 | CNC(=O)[C@H]1CCCC[C@H]1[NH2+][C@H](C)c1cc(C)cc(C)c1
| [C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][NH2+1][C@H1][Branch1][C][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2] | 2.23264 | 0.879252 | 4.140765 |
436 | CCN[C@H](c1cccnc1)C1([NH+]2CCCCC2)CCCC1
| [C][C][N][C@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][=Branch2][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][Ring1][O] | 2.1138 | 0.872268 | 4.337441 |
437 | Cn1ncc2c(NCc3ccco3)nc(CCc3ccccc3)nc21
| [C][N][N][=C][C][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2] | 3.3536 | 0.574896 | 2.325452 |
438 | Cn1cc[nH+]c1C[C@H]1CCC[NH+](Cc2ncc(-c3ccccc3Cl)o2)C1
| [C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C@H1][C][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=N][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][Ring1][N][C][Ring2][Ring1][Ring1] | 2.1852 | 0.74824 | 5.02683 |
439 | Cc1cc(N2CC[C@H](C)[C@H](O)C2)nc(C)[nH+]1
| [C][C][=C][C][Branch1][#C][N][C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][Ring1][Branch2][=N][C][Branch1][C][C][=NH1+1][Ring1][#C] | 0.71964 | 0.774574 | 4.425629 |
440 | Cc1nnc(CCC[NH+]2CCC(CC[NH+]3CCCC[C@@H]3C)CC2)o1
| [C][C][=N][N][=C][Branch2][Ring1][=Branch2][C][C][C][NH1+1][C][C][C][Branch1][N][C][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][Ring1][#C][O][Ring2][Ring1][#Branch1] | 0.45292 | 0.776052 | 5.517546 |
441 | CCc1nn(C)cc1CNC(=O)C1(CC)CCC1
| [C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][C][C][C][Ring1][=Branch1] | 2.179 | 0.871846 | 2.707137 |
442 | COc1ccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl
| [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][N][/C][=Branch1][=C][=N][/C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O-1][S][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2][Cl] | 0.8702 | 0.642598 | 3.818488 |
443 | CC(=O)C1=C([O-])C(=O)N(CCC2=c3ccccc3=[NH+][C@H]2C)[C@H]1c1ccccc1F
| [C][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][Branch1][P][C][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C@H1][Ring1][=Branch2][C][C@H1][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | -0.7443 | 0.761011 | 4.352506 |
444 | COc1cc(C)c(C(=O)N[C@H]2C[C@H](C)N(c3ccccc3)C2)cc1OC
| [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][=Branch1][O][C] | 3.40942 | 0.875963 | 2.825815 |
445 | Cc1ccc([C@H]2C[C@@H]2NC(=O)N2CCC(C(N)=O)CC2)cc1C
| [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C@H1][C][C@@H1][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1][C] | 2.06624 | 0.899642 | 2.951013 |
446 | Cc1nc2n(n1)CCC[C@@H]2N[C@@H]1CCc2c(Cl)cc(Cl)cc21
| [C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][N][C@@H1][C][C][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring1][O] | 4.00532 | 0.868622 | 3.706107 |
447 | CC(C)Oc1ccc(-c2nc(C(=O)O[C@@H](C)[C@@H]3CCOC3)cs2)cc1
| [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][P][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C@@H1][C][C][O][C][Ring1][Branch1][=C][S][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | 4.1791 | 0.694317 | 3.199562 |
448 | CN(C[C@@H]1CCCN(C(=O)NCCc2ccc(F)cc2)C1)C(=O)OC(C)(C)C
| [C][N][Branch2][Ring1][S][C][C@@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | 3.6567 | 0.808395 | 2.690205 |
449 | COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1
| [C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][Ring1][S] | 2.59536 | 0.689402 | 2.816026 |
450 | Cc1nc(-c2ccc(Cl)s2)sc1C(=O)N[C@H]1C[C@H]1C
| [C][C][N][=C][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][N][C@H1][C][C@H1][Ring1][Ring1][C] | 3.97162 | 0.899141 | 3.169026 |
451 | COc1cc(F)c([C@H]([NH3+])c2ccc(SC)cc2)cc1OC
| [C][O][C][=C][C][Branch1][C][F][=C][Branch1][P][C@H1][Branch1][C][NH3+1][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][C][=C][Ring1][P][O][C] | 2.8961 | 0.856933 | 3.115958 |
452 | Cc1ccc(-n2ccnc2SCC(=O)N(CC(N)=O)C(C)C)cc1C
| [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1][C] | 2.30354 | 0.769613 | 2.424945 |
453 | Cc1cccc(/C=C2\SC(=S)N(c3c(C)cccc3C)C2=O)c1
| [C][C][=C][C][=C][C][Branch2][Ring1][O][/C][=C][\S][C][=Branch1][C][=S][N][Branch1][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][Ring1][=C][=O][=C][Ring2][Ring1][=Branch1] | 5.01766 | 0.542565 | 2.213178 |
454 | CC1=C(C(=O)OC(C)C)[C@H](C)N=C1C(=O)Nc1ncc(C)s1
| [C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C@H1][Branch1][C][C][N][=C][Ring1][N][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1] | 2.50122 | 0.863018 | 3.48008 |
455 | COC(=O)c1cccc(C(=O)N2C[C@@H](c3ccc(F)cc3)C[C@H]2C)c1
| [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C@H1][Ring1][N][C][=C][Ring2][Ring1][Branch1] | 3.6305 | 0.780319 | 2.775719 |
456 | O=C(NCCCn1ncccc1=O)[C@@H]1CC(=O)N(c2ccccc2)C1
| [O][=C][Branch1][=C][N][C][C][C][N][N][=C][C][=C][C][Ring1][=Branch1][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | 0.8027 | 0.801438 | 2.563364 |
457 | CCC(=O)N1CCCN(C(=O)N[C@@H]2CCc3ccccc32)CC1
| [C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1] | 2.3278 | 0.911649 | 2.542755 |
458 | Cc1cccc([C@@H](C)[NH2+]CCS(=O)(=O)C(C)(C)C)c1C
| [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C@@H1][Branch1][C][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][C][C] | 2.14114 | 0.90849 | 3.779836 |
459 | Cc1ccc(-c2cnc(CCC(=O)NCC(C)(C)c3ccncc3)o2)cc1
| [C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][N][=C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2] | 4.07162 | 0.66157 | 2.365284 |
460 | Cc1cc(NN)c2cccc(OC(F)(F)F)c2[nH+]1
| [C][C][=C][C][Branch1][Ring1][N][N][=C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][=NH1+1][Ring1][P] | 2.14652 | 0.6428 | 3.556977 |
461 | C[C@H]1CCC[C@@H](C(=O)Nc2cccc(OCCc3ccccc3)c2)[NH2+]1
| [C][C@H1][C][C][C][C@@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][N][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][NH2+1][Ring2][Ring1][Branch2] | 2.751 | 0.845604 | 3.435435 |
462 | Cn1ncnc1CCNC(=O)[C@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1
| [C][N][N][=C][N][=C][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | 2.5843 | 0.908625 | 3.221074 |
463 | CC[C@H](Sc1nnc2cc(C)c3cc(C)cc(C)c3n12)C(=O)Nc1nnc(COC)s1
| [C][C][C@H1][Branch2][Ring1][=C][S][C][=N][N][=C][C][=C][Branch1][C][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][Ring1][S][Ring1][=N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Ring2][C][O][C][S][Ring1][Branch2] | 4.31506 | 0.396856 | 3.29499 |
464 | CCOc1ccc(S(=O)(=O)N2CCC(c3nnc(C4CC4)o3)CC2)cc1
| [C][C][O][C][=C][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][C][C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1] | 2.914 | 0.76279 | 2.295166 |
465 | Cc1cc2nc(C)c(CCC(=O)NC[C@@H](c3ccccc3)N3CCOCC3)c(C)n2n1
| [C][C][C][=C][N][=C][Branch1][C][C][C][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][C][C][N][Ring2][Ring1][O][N][=Ring2][Ring1][=C] | 2.77686 | 0.631488 | 2.891794 |
466 | COc1ccc(N2C(=O)CS[C@H]2c2ccc(Cl)cc2)cc1Cl
| [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C@H1][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][Cl] | 4.7806 | 0.759471 | 2.554566 |
467 | C/C=C(\C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C([O-])[C@H](C[C@](C)(O)C(=O)[O-])NC1=O
| [C][/C][=C][Branch1][C][\C][C@@H1][C][=C][C@@H1][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C@@H1][Ring1][Branch2][C@@H1][Ring1][N][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C@H1][Branch1][=C][C][C@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1][N][C][Ring1][=N][=O] | 0.6261 | 0.465834 | 5.692541 |
468 | CS(=O)(=O)c1ccc(NC(=O)N2CCC[C@H]2CC2CCCCC2)cc1
| [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | 4.0568 | 0.84401 | 2.624717 |
469 | COc1ccc(C(=O)OCc2nc3ccccc3s2)cn1
| [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=N][Ring2][Ring1][Ring1] | 3.0569 | 0.684934 | 2.072267 |
470 | COc1ccc(S(=O)(=O)Nc2ccccc2-n2nc(C)cc2C)cc1NC(C)=O
| [C][O][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][#Branch1][N][C][Branch1][C][C][=O] | 3.25694 | 0.634049 | 2.175606 |
471 | Cn1c(=O)n(CC(=O)N[C@@H]2CCCc3ccc(F)cc32)c2ccccc21
| [C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2] | 2.6729 | 0.783929 | 2.671452 |
472 | N#C/C(C(=O)NC1CCCC1)=C(/[O-])Cc1cnn(-c2ccccc2)c1
| [N][#C][/C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][Branch1][C][/O-1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | 1.61158 | 0.514609 | 2.843872 |
473 | NC(=O)[C@H](Nc1cccc(Oc2ccccc2)c1)c1ccc(F)cc1
| [N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | 4.2565 | 0.678245 | 2.314629 |
474 | CCN(C[C@@H]1CCOC1)C(=O)Nc1cc2c(cc1Cl)OCCO2
| [C][C][N][Branch1][=Branch2][C][C@@H1][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][C][O][Ring1][=Branch2] | 3.0015 | 0.905454 | 2.8907 |
475 | CCCCc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)s1
| [C][C][C][C][C][=N][N][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][S][S][Ring2][Ring1][Branch2] | 3.22852 | 0.727951 | 2.178141 |
476 | CC[C@@H](NC(=O)c1ccc(Br)o1)C(=O)N1CCOCC1
| [C][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | 1.4093 | 0.905091 | 2.706818 |
477 | CC[C@]1(c2ccccc2)NC(=O)N(CCOc2ccc(Cl)cc2Cl)C1=O
| [C][C][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][S][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Ring2][Ring1][#Branch1][=O] | 4.2295 | 0.717776 | 2.614226 |
478 | COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)on2)C3=O)c1
| [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Ring1][=N][=O][=C][Ring2][Ring1][N] | 3.05312 | 0.639754 | 2.258116 |
479 | Cc1ccc(OCC(=O)NC(=S)NC[C@H]2CCCO2)cc1
| [C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | 1.54352 | 0.815752 | 2.471811 |
480 | CN(C(=O)CCOc1cccc(C(N)=O)c1)[C@H]1CCC[NH+](C)C1
| [C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C@H1][C][C][C][NH1+1][Branch1][C][C][C][Ring1][#Branch1] | -0.3101 | 0.781361 | 3.920975 |
481 | COC(=O)c1ccc(NC(=O)c2c(C)sc3ncnc(N4CCC[C@H](C)C4)c23)cc1
| [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][S][C][=N][C][=N][C][Branch1][N][N][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][P][Ring1][=N][C][=C][Ring2][Ring1][#Branch2] | 4.27492 | 0.603971 | 2.84279 |
482 | Cn1ncc2c1CC/C(=C\c1ccc(-n3cncn3)c(F)c1)C2=O
| [C][N][N][=C][C][=C][Ring1][Branch1][C][C][/C][=Branch2][Ring1][=Branch1][=C][\C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N][C][Ring2][Ring1][Ring1][=O] | 2.3524 | 0.679785 | 2.798112 |
483 | O=C(Cc1ccc([N+](=O)[O-])cc1)NCC1(O)CCOCC1
| [O][=C][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1] | 0.795 | 0.627478 | 2.297932 |
484 | C=CCOc1ccc(CNc2ccc(OC)cc2)cc1
| [C][=C][C][O][C][=C][C][=C][Branch1][#C][C][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring1][S] | 3.8721 | 0.748976 | 1.689997 |
485 | C[C@H]1N=C(CCNC(=O)CCC2=c3ccccc3=[NH+]C2)CS1
| [C][C@H1][N][=C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C][Ring1][=Branch2][C][S][Ring2][Ring1][Branch1] | -0.6286 | 0.765439 | 4.495172 |
486 | COC(=O)c1cc(NC(=O)[C@@H]2CCO[C@H]2C)ccc1C
| [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C@@H1][C][C][O][C@H1][Ring1][Branch1][C][=C][C][=C][Ring1][#C][C] | 2.14512 | 0.862769 | 2.9586 |
487 | COc1ccccc1[C@@H](C)NC(=O)c1cnc2c(C)cccn2c1=O
| [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][C][=C][C][=C][N][Ring1][#Branch1][C][Ring1][O][=O] | 2.50252 | 0.792867 | 2.575324 |
488 | CC[C@@H](C)NS(=O)(=O)c1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1OC
| [C][C][C@@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][S][Ring1][#Branch1][=Branch1][C][=O][=O][=C][C][=C][Ring1][#C][O][C] | 1.0845 | 0.788743 | 3.276728 |
489 | CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCOCC2)cc1
| [C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S] | 1.001 | 0.862769 | 2.068896 |
490 | COCCCNC(=O)[C@H]1CN(C(=O)c2cccs2)CC12CCCCC2
| [C][O][C][C][C][N][C][=Branch1][C][=O][C@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][N][C][C][C][C][C][Ring1][=Branch1] | 2.9233 | 0.782883 | 3.501017 |
491 | Cc1nc(-n2cccc2)sc1C(=O)Nc1cccc(-c2cn3ccsc3n2)c1
| [C][C][N][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][S][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][=C][Ring1][=C] | 4.87072 | 0.443747 | 2.617989 |
492 | CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)NC[C@H](O)c1ccco1
| [C][C][S@][=Branch1][C][=O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1] | 1.692 | 0.746849 | 3.931864 |
493 | Cc1cc2ncn(C[C@H]3CC3(Cl)Cl)c2cc1C
| [C][C][=C][C][N][=C][N][Branch1][O][C][C@H1][C][C][Ring1][Ring1][Branch1][C][Cl][Cl][C][=Ring1][O][C][=C][Ring1][#C][C] | 3.84694 | 0.733205 | 3.099748 |
494 | Cc1ccccc1OCC(=O)O[C@@H](C)c1nccs1
| [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][=N][C][=C][S][Ring1][Branch1] | 3.13472 | 0.777218 | 2.633175 |
495 | C[C@H](C(=O)N1CCOCC1)[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1
| [C][C@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][NH1+1][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S] | -0.6369 | 0.805479 | 3.716899 |
496 | CCN(C(=O)[C@@H]1Cc2ccccc2S1)[C@H]1CCC[C@@H]1C[NH3+]
| [C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][NH3+1] | 1.9625 | 0.929331 | 4.134385 |
497 | Cc1cc(Br)ccc1NC(=O)[C@@H](C)[NH+](C)Cc1cccs1
| [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1] | 2.86092 | 0.829992 | 3.78804 |
498 | COC(=O)[C@H]1CCC[C@H]1NC(=O)Nc1ccc(C)cc1C
| [C][O][C][=Branch1][C][=O][C@H1][C][C][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C] | 2.76664 | 0.836365 | 2.753097 |
499 | CC(C)NS(=O)(=O)c1ccc(C(=O)N[C@H](C)c2ccccc2Br)cc1
| [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=C][Ring2][Ring1][C] | 3.6268 | 0.723313 | 2.386103 |