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
|
|---|---|---|---|---|---|
249,000 | O=C(/C=C/c1ccccc1)c1c([O-])[nH]c(=O)n(CCc2ccccc2)c1=O
| [O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O-1][NH1][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O] | 1.749 | 0.538444 | 2.519908 |
249,001 | C[C@@H]1Nc2ncnn2[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)Nc1ccccc1
| [C][C@@H1][N][C][=N][C][=N][N][Ring1][Branch1][C@@H1][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C@H1][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.8446 | 0.528983 | 3.646746 |
249,002 | CC(C)([C@@H](O)CC1CCC1)[NH+]1CCCCCC1
| [C][C][Branch1][C][C][Branch1][N][C@@H1][Branch1][C][O][C][C][C][C][C][Ring1][Ring2][NH1+1][C][C][C][C][C][C][Ring1][#Branch1] | 1.775 | 0.774642 | 4.402551 |
249,003 | COc1ccccc1CCC(=O)c1cccc(F)c1
| [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | 3.6498 | 0.744873 | 1.648118 |
249,004 | C[C@@H](Oc1ccccc1C#N)C(=O)NCC1(c2cccc(Cl)c2)CCOCC1
| [C][C@@H1][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][O][C][C][Ring1][=N] | 3.84358 | 0.776663 | 2.883254 |
249,005 | COc1cccc2c1OC(C)(C)N1N=C(c3cc(Cl)ccc3O)C[C@@H]21
| [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][N][N][=C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C@@H1][Ring2][Ring1][Ring1][Ring1][=N] | 4.3338 | 0.831296 | 3.158204 |
249,006 | C[C@@H]1c2ccccc2CCN1C(=O)NC[C@H]1CCCN(c2ncccn2)C1
| [C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N] | 3.0219 | 0.898385 | 3.117535 |
249,007 | Cc1ccc(NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c(C)c1
| [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | 2.37074 | 0.879932 | 2.219492 |
249,008 | CC(C)c1cc(C(=O)N(C)C2CCN(C(=O)OC(C)(C)C)CC2)n[nH]1
| [C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][=N][NH1][Ring2][Ring1][=Branch1] | 3.0046 | 0.899258 | 2.599759 |
249,009 | CC(=O)NC1(c2noc(-c3scnc3C3CC3)n2)CCCCCC1
| [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][=N][O][C][Branch1][=N][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][=N][Ring1][=N][C][C][C][C][C][C][Ring2][Ring1][Ring2] | 3.7561 | 0.827747 | 3.073769 |
249,010 | COc1ccc(NC(=O)C(=O)N2C[C@H](C)S[C@@H](C)C2)cc1Cl
| [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][S][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][Cl] | 2.6395 | 0.836499 | 3.143393 |
249,011 | CN(CC1CC[NH+](C)CC1)C(=O)[C@@H]1SCCc2ccccc21
| [C][N][Branch1][=N][C][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][S][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | 1.4001 | 0.9204 | 4.288752 |
249,012 | C[C@@](O)(CNC(=O)c1c(F)cccc1Cl)c1cccs1
| [C][C@@][Branch1][C][O][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][S][Ring1][Branch1] | 3.1781 | 0.897434 | 2.881489 |
249,013 | Cc1ccc(/C=N/c2ccc(N(C)C)cc2)cc1
| [C][C][=C][C][=C][Branch2][Ring1][C][/C][=N][/C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring1][P] | 3.81162 | 0.719553 | 1.941605 |
249,014 | COc1ccc(C(=O)N(Cc2cccnc2)c2nc3c(C)cccc3s2)cc1OC
| [C][O][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch2][O][C] | 4.86392 | 0.426986 | 2.205666 |
249,015 | CCc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
| [C][C][C][=C][C][=C][Branch2][Ring1][Branch1][/C][=C][\C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | 4.3951 | 0.778963 | 1.997811 |
249,016 | COc1cc(OC)cc([C@H]2CC[NH+](CC(=O)NCc3ccco3)C2)c1
| [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][Branch2][C@H1][C][C][NH1+1][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][#C][=C][Ring2][Ring1][#Branch1] | 0.9854 | 0.796561 | 3.996579 |
249,017 | COC(=O)CNC(=O)[C@H](C)N1CCC[NH+](Cc2ccc(C#N)cc2)CC1
| [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][C][NH1+1][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][S] | -0.67342 | 0.686471 | 4.014873 |
249,018 | COc1ccc(C)cc1[N-]S(=O)(=O)c1cncc(F)c1
| [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | 2.93182 | 0.861411 | 3.219646 |
249,019 | COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1ccc(F)cc1
| [C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | 3.5802 | 0.756037 | 1.934536 |
249,020 | Fc1cccc([C@@H]2CCC[NH+]2Cc2nc(Cc3ccccc3)no2)c1
| [F][C][=C][C][=C][C][Branch2][Ring1][O][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][N][=C][Ring2][Ring1][Branch2] | 2.7195 | 0.774113 | 3.965921 |
249,021 | CCN(CC)C(=O)c1ccc(NC(=O)[C@@]2(C)Cc3ccccc3C(=O)O2)cc1
| [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][N][C][=C][Ring2][Ring1][Branch1] | 3.2789 | 0.794372 | 2.695283 |
249,022 | Cc1cc(CN2CCN(C(=O)NCC(=O)Nc3ccc(Cl)cc3)CC2)no1
| [C][C][=C][C][Branch2][Ring2][Ring2][C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][=N][O][Ring2][Ring1][#Branch2] | 2.10232 | 0.81738 | 2.130569 |
249,023 | O=C(c1ccc(Cl)cc1)c1ccc(C2OCCO2)cc1
| [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch2][C][O][C][C][O][Ring1][Branch1][C][=C][Ring1][O] | 3.6164 | 0.788718 | 1.956316 |
249,024 | O=C1N[C@]2(C(=O)Nc3c(F)cc(Cl)cc32)N2CCCC[C@H]12
| [O][=C][N][C@][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring1][N][N][C][C][C][C][C@H1][Ring2][Ring1][Ring2][Ring1][=Branch1] | 1.5683 | 0.771466 | 4.230034 |
249,025 | Cc1cnc([C@H](C)NC(=O)N(CC[NH+](C)C)C[C@@H]2CCCO2)s1
| [C][C][=C][N][=C][Branch2][Ring1][N][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C][C@@H1][C][C][C][O][Ring1][Branch1][S][Ring2][Ring1][=Branch1] | 0.84762 | 0.785073 | 4.279742 |
249,026 | O=C(Oc1cccc(F)c1)c1ccc(N2CCNC2=O)cc1
| [O][=C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][=C][Ring1][N] | 2.5745 | 0.698259 | 2.014574 |
249,027 | Cc1nn2c(-c3cccc(F)c3)nnc2s1
| [C][C][=N][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][N][=C][Ring1][N][S][Ring1][#C] | 2.30032 | 0.649585 | 2.287617 |
249,028 | O=C(CCn1ccccc1=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1
| [O][=C][Branch1][N][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][N][C][C][C][NH1+1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C] | 1.2555 | 0.808728 | 3.262385 |
249,029 | CN(C)C(=S)SS(=O)(=O)c1cccc2ccccc12
| [C][N][Branch1][C][C][C][=Branch1][C][=S][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | 3.1082 | 0.621084 | 2.51684 |
249,030 | CCN(Cc1cccs1)C(=O)Nc1cc(C)nn1Cc1ccccc1
| [C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 4.35532 | 0.685031 | 2.270924 |
249,031 | Cc1nc(C)c(CC(=O)NN=C(c2ccccc2)c2ccccc2)c(=O)[nH]1
| [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][O][C][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][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch2] | 2.49804 | 0.540661 | 2.388686 |
249,032 | Cc1cc(C)n2nc(C(=O)N(C)Cc3ccc(OC(F)(F)F)cc3)nc2n1
| [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][N][=C][Ring2][Ring1][Branch1][N][=Ring2][Ring1][#Branch2] | 2.91194 | 0.691103 | 2.471841 |
249,033 | CC(C)(C)c1nc(C[NH+]2CCC[C@H]2c2nnc3ccccn23)no1
| [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][=Branch1][C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][O][Ring2][Ring1][Ring2] | 1.3298 | 0.794217 | 4.55513 |
249,034 | CCN(c1[nH+]cnc(N(C)C)c1N)c1cccc2ccccc12
| [C][C][N][Branch1][P][C][=NH1+1][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | 2.8551 | 0.798997 | 3.294466 |
249,035 | NNc1cc(COCc2ccc(Cl)cc2)ccc1[N+](=O)[O-]
| [N][N][C][=C][C][Branch1][#C][C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][S][N+1][=Branch1][C][=O][O-1] | 3.2506 | 0.477616 | 2.089129 |
249,036 | CCOC(=O)[C@@H](F)Oc1ccccc1C
| [C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][F][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | 2.23252 | 0.719592 | 2.626336 |
249,037 | O=C(/C=C/c1ccco1)N1CCCc2cccc(F)c21
| [O][=C][Branch1][#Branch2][/C][=C][/C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring1][O] | 3.4113 | 0.768349 | 2.472434 |
249,038 | CCNC(=O)N1CC[C@H]([NH2+][C@H](C)CCc2ccccc2F)C1
| [C][C][N][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][P][NH2+1][C@H1][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][P] | 1.514 | 0.830071 | 3.849506 |
249,039 | CNC(=O)[C@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1
| [C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][O][C][=N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][C][=Ring1][O][C][=Branch1][C][=O][NH1][Ring1][S][C][Ring2][Ring1][=Branch1] | 2.614 | 0.742703 | 3.025096 |
249,040 | Cc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C)cc1
| [C][C][=C][C][=C][Branch2][Ring1][=C][C@H1][C][=C][Branch1][P][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][=Branch1][C][=O][N][Ring1][S][C][C][=C][Ring2][Ring1][#Branch1] | 3.92982 | 0.651962 | 2.651913 |
249,041 | C[C@H](c1ccccn1)[C@@H](Br)c1ccc2c(c1)CCC2
| [C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C@@H1][Branch1][C][Br][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | 4.81 | 0.708098 | 3.077154 |
249,042 | c1cncc(-c2noc(CN3CCO[C@@H](Cn4cncn4)C3)n2)c1
| [C][=C][N][=C][C][Branch2][Ring1][#C][C][=N][O][C][Branch2][Ring1][Ring2][C][N][C][C][O][C@@H1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][N][=N][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2] | 0.6241 | 0.685444 | 3.018869 |
249,043 | CC[C@@H]1C[C@@](O)(Cc2[nH+]c3ccccc3n2C)CCO1
| [C][C][C@@H1][C][C@@][Branch1][C][O][Branch1][S][C][C][=NH1+1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][O][Ring2][Ring1][C] | 1.855 | 0.935219 | 4.429711 |
249,044 | COc1ccccc1NC(=O)CC[C@@H]1N=C(O)N(Cc2ccco2)C1=O
| [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C@@H1][N][=C][Branch1][C][O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][N][=O] | 2.3319 | 0.792274 | 2.991435 |
249,045 | CCCN(C[C@@H]1CN(C)CCO1)c1ccc(N)cc1
| [C][C][C][N][Branch1][=N][C][C@@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | 1.8158 | 0.828512 | 2.893139 |
249,046 | CCN(C(=O)Nc1ccc(F)nc1)[C@@H]1CCS(=O)(=O)C1
| [C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] | 1.2616 | 0.862452 | 2.953005 |
249,047 | C=CC[NH+](CC(=O)[O-])Cc1ccnc(C#N)c1
| [C][=C][C][NH1+1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=C][C][=N][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | -1.72592 | 0.626276 | 4.857974 |
249,048 | COc1ccc(C)cc1C1(CNS(=O)(=O)N2CCCCCC2)CCOCC1
| [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][C][O][C][C][Ring2][Ring1][C] | 2.76222 | 0.798379 | 2.552758 |
249,049 | CCNC(=O)N1CC[C@@H]([NH2+][C@@H](C)C(c2ccccc2)c2ccccc2)C1
| [C][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][=Branch2][NH2+1][C@@H1][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1] | 2.5742 | 0.822845 | 3.596746 |
249,050 | Cc1ncccc1NC(=O)NC[C@H]1CCC[C@H]1C(=O)[O-]
| [C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O-1] | 0.67772 | 0.860075 | 3.43134 |
249,051 | O=C(NC[C@@H](c1cccs1)[NH+]1CCCC1)c1ccc([O-])nn1
| [O][=C][Branch2][Ring1][Ring2][N][C][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][O-1][N][=N][Ring1][#Branch1] | -0.2385 | 0.824012 | 4.62967 |
249,052 | CSC[C@@H]1CCN(C(=O)CC2CN(C(=O)OC(C)(C)C)C2)C1
| [C][S][C][C@@H1][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][C][Ring2][Ring1][Ring1] | 2.4549 | 0.794914 | 2.998788 |
249,053 | Cc1ccc(C)c(S(=O)(=O)Nc2cc(Cl)c3oc(=O)sc3c2)c1
| [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][O][C][=Branch1][C][=O][S][C][Ring1][=Branch1][=C][Ring1][O][=C][Ring2][Ring1][=Branch1] | 3.92554 | 0.733095 | 2.479744 |
249,054 | COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1/N=C/c1c(C)nn(-c2ccccc2)c1O
| [C][O][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][P][/N][=C][/C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][O] | 4.75474 | 0.357876 | 2.559241 |
249,055 | COc1c(N)cc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1Cl
| [C][O][C][=C][Branch1][C][N][C][=C][Branch2][Ring1][Ring2][C][=N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O][Ring1][O][C][=C][Ring2][Ring1][C][Cl] | 5.0458 | 0.634603 | 2.482805 |
249,056 | O=c1c2ccccc2cnn1C/C([O-])=N/c1nc([C@H]2CCCO2)n[nH]1
| [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][#Branch2][C][/C][Branch1][C][O-1][=N][/C][=N][C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][=N][NH1][Ring1][#Branch2] | 0.4566 | 0.555497 | 3.766913 |
249,057 | O=C(/C=C(\c1ccccc1)C(F)(F)F)NC[C@H]1CCN(c2ccccc2)C1
| [O][=C][Branch2][Ring1][Branch1][/C][=C][Branch1][=Branch2][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][C@H1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O] | 4.275 | 0.760452 | 2.73381 |
249,058 | Cc1ccc([C@H]2C[NH2+]C[C@H](C3CC3)O2)cc1F
| [C][C][=C][C][=C][Branch1][S][C@H1][C][NH2+1][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][=Branch2][C][=C][Ring1][#C][F] | 1.54742 | 0.835664 | 4.233229 |
249,059 | CC1(CNC(=O)Cc2cccs2)Cc2ccccc2C1
| [C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | 3.2119 | 0.90402 | 2.448886 |
249,060 | CCC[NH2+]C[C@H]1CCCO[C@@H]1c1ccc(OC(C)C)cc1
| [C][C][C][NH2+1][C][C@H1][C][C][C][O][C@@H1][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | 2.9149 | 0.777579 | 3.879932 |
249,061 | NC(=O)C[NH+](CC(=O)N1CCC[C@@H](C(F)(F)F)C1)C1CCCC1
| [N][C][=Branch1][C][=O][C][NH1+1][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][C][C][C][C][C][Ring1][Branch1] | 0.1001 | 0.767814 | 4.389734 |
249,062 | CCc1nn(C)c(OC)c1CNC(=O)N1CCN(Cc2ccncc2)CC1
| [C][C][C][=N][N][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | 1.4135 | 0.838502 | 2.512676 |
249,063 | CC1(C)C(=O)NCCN1C(=O)[C@H]1CCC(=O)N(Cc2ccccn2)C1
| [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C] | 0.5572 | 0.885198 | 3.112782 |
249,064 | CN(C)c1cccc([C@H]2CCCN2C[C@H](O)CN2CCOCC2)c1
| [C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C@H1][C][C][C][N][Ring1][Branch1][C][C@H1][Branch1][C][O][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | 1.5826 | 0.86346 | 3.070475 |
249,065 | O=C([O-])CSc1nnc(-c2cccc(Cl)c2)n1CC(=O)[O-]
| [O][=C][Branch1][C][O-1][C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Ring1][N][C][C][=Branch1][C][=O][O-1] | -0.8096 | 0.668109 | 3.039779 |
249,066 | O=C(C1=C([O-])C(=O)N(c2cccnc2)[C@H]1c1ccc2c(c1)OCO2)c1ccc(Cl)cc1
| [O][=C][Branch2][Ring2][#Branch1][C][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][Ring1][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 3.0489 | 0.580414 | 3.155661 |
249,067 | C[C@H]1CCC[C@H]1NC(=O)C(=O)Nc1cnc(-c2ccccc2)s1
| [C][C@H1][C][C][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O] | 3.0534 | 0.840503 | 3.093666 |
249,068 | COCCCNC(=O)c1cc2c3ccccc3n3c(=O)c4c(OC)c(OC)ccc4c(n1)c23
| [C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][#Branch2][C][=Branch1][Branch1][=N][Ring2][Ring1][Branch2][C][=Ring2][Ring1][#Branch1][Ring1][S] | 3.3754 | 0.299243 | 2.60839 |
249,069 | Cc1cccc(C(C)C)c1NC(=O)C(=O)NC[C@H](C)C#N
| [C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][#N] | 2.3328 | 0.83481 | 2.744127 |
249,070 | O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1
| [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N] | 3.4707 | 0.914941 | 2.194976 |
249,071 | COC(=O)c1oc(CN2C[C@H](C)OC[C@@H]2c2ccccc2)cc1C
| [C][O][C][=Branch1][C][=O][C][O][C][Branch2][Ring1][Branch1][C][N][C][C@H1][Branch1][C][C][O][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring2][Ring1][Ring1][C] | 3.33662 | 0.790673 | 3.250208 |
249,072 | COc1ccc(O)c(C(=O)N2CCO[C@@H](C(N)=S)C2)c1
| [C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=S][C][Ring1][=Branch2][=C][Ring2][Ring1][C] | 0.5279 | 0.807103 | 2.877539 |
249,073 | CCc1cccc(C)c1NCc1nc(-c2ccc(Cl)cc2)no1
| [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N] | 4.87292 | 0.694294 | 2.072026 |
249,074 | O=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C\c1ccc(Cl)c([N+](=O)[O-])c1
| [O][=C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][N][Ring1][=C][C][C][/C][Ring1][Branch1][=C][\C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2] | 4.9212 | 0.415719 | 2.603068 |
249,075 | CCOC[C@@H]1CCN(C(=O)N[C@@H]2CCC[NH+](C3CCCCC3)C2)C1
| [C][C][O][C][C@@H1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][C][C][C][NH1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N][C][Ring2][Ring1][Ring2] | 1.4344 | 0.804783 | 4.488879 |
249,076 | Cc1cc(Nc2ccccc2C(=O)[O-])nc(N2CCCCC2)n1
| [C][C][=C][C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | 1.88242 | 0.934124 | 2.516108 |
249,077 | C[C@H](Nc1ccc2c(c1)NC(=O)CO2)C(=O)N1c2ccccc2C[C@H]1C
| [C][C@H1][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][C] | 2.7957 | 0.886519 | 3.138892 |
249,078 | C=CCc1cc(C(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)cc(OC)c1OC
| [C][=C][C][C][=C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][C][C][Ring2][Ring1][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N][O][C] | 2.9157 | 0.551945 | 2.478484 |
249,079 | Cc1ccn2c(=O)c(C(=O)N(C)C[C@@H]3CCCO3)cnc2c1
| [C][C][C][=C][N][C][=Branch1][C][=O][C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][C][C][C][O][Ring1][Branch1][=C][N][=C][Ring1][P][C][=Ring2][Ring1][Branch1] | 1.25392 | 0.865854 | 2.904063 |
249,080 | Cc1ccccc1NC(=O)N1CCN(c2ncccc2C#N)CC1
| [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring1][=C] | 2.6158 | 0.919895 | 2.039605 |
249,081 | Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)Cc3ccc(-n4cnnn4)cc3)C2)nc1
| [C][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][=N] | 1.78552 | 0.698643 | 2.802182 |
249,082 | C[C@@H](CC1CC1)[NH2+][C@H](C)c1ccc(F)cn1
| [C][C@@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][NH2+1][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1] | 2.0337 | 0.816792 | 4.201029 |
249,083 | O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2cccc(F)c2[N+](=O)[O-])CC1
| [O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][C][Ring1][S] | 2.153 | 0.547633 | 2.316319 |
249,084 | COc1ccccc1NC(=O)[C@@]1(c2ccccc2)CC1(Cl)Cl
| [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][Branch1][C][Cl][Cl] | 4.1493 | 0.819264 | 2.669732 |
249,085 | CC[C@H]1CCCC[C@H]1NC(=O)NNC(=O)c1ccc(Cl)cc1OC
| [C][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C] | 3.2614 | 0.714796 | 2.932794 |
249,086 | C[C@H](CNC(=O)NC[C@@H](O)c1ccc(Cl)cc1)C[NH+]1CCCCC1
| [C][C@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][NH1+1][C][C][C][C][C][Ring1][=Branch1] | 1.3775 | 0.603782 | 4.095729 |
249,087 | CCc1cc(C(=O)N[C@@H]2CC(=O)N(Cc3ccccc3Cl)C2)ccn1
| [C][C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][C][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=C][=C][C][=N][Ring2][Ring1][#Branch1] | 2.8283 | 0.888471 | 2.666058 |
249,088 | CCN(CC)c1ccc([C@@H]2Nc3c(C(=O)N4CCC(C)CC4)cccc3[C@H]3C=CC[C@@H]32)cc1
| [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring2][=Branch1][C@@H1][N][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][Ring1][#C][C@H1][C][=C][C][C@@H1][Ring1][Branch1][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N] | 6.2314 | 0.555708 | 3.539336 |
249,089 | COc1ccc(CN2CCN(C(=O)[C@H]3CCC[NH+]3C)CC2)c(OC(C)C)c1
| [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][C][Ring1][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch2] | 0.8037 | 0.810991 | 3.835768 |
249,090 | CC(=O)NCC[C@H]1CN(Cc2cc3ccccc3[nH]c2=O)CCO1
| [C][C][=Branch1][C][=O][N][C][C][C@H1][C][N][Branch1][P][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][C][C][O][Ring2][Ring1][C] | 1.2551 | 0.876021 | 2.757532 |
249,091 | O=C(CNC(=O)NCCCN1CCCCCC1=O)Nc1ccc(F)c(F)c1
| [O][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | 1.9952 | 0.633466 | 2.161924 |
249,092 | C#CCOc1ccc(F)cc1NC(=O)C(=O)N[C@@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12
| [C][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C@H1][C][C@@H1][Ring1][Branch1][C@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][Branch2] | 2.7171 | 0.629593 | 4.566945 |
249,093 | COc1ccc(CNc2nnc3n2CCCCC3)c(OC)c1
| [C][O][C][=C][C][=C][Branch1][P][C][N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | 2.6338 | 0.916687 | 2.330784 |
249,094 | COc1ccc(C[NH+]2CCCn3nc(CNC(=O)N(C)C)cc3C2)cc1C
| [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][NH1+1][C][C][C][N][N][=C][Branch1][N][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][C][Ring1][P][C][=C][Ring2][Ring1][Branch2][C] | 0.96012 | 0.833757 | 4.033255 |
249,095 | CSC[C@@H]1CCN(c2nccc(OCc3ccccc3)n2)C1
| [C][S][C][C@@H1][C][C][N][Branch2][Ring1][Branch1][C][=N][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C][C][Ring2][Ring1][Ring1] | 3.2449 | 0.804861 | 2.793062 |
249,096 | Cc1ccc([C@@H]2CSCCN2C(=O)C[NH+](C)Cc2nnc(C)n2C)cc1
| [C][C][=C][C][=C][Branch2][Ring1][=C][C@@H1][C][S][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][=Branch2] | 0.76334 | 0.853782 | 4.153654 |
249,097 | C[C@@H]1CCC[C@@](O)(c2ccc(Cl)cc2F)CC1
| [C][C@@H1][C][C][C][C@@][Branch1][C][O][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][C][Ring1][S] | 4.2669 | 0.7141 | 2.976134 |
249,098 | C[C@@H](CC[NH2+]C1CCC(c2ccccc2)CC1)[S@](C)=O
| [C][C@@H1][Branch2][Ring1][=Branch1][C][C][NH2+1][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][S@][Branch1][C][C][=O] | 2.4333 | 0.858656 | 4.237915 |
249,099 | CC1(C)C[NH+](CC(=O)Nc2nc3c(s2)CCCC3)CCS1
| [C][C][Branch1][C][C][C][NH1+1][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][S][Ring2][Ring1][Ring2] | 1.3707 | 0.891347 | 4.349783 |
Subsets and Splits