SMILES stringlengths 19 90 | Deep SMILES stringlengths 17 95 | SELFIES stringlengths 75 279 | SAFE stringlengths 19 104 | Group SELFIES stringlengths 73 282 | DBPP float64 0 1 | RA float64 0 0.99 | SYBA float64 -89.22 201 | QED float64 0.14 0.95 | SA float64 1.5 6.28 | NP float64 -3.66 2.11 | logP float64 -4.52 3.94 | Weight float64 250 350 | Rings float64 0 7 | gsk3b_current float64 0 0 | jnk3_current float64 0 0.41 | drd2_current float64 0 1 | Celecoxib float64 0 0.4 | Troglitazone float64 0.02 0.28 | Thiothixene float64 0.01 0.4 | Aripiprazole float64 0.1 0.69 | Albuterol float64 0.08 0.7 | Mestranol float64 0.02 0.47 | Median 1 float64 0 0.24 | Median 2 float64 0 0.23 | c7h8n2o2 float64 0 0.65 | c9h10n2o2pf2cl float64 0 0.83 | Osimertinib float64 0 0.8 | Fexofenadine float64 0 0.68 | Ranolazine float64 0 0.17 | Perindopril float64 0 0.48 | Amlodipine float64 0 0.55 | Sitagliptin float64 0 0.47 | Zaleplon float64 0 0.58 | valsartan_smarts float64 0 0 | Deco Hop float64 0.5 0.87 | Scaffold Hop float64 0.07 0.51 | Penalized logP float64 -33.39 2.7 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C=CC(C)(C)C(=O)N1CCC2(CC1)CN(CCc1cccs1)C2 | C=CCC)C)C=O)NCCCCC6))CNCCccccs5)))))))C4 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=N] | N13CCC2(CC1)CN4C2.C=CC(C)(C)C3=O.c15cccs1.C4C5 | [C][=C][C][Branch][C][pop][Branch][C][pop][C][=Branch][=O][pop][N][C][C][C][Branch][C][C][Ring1][=Branch][pop][C][N][Branch][C][C][C][=C][C][=C][S][Ring1][Branch][pop][C][Ring1][S] | 0.017831 | 0.6777 | 56.221167 | 0.771417 | 3.345898 | -1.222148 | 3.4272 | 332.513 | 3 | 0 | 0.05 | 0.447504 | 0.071429 | 0.111111 | 0.18254 | 0.31694 | 0.212766 | 0.232751 | 0.078023 | 0.090847 | 0 | 0 | 0.000225 | 0.000382 | 0.02743 | 0.120087 | 0.318689 | 0 | 0.000205 | 0 | 0.759777 | 0.348107 | 0.49426 |
CC[C@H](COC)NC(=O)N1CC2(CCCC2)[C@@H]1C(C)C | CC[C@H]COC)))NC=O)NCCCCCC5))))[C@@H]4CC)C | [C][C][C@H1][Branch1][Ring2][C][O][C][N][C][=Branch1][C][=O][N][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C@@H1][Ring1][Branch2][C][Branch1][C][C][C] | N14CC2(CCCC2)[C@@H]17.CC[C@@H]6C5.C34=O.C7(C)C.O5C.N36 | [C][C][CH1][Branch][C][O][C][pop][N][C][=Branch][=O][pop][N][C][C][Branch][C][C][C][C][Ring1][Branch][pop][CH1][Branch][C][Branch][C][pop][C][pop][Ring1][O] | 0.002661 | 0.250917 | 16.477302 | 0.841887 | 4.154506 | 0.159428 | 3.0216 | 282.428 | 2 | 0 | 0 | 0.000865 | 0.02439 | 0.101563 | 0.085271 | 0.218579 | 0.148148 | 0.207018 | 0.142698 | 0.059459 | 0 | 0 | 0.00523 | 0.0096 | 0.034643 | 0.008655 | 0.116334 | 0 | 0.000013 | 0 | 0.752347 | 0.336879 | -0.758633 |
CCCCN1CCO[C@H]2CCN(C(=O)c3cn(C)nn3)C[C@H]21 | CCCCNCCO[C@H]CCNC=O)ccnC)nn5))))))C[C@H]6%10 | [C][C][C][C][N][C][C][O][C@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1][C][C@H1][Ring1][=C][Ring2][Ring1][C] | N15CCO[C@H]2CCN4C[C@H]21.c16cn(C)nn1.CCCC5.C46=O | [C][C][C][C][N][C][C][O][CH1][C][C][N][Branch][C][=Branch][=O][pop][C][=C][N][Branch][C][pop][N][=N][Ring1][=Branch][pop][C][CH1][Ring2][Ring1][Branch][Ring1][P] | 0.019339 | 0.809408 | 47.687727 | 0.811816 | 3.457966 | -1.604062 | 0.5305 | 307.398 | 3 | 0 | 0.02 | 0.015355 | 0.046875 | 0.07971 | 0.129771 | 0.292683 | 0.136054 | 0.237624 | 0.101622 | 0.097483 | 0 | 0 | 0.129422 | 0.162937 | 0.002528 | 0.154088 | 0.306186 | 0.000016 | 0.003075 | 0 | 0.768464 | 0.361234 | -1.659749 |
C[S@@](=N)(=O)c1ccc(NC(=O)NC(CF)CF)cc1 | C[S@@]=N)=O)ccccNC=O)NCCF))CF))))))cc6 | [C][S@@][=Branch1][C][=N][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][F][C][F][C][=C][Ring1][#C] | C[S@@](=N)(=O)c1ccc5cc1.C4(CF)CF.C23=O.N25.N34 | [C][S][=Branch][=N][pop][=Branch][=O][pop][C][=C][C][=C][Branch][N][C][=Branch][=O][pop][N][C][Branch][C][F][pop][C][F][pop][C][=C][Ring2][Ring1][C] | 0.069872 | 0.751709 | 50.148687 | 0.776552 | 3.138549 | -1.313614 | 2.15117 | 291.323 | 1 | 0 | 0 | 0.000224 | 0.196078 | 0.122951 | 0.162393 | 0.309524 | 0.329004 | 0.126984 | 0.031607 | 0.092155 | 0.000005 | 0.062937 | 0.381959 | 0.445992 | 0.029587 | 0.103822 | 0.006673 | 0.18296 | 0.006701 | 0 | 0.77405 | 0.369675 | -0.146616 |
O=C(CCn1cnnn1)NCC1(O)CN(Cc2cccnc2)C1 | O=CCCncnnn5)))))))NCCO)CNCccccnc6)))))))C4 | [O][=C][Branch1][#Branch2][C][C][N][C][=N][N][=N][Ring1][Branch1][N][C][C][Branch1][C][O][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][N] | C17(O)CN5C1.c18cccnc1.O=C3CC6.n16cnnn1.N34.C47.C58 | [O][=C][Branch][C][C][N][C][=N][N][=N][Ring1][Branch][pop][N][C][C][Branch][O][pop][C][N][Branch][C][C][=C][C][=C][N][=C][Ring1][=Branch][pop][C][Ring1][#C] | 0.002372 | 0.902857 | 89.415181 | 0.661424 | 2.678764 | -2.02468 | -1.1787 | 317.353 | 3 | 0 | 0 | 0.00235 | 0.07874 | 0.101449 | 0.126866 | 0.285714 | 0.275362 | 0.178427 | 0.042563 | 0.07758 | 0 | 0.000006 | 0.719409 | 0.52578 | 0.000144 | 0.295468 | 0.329435 | 0 | 0.040196 | 0 | 0.787294 | 0.389689 | -1.916558 |
Cn1nccc1C(=O)N[C@@H]1CCC[C@H]1CNCc1nc(C2CC2)no1 | Cnnccc5C=O)N[C@@H]CCC[C@H]5CNCcncCCC3)))no5 | [C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2] | Cn1nccc17.[C@@H]16CCC[C@H]19.c18nc%10no1.C37=O.C1%10CC1.N36.C49.N45.C58 | [C][N][N][=C][C][=C][Branch][C][=Branch][=O][pop][N][CH1][C][C][C][CH1][Branch][C][N][C][C][=N][C][Branch][C][C][C][Ring1][Ring1][pop][=N][O][Ring1][O][pop][Ring1][Branch][pop][Ring1][Branch] | 0.003572 | 0.865327 | 87.293852 | 0.787128 | 3.484994 | -1.851067 | 1.3688 | 344.419 | 4 | 0 | 0.01 | 0.016944 | 0.075188 | 0.097222 | 0.113475 | 0.237037 | 0.226667 | 0.198198 | 0.091734 | 0.096695 | 0 | 0 | 0.688892 | 0.516261 | 0.011735 | 0.391441 | 0.113739 | 0.001744 | 0.007361 | 0 | 0.775791 | 0.372306 | -1.107719 |
Cc1cc(C(=O)NC[C@H]2CCCC[C@H]2NC(=O)c2ccc[nH]2)ns1 | CcccC=O)NC[C@H]CCCC[C@H]6NC=O)cccc[nH]5))))))))))))))))ns5 | [C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][=N][S][Ring2][Ring1][#Branch1] | [C@H]19CCCC[C@H]16.Cc1cc7ns1.c18ccc[nH]1.C37=O.C48=O.N35.C59.N46 | [C][C][=C][C][Branch][C][=Branch][=O][pop][N][C][CH1][C][C][C][C][CH1][Branch][N][C][=Branch][=O][pop][C][=C][C][=C][N][Ring1][Branch][pop][Ring1][=Branch][pop][=N][S][Ring2][Ring1][=N] | 0.002801 | 0.735006 | 69.097659 | 0.777238 | 3.637615 | -0.781265 | 2.49822 | 346.456 | 3 | 0 | 0.01 | 0.001549 | 0.111111 | 0.131387 | 0.140741 | 0.304462 | 0.233677 | 0.20653 | 0.088889 | 0.103036 | 0 | 0 | 0.426946 | 0.536849 | 0.050009 | 0.420084 | 0.39841 | 0.039468 | 0.060112 | 0 | 0.770131 | 0.363753 | -0.5034 |
COC[C@@](C)(O)C(=O)NCC1(C(=O)OC)CCOCC1 | COC[C@@]C)O)C=O)NCCC=O)OC)))CCOCC6 | [C][O][C][C@@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][O][C][C][Ring1][#Branch2] | C4[C@@](C)(O)C3=O.C167CCOCC1.C26=O.CO4.N35.C57.O2C | [C][O][C][C][Branch][C][pop][Branch][O][pop][C][=Branch][=O][pop][N][C][C][Branch][C][=Branch][=O][pop][O][C][pop][C][C][O][C][C][Ring1][=N] | 0.002909 | 0.204321 | 38.196554 | 0.63844 | 3.472816 | 0.099424 | -0.5302 | 289.328 | 1 | 0 | 0 | 0.001584 | 0.033058 | 0.111111 | 0.085938 | 0.246499 | 0.149813 | 0.179156 | 0.105839 | 0.055046 | 0 | 0 | 0.615461 | 0.464935 | 0.000476 | 0.007512 | 0.006586 | 0 | 0.002203 | 0 | 0.760404 | 0.349055 | -2.417077 |
CC(C)(C)OC(=O)N1CCN(C(=O)NCCNC(=O)C2CC2)CC1 | CCC)C)OC=O)NCCNC=O)NCCNC=O)CCC3)))))))))CC6 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][P] | N14CCN5CC1.CC8(C)C.C34=O.C56=O.C9C%10.C7%11=O.C1%11CC1.O38.N69.N7%10 | [C][C][Branch][C][pop][Branch][C][pop][O][C][=Branch][=O][pop][N][C][C][N][Branch][C][=Branch][=O][pop][N][C][C][N][C][=Branch][=O][pop][C][C][C][Ring1][Ring1][pop][C][C][Ring2][Ring1][Ring2] | 0.045016 | 0.936934 | 138.70067 | 0.739893 | 2.092533 | -1.540553 | 0.7749 | 340.424 | 2 | 0 | 0.01 | 0.003561 | 0.038168 | 0.078571 | 0.12782 | 0.20202 | 0.133333 | 0.120664 | 0.105882 | 0.07431 | 0 | 0 | 0.543146 | 0.470765 | 0.004611 | 0.008692 | 0.116784 | 0.000019 | 0.000062 | 0 | 0.754967 | 0.340839 | 0.148796 |
C[C@@H](c1nnnn1C)N(CCNC(=O)[C@@H]1CCCN1C)C1CC1 | C[C@@H]cnnnn5C))))))NCCNC=O)[C@@H]CCCN5C))))))))))CCC3 | [C][C@@H1][Branch1][=Branch2][C][=N][N][=N][N][Ring1][Branch1][C][N][Branch1][S][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1] | c18nnnn1C.[C@@H]17CCCN1C.C[C@H]38.N346.C4C5.C27=O.C16CC1.N25 | [C][CH1][Branch][C][=N][N][=N][N][Branch][C][pop][Ring1][Branch][pop][N][Branch][C][C][N][C][=Branch][=O][pop][CH1][C][C][C][N][Branch][C][pop][Ring1][Branch][pop][C][C][C][Ring1][Ring1] | 0.010561 | 0.355668 | 44.862998 | 0.758228 | 3.548291 | -1.751713 | -0.0541 | 321.429 | 3 | 0 | 0.01 | 0.008918 | 0.038462 | 0.071429 | 0.120301 | 0.26455 | 0.12 | 0.174312 | 0.133601 | 0.083091 | 0 | 0 | 0.38815 | 0.368848 | 0.001059 | 0.16671 | 0.276289 | 0 | 0.000144 | 0 | 0.772335 | 0.367083 | -2.175693 |
C[C@H](N[C@H]1CC[C@@H](CN)C1)c1ccnn1-c1ccccc1 | C[C@H]N[C@H]CC[C@@H]CN))C5))))))cccnn5-cccccc6 | [C][C@H1][Branch1][=N][N][C@H1][C][C][C@@H1][Branch1][Ring1][C][N][C][Ring1][#Branch1][C][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | [C@H]13CC[C@@H]5C1.c14ccnn16.c16ccccc1.C[C@H]24.N23.C5N | [C][CH1][Branch][N][CH1][C][C][CH1][Branch][C][N][pop][C][Ring1][#Branch][pop][C][=C][C][=N][N][Branch][C][=C][C][=C][C][=C][Ring1][=Branch][pop][Ring1][Branch] | 0.074667 | 0.385883 | 24.942204 | 0.887213 | 3.398282 | -1.035604 | 2.6503 | 284.407 | 3 | 0 | 0 | 0.050886 | 0.168142 | 0.105263 | 0.177419 | 0.297521 | 0.310078 | 0.194794 | 0.108366 | 0.105944 | 0 | 0 | 0.044811 | 0.086653 | 0.037004 | 0.344447 | 0.374828 | 0.002172 | 0.018983 | 0 | 0.775634 | 0.372069 | -0.110236 |
CCOC(=O)[C@@H](C[C@H]1CCCO1)NC(=O)Cn1nc(C)n(C)c1=O | CCOC=O)[C@@H]C[C@H]CCCO5))))))NC=O)CnncC)nC)c5=O | [C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][N][Branch1][C][C][C][Ring1][#Branch1][=O] | n16nc(C)n(C)c1=O.C2(=O)[C@H]5C7.[C@H]17CCCO1.C3(=O)C6.CC4.O24.N35 | [C][C][O][C][=Branch][=O][pop][CH1][Branch][C][CH1][C][C][C][O][Ring1][Branch][pop][N][C][=Branch][=O][pop][C][N][N][=C][Branch][C][pop][N][Branch][C][pop][C][=Branch][=O][pop][Ring1][#Branch] | 0.00104 | 0.857123 | 70.890264 | 0.67161 | 3.352856 | -1.041845 | -0.49278 | 340.38 | 2 | 0 | 0.01 | 0.000896 | 0.070313 | 0.117647 | 0.110294 | 0.260417 | 0.132013 | 0.164502 | 0.117065 | 0.104036 | 0 | 0 | 0.673274 | 0.468165 | 0.000551 | 0.198945 | 0.152628 | 0 | 0.003859 | 0 | 0.780397 | 0.379266 | -2.247068 |
C#CCNC(=O)CN1CCCN(C(=O)CC(=O)OC)CC1 | C#CCNC=O)CNCCCNC=O)CC=O)OC)))))CC7 | [C][#C][C][N][C][=Branch1][C][=O][C][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][C][C][Ring1][=C] | N16CCCN4CC1.C4(=O)CC2=O.C3(=O)C6.C#CC5.N35.O2C | [C][#C][C][N][C][=Branch][=O][pop][C][N][C][C][C][N][Branch][C][=Branch][=O][pop][C][C][=Branch][=O][pop][O][C][pop][C][C][Ring1][P] | 0.020172 | 0.927579 | 94.509426 | 0.39285 | 2.364079 | -1.858092 | -1.1668 | 295.339 | 1 | 0 | 0 | 0.003889 | 0.032 | 0.058824 | 0.134921 | 0.319088 | 0.097222 | 0.173028 | 0.054209 | 0.070186 | 0 | 0.000002 | 0.372277 | 0.394735 | 0.000146 | 0.008305 | 0.005979 | 0 | 0.02557 | 0 | 0.756729 | 0.343502 | -5.026969 |
CCc1nsc(NC[C@@H](NC(=O)CC2CC2)C2CCCC2)n1 | CCcnscNC[C@@H]NC=O)CCCC3))))))CCCCC5))))))))n5 | [C][C][C][=N][S][C][Branch2][Ring1][Branch2][N][C][C@@H1][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1][C][C][C][C][C][Ring1][Branch1][=N][Ring2][Ring1][Ring2] | c17nsc6n1.C18CCCC1.C4[C@@H]58.C3(=O)C9.C19CC1.CC7.N46.N35 | [C][C][C][=N][S][C][Branch][N][C][CH1][Branch][N][C][=Branch][=O][pop][C][C][C][C][Ring1][Ring1][pop][C][C][C][C][C][Ring1][Branch][pop][=N][Ring2][Ring1][#Branch] | 0.001357 | 0.848421 | 85.800469 | 0.771948 | 3.264198 | -1.096035 | 2.9875 | 322.478 | 3 | 0 | 0 | 0.004628 | 0.03876 | 0.071942 | 0.080292 | 0.229167 | 0.182456 | 0.171021 | 0.101622 | 0.065645 | 0 | 0 | 0.103804 | 0.20573 | 0.062168 | 0.167459 | 0.292013 | 0.000899 | 0.001586 | 0 | 0.768306 | 0.360996 | 0.285723 |
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