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
|
|---|---|---|---|---|---|
248,800 | COC(=O)c1cccc(NC(=O)C[C@H](NC(C)=O)c2ccc(C)cc2)c1
| [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch1] | 2.98762 | 0.773347 | 2.314527 |
248,801 | CC(=O)NC1=NN(C(C)=O)[C@](C)(c2cccc(Br)c2)S1
| [C][C][=Branch1][C][=O][N][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][=O][C@][Branch1][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][S][Ring1][S] | 2.6242 | 0.838922 | 3.27318 |
248,802 | Cc1cc(C[NH2+][C@H]2CCCC[C@@H]2C(F)(F)F)cc(C)c1O
| [C][C][=C][C][Branch2][Ring1][Ring1][C][NH2+1][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][O] | 3.19354 | 0.870686 | 4.183203 |
248,803 | Cc1noc(C)c1N(C)CC(=O)Nc1cccc2ccccc12
| [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | 3.51954 | 0.782438 | 2.212453 |
248,804 | C[C@H](Cl)c1nc2cc(Br)cnc2n1[C@@H](C)c1ccccc1
| [C][C@H1][Branch1][C][Cl][C][=N][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][N][Ring1][#Branch2][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 5.1029 | 0.581013 | 3.158213 |
248,805 | CC(=O)N[C@@H]1CCC[NH+](CCC(=O)Nc2cc(N)ccc2F)C1
| [C][C][=Branch1][C][=O][N][C@@H1][C][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][Ring1] | -0.0801 | 0.588972 | 4.115749 |
248,806 | CC(=O)N[C@H](C)C(=O)NCCC[NH+]1CCC[C@H](C)C1
| [C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][NH1+1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1] | -0.6679 | 0.585041 | 4.552526 |
248,807 | O=c1c2c(-c3ccc(F)cc3)csc2[nH]c(=S)n1Cc1ccccc1
| [O][=C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][C][=Ring1][N][NH1][C][=Branch1][C][=S][N][Ring1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 4.97499 | 0.49646 | 2.241342 |
248,808 | CCCCc1nc(C[NH+]2CCCC[C@H]2C(N)=O)cs1
| [C][C][C][C][C][=N][C][Branch1][#C][C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][#C] | 0.9084 | 0.826782 | 4.527037 |
248,809 | COc1ccc([C@@H](NC(=O)C[NH+]2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccccc2)cc1
| [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C@@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][NH1+1][C][C][N][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C] | 0.2884 | 0.638211 | 3.917611 |
248,810 | N/C([S-])=[NH+]/Nc1ccc(Cl)c(Cl)c1
| [N][/C][Branch1][C][S-1][=NH1+1][/N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | 0.2625 | 0.305823 | 3.789906 |
248,811 | C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)Nc1cc(C(C)(C)C)on1)CC2
| [C][NH1+1][C@H1][C][C][C@@H1][Ring1][Branch1][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][N][=Ring1][=Branch2][C][C][Ring2][Ring1][Ring2] | 1.2554 | 0.830427 | 5.321598 |
248,812 | COC(=O)c1c(Br)c(O)cc(O)c1Br
| [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][Br][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][Br] | 2.4094 | 0.778229 | 2.7755 |
248,813 | Cc1cc(C)n(-c2ccccc2[N-]S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)n1
| [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N-1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][N][=Ring2][Ring1][Branch2] | 2.84834 | 0.830594 | 3.960435 |
248,814 | [NH3+][C@H](c1cccs1)[C@H]1CCCc2cccnc21
| [NH3+1][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C@H1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2] | 2.5462 | 0.865943 | 3.79231 |
248,815 | CC[NH+](CC)[C@H](C)CNc1cnccc1C#N
| [C][C][NH1+1][Branch1][Ring1][C][C][C@H1][Branch1][C][C][C][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][#N] | 0.67838 | 0.772914 | 4.263744 |
248,816 | C[C@H]1CCCC[C@H]1NC(=O)Cc1ccccc1F
| [C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | 3.0631 | 0.86577 | 2.530278 |
248,817 | C=CCCC[C@H](C)[NH+]1CCC(OCC)CC1
| [C][=C][C][C][C][C@H1][Branch1][C][C][NH1+1][C][C][C][Branch1][Ring2][O][C][C][C][C][Ring1][=Branch2] | 1.815 | 0.519816 | 4.615276 |
248,818 | CCn1cc([C@H](C)Nn2cccc2)cn1
| [C][C][N][C][=C][Branch1][=N][C@H1][Branch1][C][C][N][N][C][=C][C][=C][Ring1][Branch1][C][=N][Ring1][=N] | 2.0092 | 0.830525 | 3.497508 |
248,819 | Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2Cl)N(CCCN2CCOCC2)C3=O)cc1
| [C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=N][NH1][C][=C][Ring1][Branch1][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Branch1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][#C] | 4.30602 | 0.582531 | 2.867647 |
248,820 | NC(=O)NC(=O)CCNc1c(F)cc([N+](=O)[O-])cc1Br
| [N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][C][F][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][Br] | 1.4933 | 0.553532 | 2.463347 |
248,821 | Cc1ccc(C)c(CNC(=O)CC[C@@H]2CCCC[NH+]2C)c1
| [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][C@@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | 1.76704 | 0.857092 | 3.941152 |
248,822 | CC(C)c1cc(C(=O)N2C[C@@H](C[NH+]3CCCC3)C[C@@H](CO)C2)n(C)n1
| [C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C][C@@H1][Branch1][Ring1][C][O][C][Ring1][=C][N][Branch1][C][C][N][=Ring2][Ring1][=Branch1] | 0.2928 | 0.822155 | 4.57724 |
248,823 | O=C(C1=C([O-])C(=O)N(CC[NH+]2CCCC2)[C@@H]1c1cccnc1)c1ccccc1
| [O][=C][Branch2][Ring1][P][C][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C@@H1][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.1409 | 0.745785 | 4.132606 |
248,824 | CCCc1n(C)c2ccccc2[n+]1C[C@H](O)COc1ccccc1
| [C][C][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Ring1][#Branch2][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.8582 | 0.67344 | 3.038386 |
248,825 | COc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4cc(C)on4)CC3)CC2=O)cc1
| [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][C@@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][C][Ring1][#C][C][C][Ring2][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][=N] | 2.22182 | 0.788181 | 2.724806 |
248,826 | CC1CCN(C(=O)c2ccccc2NC(=S)NC(=O)c2ccc(OC(C)C)cc2)CC1
| [C][C][C][C][N][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][=C] | 4.4727 | 0.643597 | 2.112556 |
248,827 | Cc1csc([C@H](C)NC(=O)Nc2ccc([S@](C)=O)c(F)c2)n1
| [C][C][=C][S][C][Branch2][Ring1][=N][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][S@][Branch1][C][C][=O][C][Branch1][C][F][=C][Ring1][#Branch2][=N][Ring2][Ring1][Branch1] | 3.21072 | 0.883273 | 3.317257 |
248,828 | CCCC1CC[NH+]([C@@H]2CC[C@@](CO)([NH2+]C(C)C)C2)CC1
| [C][C][C][C][C][C][NH1+1][Branch2][Ring1][Ring2][C@@H1][C][C][C@@][Branch1][Ring1][C][O][Branch1][#Branch1][NH2+1][C][Branch1][C][C][C][C][Ring1][O][C][C][Ring1][P] | 0.3368 | 0.661335 | 5.637893 |
248,829 | CCNC(=O)CCCC(=O)N1CCN(Cc2ccccc2)C[C@H]1C
| [C][C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=N][C] | 2.0257 | 0.835654 | 2.444121 |
248,830 | O=C(N[C@@H]1CCCCC[C@H]1C(=O)[O-])C1CC1
| [O][=C][Branch1][S][N][C@@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][C][C][Ring1][Ring1] | 0.2114 | 0.713993 | 3.28065 |
248,831 | Cc1c(F)cc(C(=O)NCCNC(=O)c2cccnc2)cc1[N+](=O)[O-]
| [C][C][=C][Branch1][C][F][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][N+1][=Branch1][C][=O][O-1] | 1.59712 | 0.472451 | 2.165936 |
248,832 | CN(c1ccccc1)c1ccc(C[NH+]2CCC3(CC[C@@H](CNC(=O)c4ccnn4C)O3)CC2)cc1
| [C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring2][Ring2][C][NH1+1][C][C][C][Branch2][Ring1][#Branch1][C][C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][O][Ring1][#C][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O] | 2.7145 | 0.550252 | 4.407583 |
248,833 | COc1ccc(CNc2cc(-c3ccccc3)nc3ncnn23)c(OC)c1
| [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][C][=N][N][Ring1][#C][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2] | 3.4206 | 0.55563 | 2.260329 |
248,834 | COCCc1ccc([C@H](N)C(F)(F)F)cc1
| [C][O][C][C][C][=C][C][=C][Branch1][=N][C@H1][Branch1][C][N][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][N] | 2.4376 | 0.866241 | 2.549142 |
248,835 | N#Cc1c(Cl)nsc1NCCC(=O)NC(N)=O
| [N][#C][C][C][Branch1][C][Cl][=N][S][C][=Ring1][=Branch1][N][C][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O] | 0.66508 | 0.757458 | 2.883038 |
248,836 | CC(C)CCNC(=O)[C@H](C)Oc1ccc(C[NH3+])nc1
| [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][Ring1][C][NH3+1][N][=C][Ring1][Branch2] | 0.7531 | 0.777067 | 3.24863 |
248,837 | Cc1ccc(NC(=O)Cn2c(-c3ccccc3)nc(C)c(CCO)c2=O)cc1Cl
| [C][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][C][C][=C][Branch1][Ring2][C][C][O][C][Ring1][S][=O][C][=C][Ring2][Ring1][O][Cl] | 3.35404 | 0.638851 | 2.198251 |
248,838 | CC[C@@H](C)C(=O)Nc1cccc(C(=O)N2CCCC[C@H]2C(=O)OC)c1
| [C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C] | 2.8389 | 0.826129 | 2.708915 |
248,839 | Cc1ccc(S(=O)(=O)CC(=O)Nc2nnc(C[C@H](C)c3ccccc3)s2)cc1
| [C][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=C][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=C][C][=C][Ring2][Ring1][O] | 3.60512 | 0.620677 | 2.692237 |
248,840 | C[C@H]1CCC[C@H]([NH2+]C2CCN(C3CC3)CC2)C1
| [C][C@H1][C][C][C][C@H1][Branch1][P][NH2+1][C][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch2][C][Ring1][S] | 1.7553 | 0.798559 | 4.336074 |
248,841 | O=C(CCn1cccn1)N1C[C@@H](c2cccc(O)c2)[C@@H]2[C@H]1C1CC[NH+]2CC1
| [O][=C][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C@@H1][C@H1][Ring1][N][C][C][C][NH1+1][Ring1][=Branch1][C][C][Ring1][=Branch1] | 0.6505 | 0.849307 | 5.271778 |
248,842 | COCCn1cnnc1SCC(=O)N1CCC[C@@H]2CCCC[C@@H]21
| [C][O][C][C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][#Branch2] | 2.1978 | 0.746492 | 3.177472 |
248,843 | COC(=O)[C@@H]1C[C@@H](O)C[NH+]1Cc1cc(C)ccc1O
| [C][O][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][C][O][C][NH1+1][Ring1][=Branch1][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O] | -0.60828 | 0.665241 | 4.587176 |
248,844 | Cc1sc2ncnc(Cl)c2c1C
| [C][C][S][C][=N][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C] | 2.96154 | 0.602864 | 2.355725 |
248,845 | CCC1CCC([NH+]2CCn3c(nnc3-c3ccccc3)C2)CC1
| [C][C][C][C][C][C][Branch2][Ring1][Branch2][NH1+1][C][C][N][C][=Branch1][=C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][C][Ring2][Ring1][Branch1] | 2.3124 | 0.945352 | 3.908483 |
248,846 | O=C(Nc1cccnc1Cl)C(=O)N[C@@H]1CCCCc2ccccc21
| [O][=C][Branch1][O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | 3.2574 | 0.491095 | 2.581838 |
248,847 | CC(C)[C@H](C(=O)O[C@H](C)c1nc2cc(Cl)ccc2[nH]1)N1CCCC1=O
| [C][C][Branch1][C][C][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1][=O] | 3.4675 | 0.807301 | 3.362475 |
248,848 | COc1ccc(-n2c(=O)c3ccccc3n(Cc3cccc(C)c3)c2=O)cc1
| [C][O][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2] | 3.51772 | 0.538141 | 1.916013 |
248,849 | Cc1ccc(NC(=O)NCc2ccc(N3C[C@@H](C)O[C@H](C)C3)[nH+]c2)s1
| [C][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#C][N][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][NH1+1][=C][Ring1][=C][S][Ring2][Ring1][Branch2] | 2.80592 | 0.874239 | 4.160588 |
248,850 | Cc1ccc(S(C)(=O)=O)cc1N[C@@H]1CCCC1(C)C
| [C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][C@@H1][C][C][C][C][Ring1][Branch1][Branch1][C][C][C] | 3.38912 | 0.905338 | 2.854668 |
248,851 | CCc1noc([C@@H]2CCC[NH+](C3CCOCC3)C2)n1
| [C][C][C][=N][O][C][Branch2][Ring1][Ring1][C@@H1][C][C][C][NH1+1][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][=N][Ring1][P] | 0.5733 | 0.885643 | 4.683733 |
248,852 | C[C@H](C(=O)Nc1n[nH]c2ccccc12)N1Cc2ccccc2C1=O
| [C][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O] | 2.5459 | 0.776813 | 2.698218 |
248,853 | C[C@@H](Oc1ccccc1C(F)(F)F)C(=O)Nc1ccn(C)n1
| [C][C@@H1][Branch2][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1] | 2.8449 | 0.93734 | 2.651303 |
248,854 | CC[NH+](C)C[C@H]1CCN(C(=O)Nc2cc(C)nn2Cc2ccccn2)C1
| [C][C][NH1+1][Branch1][C][C][C][C@H1][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][Branch1] | 1.02322 | 0.822511 | 3.969916 |
248,855 | C[C@@H](Nc1nc2cc([N+](=O)[O-])ccc2[nH]1)c1cccnc1
| [C][C@@H1][Branch2][Ring1][=Branch1][N][C][=N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | 3.0392 | 0.55994 | 2.837515 |
248,856 | CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)CCC(=O)N3CCC[C@H](C)C3)cc21
| [C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][Br][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2] | 3.1705 | 0.652066 | 3.075612 |
248,857 | C[C@@H](OC(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)N1CCCC1
| [C][C@@H1][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | 1.739 | 0.868477 | 2.601493 |
248,858 | O=C([O-])Cc1ccc(OC[C@H]2Cc3ccccc3S2)cc1
| [O][=C][Branch1][C][O-1][C][C][=C][C][=C][Branch1][S][O][C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring1][P] | 2.0748 | 0.851574 | 3.142402 |
248,859 | COCCN1C[C@H](C(=O)N(C)C[C@H]2COc3ccccc3O2)CC1=O
| [C][O][C][C][N][C][C@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2][=O] | 0.7797 | 0.772493 | 3.151679 |
248,860 | COc1ccccc1C(C)(C)NC(=O)c1cc(C#N)cs1
| [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][S][Ring1][#Branch1] | 3.29348 | 0.92587 | 2.511663 |
248,861 | CC[C@H]([NH2+]Cc1cnc(N2CCOCC2)nc1)c1ccc(OC)cc1
| [C][C][C@H1][Branch2][Ring1][Branch1][NH2+1][C][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | 1.5365 | 0.83379 | 3.48352 |
248,862 | CC1(C)O[C@H]2O[C@H]([C@H](O)c3cc(O)c4c(c3O)C(=O)c3ccccc3C4=O)[C@@](C)(O)[C@H]2O1
| [C][C][Branch1][C][C][O][C@H1][O][C@H1][Branch2][Ring2][Ring1][C@H1][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring2][Ring1][O][O][Ring2][Ring1][#C] | 1.534 | 0.438674 | 4.380527 |
248,863 | COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)[C@H]2CCS(=O)(=O)C2)c1
| [C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring2][Ring1][O] | 3.8795 | 0.754995 | 2.728297 |
248,864 | CN(C(=O)c1ccc(NC(=O)[C@@H]2Cc3ccccc3O2)cc1)C1CCCCC1
| [C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C][C][C][C][C][C][Ring1][=Branch1] | 4.0335 | 0.842206 | 2.580745 |
248,865 | C[C@H]1C[C@H]1C(=O)N1CC[NH+](CCC(=O)Nc2cccc(F)c2)CC1
| [C][C@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C] | 0.5374 | 0.841916 | 4.032336 |
248,866 | CCN1CC(=O)Nc2cc(C(=O)N[C@@H](C)c3ccc(Cl)s3)ccc21
| [C][C][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][=C][C][=C][Ring1][P][Ring2][Ring1][=Branch1] | 3.6709 | 0.847258 | 2.942474 |
248,867 | Cc1cc(C(=O)/C=C/c2ccc(OC(F)F)cc2)n(C)n1
| [C][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][Branch1][C][C][N][=Ring2][Ring1][Ring2] | 3.22602 | 0.617766 | 2.339586 |
248,868 | CCn1nc(C)c(NC(=O)C[NH+]2CCC(Oc3ccccc3C)CC2)c1C
| [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=C][=C][Ring2][Ring1][Branch2][C] | 1.89306 | 0.820322 | 3.382461 |
248,869 | O=[N+]([O-])c1ccc(N/N=C/c2c[nH]nc2-c2ccccc2)c([N+](=O)[O-])c1
| [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Ring1][N][/N][=C][/C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][#Branch1] | 3.3391 | 0.388729 | 2.675254 |
248,870 | O=c1c(C[NH+]2CCN(c3ccccc3F)CC2)coc2ccc(Cl)cc12
| [O][=C][C][Branch2][Ring1][Branch1][C][NH1+1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][=Branch2][Ring1][#Branch1] | 2.4906 | 0.765441 | 3.319354 |
248,871 | COC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(F)cc1F
| [C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | 1.8308 | 0.816969 | 2.544939 |
248,872 | CN(CC1CC1)C(=O)NCCc1ccc(OC(F)F)cc1
| [C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | 2.8819 | 0.834098 | 2.096443 |
248,873 | CCOC(=O)C[C@@H](C)CNC(=O)Nc1ccc(C)nc1
| [C][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1] | 2.10082 | 0.784571 | 2.600487 |
248,874 | NC(=O)c1ccc(/C=C/C(=O)N2CCc3ccc(F)cc32)cc1
| [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][/C][=C][/C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | 2.5271 | 0.884097 | 2.154632 |
248,875 | CC[C@@H]([NH2+]C)[C@H](C)c1nc([C@@H]2CN3CCC[C@@H]3CO2)no1
| [C][C][C@@H1][Branch1][Ring1][NH2+1][C][C@H1][Branch1][C][C][C][=N][C][Branch1][=C][C@@H1][C][N][C][C][C][C@@H1][Ring1][Branch1][C][O][Ring1][=Branch2][=N][O][Ring1][=C] | 0.6806 | 0.880353 | 4.822472 |
248,876 | CC[C@H](O)c1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1
| [C][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | 3.91 | 0.790146 | 2.200691 |
248,877 | COc1ccncc1NC(=O)C(=O)N[C@@H]1CCC[C@H]1CCC(C)C
| [C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][C][C][Branch1][C][C][C] | 2.7498 | 0.780349 | 3.149069 |
248,878 | CCCC(=O)NCC(=O)N[C@@H]1CCC[C@H]1c1ccccc1C(F)(F)F
| [C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | 3.374 | 0.805216 | 2.989374 |
248,879 | CC[NH2+][C@@H](C)c1cccn1Cc1ccccc1[N+](=O)[O-]
| [C][C][NH2+1][C@@H1][Branch1][C][C][C][=C][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1] | 2.0889 | 0.649934 | 3.605443 |
248,880 | Cc1cc(C)cc(Oc2cc(C)c(F)cc2[C@@H](C)O)c1
| [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch1][O][C][=C][C][Branch1][C][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][C@@H1][Branch1][C][C][O][=C][Ring2][Ring1][Ring1] | 4.59656 | 0.847029 | 2.600073 |
248,881 | CCCN(Cc1cccnc1)C(=O)c1cccc(=O)[nH]1
| [C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][C][=O][NH1][Ring1][#Branch1] | 1.8223 | 0.907899 | 2.264168 |
248,882 | CC(C)NC(=O)CCCN1C(=O)[C@H]2CC[C@@](C)(C1=O)C2(C)C
| [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C@@][Branch1][C][C][Branch1][Branch1][C][Ring1][=Branch2][=O][C][Ring1][Branch2][Branch1][C][C][C] | 2.1025 | 0.794184 | 3.906656 |
248,883 | Cc1ccc(Cc2cnc(NC(=O)CCc3nc[nH]n3)s2)cc1C
| [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=C][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][N][=C][NH1][N][=Ring1][Branch1][S][Ring1][#C][C][=C][Ring2][Ring1][=Branch1][C] | 3.04014 | 0.71356 | 2.838524 |
248,884 | C[NH+](CCC1CCN(c2cc[nH+]cc2)CC1)[C@@H]1CCCC[C@@H]1O
| [C][NH1+1][Branch2][Ring1][Branch1][C][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=NH1+1][C][=C][Ring1][=Branch1][C][C][Ring1][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O] | 0.9254 | 0.860224 | 5.120296 |
248,885 | C[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](C)[NH+](C)Cc2ncnn2C)C1
| [C][C@@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH1+1][Branch1][C][C][C][C][=N][C][=N][N][Ring1][Branch1][C][C][Ring2][Ring1][Ring2] | -0.2772 | 0.859781 | 4.627819 |
248,886 | C#Cc1cccc(N(CC(=O)NC(=O)NC(C)(C)C)C(C)C)c1
| [C][#C][C][=C][C][=C][C][Branch2][Ring1][=N][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1] | 2.507 | 0.838291 | 2.617532 |
248,887 | Cc1nc(-c2ccccc2)sc1C(=O)Nc1cccc(S(C)(=O)=O)c1
| [C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2] | 3.77432 | 0.733724 | 1.941075 |
248,888 | CC(C)=C[C@H]1[C@H](C(=O)N(Cc2ccncc2)Cc2cccnc2)C1(C)C
| [C][C][Branch1][C][C][=C][C@H1][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][Branch1][C][C][C] | 4.2438 | 0.703222 | 3.251918 |
248,889 | CC[C@@H]1CC[C@@](C[NH3+])(C2(O)CC[NH+](C(C)C)CC2)C1
| [C][C][C@@H1][C][C][C@@][Branch1][Ring1][C][NH3+1][Branch2][Ring1][Ring1][C][Branch1][C][O][C][C][NH1+1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][#Branch2][C][Ring1][P] | 0.243 | 0.689854 | 5.599298 |
248,890 | CC(C)S(=O)(=O)c1csc(C(=O)OCC(=O)c2ccc(Cl)cc2)c1N
| [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C][N] | 3.2055 | 0.579508 | 2.458363 |
248,891 | C=C(C#N)[C@@]([O-])(c1ncnn1C)C(F)(F)F
| [C][=C][Branch1][Ring1][C][#N][C@@][Branch1][C][O-1][Branch1][=Branch2][C][=N][C][=N][N][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F] | 0.01278 | 0.690785 | 4.329195 |
248,892 | CC(C)[C@@H](CNC(=O)C1C(C)(C)C1(C)C)N1CC[NH+](C)CC1
| [C][C][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch1][Branch1][C][C][C][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1] | 0.6397 | 0.796104 | 4.288869 |
248,893 | CC(C)(C)C(=O)N1CCC(c2ccc(F)cc2)CC1
| [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | 3.5778 | 0.739507 | 1.932815 |
248,894 | CC(C)c1nc(CNC(=O)Nc2ccc(-c3cc[nH]n3)cc2)cs1
| [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][=C][S][Ring2][Ring1][Branch1] | 3.9783 | 0.633444 | 2.614646 |
248,895 | CCc1ccsc1CNS(=O)(=O)c1ccc(CCCl)cc1
| [C][C][C][C][=C][S][C][=Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][C][C][Cl][C][=C][Ring1][=Branch2] | 3.5703 | 0.762035 | 2.404918 |
248,896 | Cc1noc(C)c1[C@H](C)CC(=O)N1CCOC[C@H]1C1CC1
| [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1] | 2.42244 | 0.854937 | 3.558266 |
248,897 | Cc1nc(SCC(=O)Nc2ccccc2O)n(-c2ccccc2)c1C
| [C][C][N][=C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring2][Ring1][#Branch1][C] | 3.92554 | 0.520679 | 2.050276 |
248,898 | CC1(C)C([NH2+]C[C@H](N)c2ccccc2)C1(C)C
| [C][C][Branch1][C][C][C][Branch1][#C][NH2+1][C][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][Branch1][C][C][C] | 1.6844 | 0.822831 | 3.68689 |
248,899 | Cc1cc(CN(C)Cc2cc(=O)n3c(C)csc3[nH+]2)no1
| [C][C][=C][C][Branch2][Ring1][#Branch2][C][N][Branch1][C][C][C][C][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][=C][S][C][Ring1][=Branch1][=NH1+1][Ring1][O][=N][O][Ring2][Ring1][Ring2] | 1.41194 | 0.738492 | 3.783781 |
Subsets and Splits