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
|
|---|---|---|---|---|---|
600 | CC1=C[C@@H](C)[C@H]2C(=O)N([C@H](Cc3ccccc3)C(=O)[O-])C(=O)[C@H]2C1
| [C][C][=C][C@@H1][Branch1][C][C][C@H1][C][=Branch1][C][=O][N][Branch2][Ring1][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C@H1][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1] | 0.9349 | 0.618192 | 3.884553 |
601 | CCCCNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
| [C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2] | 1.8143 | 0.46869 | 1.985738 |
602 | COc1ccc(CC[C@H]2C[C@@H](C(C)(C)C)CCC2=O)cc1
| [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][C@H1][C][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Ring1] | 4.6593 | 0.769501 | 2.916253 |
603 | C[C@H]1CN(CC(=O)Nc2nc(-c3ccccc3Cl)cs2)CCO1
| [C][C@H1][C][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][S][Ring1][N][C][C][O][Ring2][Ring1][=Branch1] | 3.1227 | 0.907059 | 2.576812 |
604 | Cc1cc(Cl)cc(Cl)c1CNC(=O)c1cccs1
| [C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | 4.29332 | 0.862663 | 2.076974 |
605 | CC(C)(C)OC(=O)NC1CCN(CC(=O)c2nccs2)CC1
| [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][C][=Branch1][C][=O][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][=C] | 2.3149 | 0.861518 | 2.466134 |
606 | COc1ccc(C)cc1[C@@H](C)NC[C@@H]1CN(C2CC2)CCO1
| [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][N][C][C@@H1][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][O][Ring1][=Branch2] | 2.51742 | 0.874208 | 3.002932 |
607 | CCOC(=O)c1ccn(-c2cccc(NC(=O)C3CCCC3)c2)n1
| [C][C][O][C][=Branch1][C][=O][C][C][=C][N][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][N][=Ring2][Ring1][Ring1] | 3.1777 | 0.843792 | 2.067631 |
608 | O=C1N(C[NH+]2CCN(c3ccccc3)CC2)c2ccccc2C12O[C@@H]1CCCC[C@H]1O2
| [O][=C][N][Branch2][Ring1][Ring2][C][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][O][Ring1][=Branch2] | 1.9066 | 0.829192 | 4.60691 |
609 | CC(C)c1nc(C(=O)[O-])nn1-c1ccccc1F
| [C][C][Branch1][C][C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=N][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | 0.8933 | 0.820762 | 2.774192 |
610 | C1=C[C@H]2C[C@@H]1C[C@H]2CN1CC[NH+](C2CCCCCC2)CC1
| [C][=C][C@H1][C][C@@H1][Ring1][Branch1][C][C@H1][Ring1][Branch1][C][N][C][C][NH1+1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][=N] | 2.1219 | 0.619975 | 5.465163 |
611 | CC(C)C[C@H](C[NH+](C)C)Nc1ncncc1N
| [C][C][Branch1][C][C][C][C@H1][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N] | 0.0299 | 0.672337 | 4.173984 |
612 | O=C1C=C(c2cccs2)C[C@H](c2cccs2)[C@@H]1n1cnc([N+](=O)[O-])n1
| [O][=C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C@@H1][Ring1][S][N][C][=N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=N][Ring1][Branch2] | 3.6906 | 0.500273 | 3.932052 |
613 | C[NH2+]C1CCC([NH+](C)CC(=O)N[C@H](C)c2ccco2)CC1
| [C][NH2+1][C][C][C][C][Branch2][Ring1][=Branch1][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring2][Ring1][Ring1] | -0.5241 | 0.687405 | 5.123884 |
614 | CC(C)c1nc2n(n1)CCC[C@H]2[NH2+]C[C@@H]1CCC[C@H](C)C1
| [C][C][Branch1][C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C@H1][Ring1][#Branch1][NH2+1][C][C@@H1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1] | 2.6261 | 0.923802 | 4.604402 |
615 | CCCOC(=O)c1ccc(NC(=O)c2ccc[n+]([O-])c2)cc1
| [C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][N+1][Branch1][C][O-1][=C][Ring1][#Branch1][C][=C][Ring1][S] | 2.1391 | 0.522679 | 2.128648 |
616 | CCOc1cc(CO)cc(Br)c1OCc1ccccc1F
| [C][C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][Branch1][C][Br][=C][Ring1][=Branch2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | 4.0582 | 0.818408 | 1.986318 |
617 | O=C(Cn1nnn(-c2cccs2)c1=O)NC[C@@H]1CN(Cc2ccccc2)CCO1
| [O][=C][Branch2][Ring1][Ring1][C][N][N][=N][N][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][#Branch2][=O][N][C][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][=N] | 0.5077 | 0.617566 | 2.998741 |
618 | CC(C)[C@H](O)CCNC(=O)C(=O)Nc1ccn(-c2ncccc2Cl)n1
| [C][C][Branch1][C][C][C@H1][Branch1][C][O][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][N] | 1.3824 | 0.677072 | 3.05236 |
619 | Cc1cccc(C(=O)NCCS(=O)(=O)NCC2CCC2)c1C
| [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Ring2][=C][Ring2][Ring1][Ring2][C] | 1.75274 | 0.808223 | 2.134265 |
620 | CCCC(=O)N1CCC(C(=O)NN=C(c2ccccc2)c2ccccc2)CC1
| [C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1] | 3.5939 | 0.602198 | 2.101555 |
621 | O=C(N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1cccc(Br)c1
| [O][=C][Branch2][Ring1][O][N][C@H1][Branch1][#C][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | 4.8618 | 0.317246 | 2.640988 |
622 | CCN(Cc1ccccc1)C(=O)c1cc(NC(=O)Cc2ccccc2)n(C)n1
| [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][N][=Ring1][S] | 3.2636 | 0.676851 | 2.084498 |
623 | CC(C)CC(=O)N1CCN(C(=O)c2cnc3c(c2)NC(=O)CO3)CC1
| [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2][C][C][Ring2][Ring1][Ring1] | 0.743 | 0.886387 | 2.530027 |
624 | O=C(Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1)NCCc1ccc(Cl)cc1
| [O][=C][Branch2][Ring1][=N][C][C][=C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][S][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 4.9953 | 0.455246 | 2.026159 |
625 | Cc1ccc2c(c1)C[C@@H](C[C@@H](C[NH3+])c1ccc(F)cc1)O2
| [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@@H1][Branch2][Ring1][C][C][C@@H1][Branch1][Ring1][C][NH3+1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][P] | 2.85342 | 0.914895 | 3.454901 |
626 | CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C)s2)NC(=O)N1C
| [C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C@@H1][Branch1][O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C] | 2.97822 | 0.864734 | 3.072904 |
627 | COc1cc(F)c([N+](=O)[O-])c(NC[C@@H](O)c2cnn(C)c2)c1
| [C][O][C][=C][C][Branch1][C][F][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][P][N][C][C@@H1][Branch1][C][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | 1.6215 | 0.626018 | 3.067512 |
628 | COc1ccc(C(=O)N2CCC([C@@]3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC2)cc1
| [C][O][C][=C][C][=C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=C][C@@][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][S][=O][C][C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][#C] | 3.0253 | 0.723158 | 2.95848 |
629 | CCc1cnc(NC(=O)c2cc(C)n(C(C)C)c2C)s1
| [C][C][C][=C][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][S][Ring2][Ring1][C] | 3.95704 | 0.894813 | 2.386806 |
630 | COc1ccccc1-c1nc(C[NH+](C)Cc2ccc(C#N)cc2)cs1
| [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][Ring1][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][S][Ring1][P] | 2.90528 | 0.737402 | 3.458435 |
631 | COc1ccc(-c2noc(-c3cc(-c4ccc(Cl)cc4)n[nH]3)n2)cc1OC
| [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=N][O][C][Branch2][Ring1][Branch1][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][NH1][Ring1][N][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1][O][C] | 4.4643 | 0.524165 | 2.227018 |
632 | CC[C@H](NC(=O)CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C)c1ccc(C)cc1
| [C][C][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C@][Ring1][#C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | 3.56132 | 0.806993 | 3.158619 |
633 | Cc1ccc(CNC(=O)NCc2ccnc(OC(C)(C)C)c2)cn1
| [C][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][C][=N][Ring2][Ring1][#Branch1] | 2.96172 | 0.876121 | 2.336694 |
634 | CCN(CCO)C(=O)Nc1cccc(C(=O)Nc2cccc(C#N)c2)c1
| [C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring1][P] | 2.65668 | 0.740211 | 2.05886 |
635 | Cc1cccc(-c2nn(C[NH+]3CCCCC3)c(=S)n2-c2ccccc2)c1
| [C][C][=C][C][=C][C][Branch2][Ring1][=C][C][=N][N][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=S][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2] | 3.40501 | 0.703276 | 3.298389 |
636 | C[NH2+][C@@H](C1CCCC1)[C@@H]1CCc2cccnc21
| [C][NH2+1][C@@H1][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C@@H1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2] | 1.8634 | 0.850661 | 4.071947 |
637 | Cc1ccc(-c2cccc(F)c2C(=O)[O-])c(C)c1
| [C][C][=C][C][=C][Branch1][P][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Ring1][P] | 2.47304 | 0.811896 | 2.315921 |
638 | CN(C)C(=O)[C@@H](Sc1nnc2n(C)c3ccccc3n12)c1ccccc1
| [C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][#Branch1][S][C][=N][N][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.1426 | 0.514427 | 2.833639 |
639 | Cc1ccc(C(=O)NNC(=O)c2ccc(SC[C@H]3CCCO3)c([N+](=O)[O-])c2)cc1
| [C][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][S][C][C@H1][C][C][C][O][Ring1][Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][S][C][=C][Ring2][Ring1][N] | 3.24912 | 0.41881 | 2.711977 |
640 | CCCn1/c(=N/C(=O)[C@@H](CCSC)NC(N)=O)[nH]c2ccccc21
| [C][C][C][N][/C][=Branch2][Ring1][Ring1][=N][/C][=Branch1][C][=O][C@@H1][Branch1][Branch1][C][C][S][C][N][C][Branch1][C][N][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | 1.5967 | 0.712941 | 3.410162 |
641 | Cn1/c(=N/C(=O)c2sccc2S(=O)(=O)N2CCOCC2)sc2ccccc21
| [C][N][/C][=Branch2][Ring1][N][=N][/C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2] | 2.0633 | 0.648725 | 2.60845 |
642 | COc1ccccc1N1C[C@@H](C(=O)NN2C(=O)NC3(CCCCC3)C2=O)CC1=O
| [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O][=O][C][C][Ring2][Ring1][Ring2][=O] | 1.334 | 0.749909 | 3.380698 |
643 | COc1cc(OC)cc(C(=O)Nc2ccccc2C(=O)NC(C)(C)C)c1
| [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch2] | 3.4844 | 0.840792 | 1.905764 |
644 | C[C@H](Nc1nc(-c2ccncc2)nc2ccccc12)c1ccccn1
| [C][C@H1][Branch2][Ring1][#Branch2][N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | 4.2599 | 0.581955 | 2.610947 |
645 | CCOc1ccc(C[NH+]2CCC[C@H]([C@H](O)c3nccn3C)C2)cc1OC
| [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][NH1+1][C][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][O][C][=N][C][=C][N][Ring1][Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch1][O][C] | 1.3559 | 0.79118 | 4.317802 |
646 | O=C([O-])c1ccc([S@@](=O)Cc2ccc(O)cc2)cc1
| [O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][P][S@@][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][S] | 1.0635 | 0.917053 | 3.083937 |
647 | CCc1nn(C)cc1CNC(=O)NCC(C)(C)Cc1ccccc1
| [C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.0506 | 0.811117 | 2.499535 |
648 | COC(=C(C#N)C#N)c1cccs1
| [C][O][C][=Branch1][Branch2][=C][Branch1][Ring1][C][#N][C][#N][C][=C][C][=C][S][Ring1][Branch1] | 2.15276 | 0.531833 | 3.054467 |
649 | O=C(NCc1ccnc(OCC(F)F)c1)NCc1cscn1
| [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=C][Ring1][O][N][C][C][=C][S][C][=N][Ring1][Branch1] | 2.1814 | 0.819257 | 2.660998 |
650 | C[C@@H](C(=O)N1CCCC1)N1CCN(C(=O)NCc2ccco2)CC1
| [C][C@@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][#C] | 1.1177 | 0.907392 | 2.602246 |
651 | CC(C)c1ccc(CN(C)C(=O)NCCCn2cccn2)cc1
| [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | 3.2382 | 0.785048 | 2.159359 |
652 | CNC(=O)[C@@H]1CCCN(C(=O)Nc2nn(-c3ccccc3Cl)cc2C)C1
| [C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][N][C][C][Ring2][Ring1][=Branch1] | 2.82402 | 0.859433 | 2.910973 |
653 | COc1ccccc1N1CC[NH+]([C@@H](C)C(=O)Nc2ccc(F)cc2)CC1
| [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch2][Ring1][Branch1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C] | 1.5664 | 0.860671 | 3.389819 |
654 | CN1C[NH+](C)CC2=C1NCNS2(=O)=O
| [C][N][C][NH1+1][Branch1][C][C][C][C][=C][Ring1][#Branch1][N][C][N][S][Ring1][=Branch1][=Branch1][C][=O][=O] | -2.9468 | 0.425179 | 5.778789 |
655 | CNC(=O)c1ccc(O[C@@H]2CCC[C@H]([NH3+])C2)nn1
| [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][O][C@@H1][C][C][C][C@H1][Branch1][C][NH3+1][C][Ring1][#Branch1][N][=N][Ring1][=C] | -0.2319 | 0.8018 | 3.928971 |
656 | COc1ccc(C(=O)O[C@@H](C)[C@@H]2CCCO2)cc1OC(F)F
| [C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring1][S][O][C][Branch1][C][F][F] | 3.0209 | 0.747015 | 3.106936 |
657 | Cc1ccc(/C=C2/SC(=S)N(CCC(=O)N3CCCc4ccccc43)C2=O)cc1
| [C][C][=C][C][=C][Branch2][Ring2][Branch1][/C][=C][/S][C][=Branch1][C][=S][N][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][N] | 4.56572 | 0.511221 | 2.29057 |
658 | CCc1cccc(S(=O)(=O)Nc2cccc(-c3nnnn3C)c2)c1
| [C][C][C][=C][C][=C][C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][=N][N][=N][N][Ring1][Branch1][C][=C][Ring1][N][=C][Ring2][Ring1][=Branch1] | 2.2403 | 0.769027 | 2.142853 |
659 | Cc1ccc2c(c1)CCN2C(=O)c1ccc(C)nc1C
| [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C] | 3.20976 | 0.781733 | 2.084659 |
660 | CCCNC(=O)CN1CCN(C(=O)Cc2c(C)nn(-c3ccccc3)c2C)CC1
| [C][C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][C][C][Ring2][Ring1][=Branch1] | 1.70204 | 0.778233 | 2.134627 |
661 | Cc1ccc(C(=O)NC2CC[NH+](Cc3nc(-c4ccccc4)cs3)CC2)s1
| [C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][C][Ring2][Ring1][C][S][Ring2][Ring1][#Branch2] | 3.15732 | 0.683883 | 3.305214 |
662 | CCOc1ccc(F)c(C(=O)OC[C@H]2CCCCO2)c1F
| [C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][#C][C][=Branch1][C][=O][O][C][C@H1][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][P][F] | 3.0894 | 0.774231 | 2.673486 |
663 | C[NH+]1CCC(NC(=O)c2ncoc2-c2ccccc2)CC1
| [C][NH1+1][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | 0.7485 | 0.889885 | 3.378656 |
664 | O=C(NC[C@@H](O)CN1CCCC1=O)Nc1cccc(F)c1
| [O][=C][Branch1][S][N][C][C@@H1][Branch1][C][O][C][N][C][C][C][C][Ring1][Branch1][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | 0.9305 | 0.766823 | 2.579482 |
665 | CC[NH+]1CCC[C@H](NC(=O)c2ccc(OC)c(O)c2)C1
| [C][C][NH1+1][C][C][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2][C][Ring2][Ring1][C] | 0.1978 | 0.756008 | 3.978745 |
666 | O=C(CSCC(F)(F)F)N1CCN(c2ccc(Cl)cn2)CC1
| [O][=C][Branch1][N][C][S][C][C][Branch1][C][F][Branch1][C][F][F][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring1][=N] | 2.6791 | 0.830205 | 2.389967 |
667 | COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)NCc1ccc2c(c1)OCO2
| [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | 2.0605 | 0.705235 | 2.608441 |
668 | Cn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)c(C(C)(C)C)n1
| [C][N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][#Branch1] | 2.5506 | 0.801393 | 2.513542 |
669 | Cc1cccc(NC(=O)C[C@@H]2CCCCO2)c1C(=O)[O-]
| [C][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][S][C][=Branch1][C][=O][O-1] | 1.25622 | 0.908038 | 2.94718 |
670 | Clc1ccc([C@H](NCCc2nnc3ccccn23)C2CC2)cc1Cl
| [Cl][C][=C][C][=C][Branch2][Ring1][=Branch2][C@H1][Branch1][P][N][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch1][Cl] | 4.3195 | 0.681563 | 2.876444 |
671 | Clc1ccc(OCCCCSc2ncccn2)cc1Cl
| [Cl][C][=C][C][=C][Branch1][#C][O][C][C][C][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C][Cl] | 4.7347 | 0.399167 | 2.090497 |
672 | Cn1nnc2cc(C(=O)N[C@@H](C#N)c3ccc(Cl)c(Cl)c3)ccc21
| [C][N][N][=N][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1] | 3.26978 | 0.764168 | 2.891667 |
673 | Cc1cc(C)cc(-c2nnc(Sc3nc(C(C)C)ns3)o2)c1
| [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch2][C][=N][N][=C][Branch1][S][S][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][S][Ring1][Branch2][O][Ring1][=C][=C][Ring2][Ring1][Branch1] | 4.47954 | 0.67116 | 2.820723 |
674 | C/C(=C/c1ccc(F)cc1)C(=O)NCc1cccc(OCC(F)F)n1
| [C][/C][=Branch1][=N][=C][/C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O] | 3.5843 | 0.75755 | 2.531135 |
675 | CC(C)Nc1cccc(CNC(=O)N[C@@H]2CC[NH+](CC3CC3)C2)c1
| [C][C][Branch1][C][C][N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][NH1+1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] | 1.3733 | 0.616527 | 4.068302 |
676 | O=C(COc1ccc(F)cc1F)NC[C@H](O)c1ccccc1Cl
| [O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | 2.8468 | 0.843015 | 2.402532 |
677 | Cc1ccc(-n2nc3c(c2NC(=O)C(C)C)C[S@@](=O)C3)cc1
| [C][C][=C][C][=C][Branch2][Ring1][N][N][N][=C][C][=Branch1][=C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][S@@][=Branch1][C][=O][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | 2.53752 | 0.944292 | 3.086683 |
678 | COc1nc(Oc2ccc3ccccc3c2)ccc1N
| [C][O][C][=N][C][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][C][=C][Ring1][P][N] | 3.6179 | 0.766131 | 1.999222 |
679 | O=C(c1ccccc1)c1ccc2nc(Nc3ccccc3)c3nncn3c2c1
| [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][N][Ring1][Branch1][C][Ring1][S][=C][Ring2][Ring1][Ring2] | 4.2521 | 0.462596 | 2.224778 |
680 | O=C(C[C@@H](O)c1cccc(F)c1)Nc1cc(F)ccc1O
| [O][=C][Branch1][P][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O] | 2.7326 | 0.755315 | 2.45806 |
681 | CC(C)c1nc(CSCc2ccnn2C)no1
| [C][C][Branch1][C][C][C][=N][C][Branch1][N][C][S][C][C][=C][C][=N][N][Ring1][Branch1][C][=N][O][Ring1][=C] | 2.3599 | 0.817971 | 2.886346 |
682 | O=C(C1CCC1)N1CCC[C@H]1c1nc2cc(-c3ccccc3)ccc2o1
| [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][C][C][C@H1][Ring1][Branch1][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][O][Ring1][#C] | 4.9584 | 0.644821 | 2.604982 |
683 | O=C(CC[C@@H]1NC(=O)NC1=O)NC1CCN(c2ccccc2F)CC1
| [O][=C][Branch1][=C][C][C][C@@H1][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][N][C][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N] | 0.8989 | 0.700248 | 2.753601 |
684 | Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(Br)o2)CSC3)cc1C
| [C][C][=C][C][=C][Branch2][Ring1][#C][N][N][=C][C][=Branch2][Ring1][Ring1][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1][C][S][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1][C] | 4.84374 | 0.632386 | 2.64373 |
685 | C=CCn1c(SCc2nnc([S-])n2-c2ccccc2)nnc1-c1ccccc1
| [C][=C][C][N][C][Branch2][Ring1][Branch1][S][C][C][=N][N][=C][Branch1][C][S-1][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.9099 | 0.255169 | 2.759179 |
686 | c1nnn(C23C[C@H]4C[C@H](CC(c5nc6c7cn[nH]c7ncn6n5)(C4)C2)C3)n1
| [C][N][=N][N][Branch2][Ring2][=C][C][C][C@H1][C][C@H1][Branch2][Ring2][C][C][C][Branch2][Ring1][Ring1][C][N][=C][C][C][=N][NH1][C][=Ring1][Branch1][N][=C][N][Ring1][=Branch2][N][=Ring1][N][Branch1][Branch1][C][Ring2][Ring1][C][C][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch1][N][=Ring2][Ring1][O] | 1.2342 | 0.57687 | 5.836645 |
687 | CCCn1ncnc1COc1ccc(C)nc1C[C@H](C)[NH3+]
| [C][C][C][N][N][=C][N][=C][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][C@H1][Branch1][C][C][NH3+1] | 1.14342 | 0.839565 | 3.547021 |
688 | CCSc1ccc(C(=O)N2CC[C@H](C)[C@H](O)C2)cn1
| [C][C][S][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][Ring1][Branch2][C][=N][Ring1][S] | 2.0365 | 0.86498 | 3.118282 |
689 | C[C@H]1[C@H](C(=O)[O-])CCN1S(=O)(=O)[C@@H](C)C#N
| [C][C@H1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][N][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][Branch1][C][C][C][#N] | -1.31142 | 0.648557 | 4.524477 |
690 | COc1ccccc1NC(=O)CSc1nnc(C)c(=O)n1N
| [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][N] | 0.39992 | 0.618347 | 2.073553 |
691 | Cc1ccc(S(=O)(=O)OCCc2coc3ccccc23)cc1
| [C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | 3.68922 | 0.655145 | 2.159901 |
692 | COc1ccccc1[C@@H](C)NC(=O)[C@@H](C)Oc1cccc(F)c1
| [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | 3.479 | 0.867652 | 2.551982 |
693 | CC[C@@H](Oc1ccccc1/C=C1\S/C(=N\c2cccc(O)c2)N(CC)C1=O)C(=O)[O-]
| [C][C][C@@H1][Branch2][Ring2][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][\S][/C][=Branch1][=N][=N][\C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][Branch1][Ring1][C][C][C][Ring1][#C][=O][C][=Branch1][C][=O][O-1] | 2.9234 | 0.678581 | 3.340965 |
694 | C[C@@H]([NH2+]C[C@H]1CC[C@H](C(N)=O)O1)c1ccc2c(c1)OCCCO2
| [C][C@@H1][Branch1][P][NH2+1][C][C@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][O][Ring1][Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | 0.5052 | 0.843456 | 4.277501 |
695 | Cc1ccccc1Nc1nc(N)nc(COc2ccc(F)c(Cl)c2)n1
| [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][N][=N][C][Branch1][P][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][Ring1][P] | 3.87732 | 0.695419 | 2.182242 |
696 | CC(=O)Nc1ccc(OC(=O)/C=C/c2ccc(C(N)=O)cc2)cc1
| [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | 2.3627 | 0.50131 | 1.901557 |
697 | O=C([O-])c1ccc(-c2ccncc2)cn1
| [O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=N][Ring1][N] | 0.5071 | 0.72041 | 2.490033 |
698 | O[C@H](c1c(F)c(F)c(F)c(F)c1F)C(Cl)(Cl)Cl
| [O][C@H1][Branch2][Ring1][=Branch1][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 3.7857 | 0.350918 | 3.525678 |
699 | COc1ccc(/C=N/NC(=O)CNc2ccc3ccccc3c2)cc1OC
| [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][/C][=N][/N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1][O][C] | 3.4192 | 0.4882 | 1.990004 |