smiles stringlengths 1 2.07k | logp float64 -189.89 171 | sascore float64 1 10 | mol_weight float64 0.02 125 |
|---|---|---|---|
C1=CC(=CC(=C1)OC2=CC=C(C=C2)[N+](=O)[O-])C(=O)NC3=CC(=CC(=C3)C(=O)O)C(=O)O | 4.0358 | 2.052243 | 4.22075 |
CN1C[C@@H](C(=O)NC[C@H]2CCN2Cc2cnon2)CC1=O | -0.7616 | 3.828152 | 2.931488 |
C[C@@H]1CCCN1CCc1ccc2nc(-c3cn4c(n3)SCC4)ccc2c1 | 4.2308 | 3.150003 | 3.641722 |
CCc1ccn(CC(C)C)n1 | 2.1015 | 2.416323 | 1.521313 |
Cc1c(C(=O)N2C[C@@H]3C(CF)[C@@H]3C2)cnn1-c1nn2cccc2c(=O)[nH]1 | 0.80422 | 4.171874 | 3.561397 |
C/C(=N\NC(=N)S)/C(C)(C)CC(=O)[O] | 1.18987 | 4.029709 | 2.160807 |
COc1ccc(CCBr)cc1C#N | 2.50428 | 2.177124 | 2.389946 |
COC1=CC=C(C=C1)C(=O)NCC(=O)N2CCOCC2 | 0.2838 | 1.714951 | 2.781267 |
CC(C)(C)S(=O)(=O)C1=C(N2C(=C(C=N2)C3=CC=C(C=C3)Cl)N=C1)N | 3.2041 | 2.611457 | 3.640761 |
O=C1CCc2cc(-c3cccnc3)cc([N+](=O)[O-])c2N1 | 2.5415 | 2.457768 | 2.6908 |
CC(C)N1CC[C@@H](NC[C@@H](NC(=O)c2cnn(C)n2)C2CC2)C1=O | -0.0776 | 3.834035 | 3.342117 |
O=C(Nc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)c1cnc2ccccc2n1 | 12.5191 | 5.175932 | 7.852903 |
COCC(=O)N1c2ccccc2C[C@@H]1C(=N)O | 1.12597 | 2.987768 | 2.341004 |
CCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]([C@H](C)N2CCCC2)C1 | 3.4696 | 3.262955 | 4.251637 |
Cc1nc(S(=O)(=O)NCCC(=O)N[C@@H](C)CF)cn1C | -0.12888 | 3.186714 | 3.061162 |
CC(=O)Nc1ccc(-c2cn([C@]3(CO)O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)nn2)cc1 | -0.31298 | 4.017954 | 4.421601 |
CN1CC(=O)N(CCCC(=O)N2CC[C@@H](C(N)=O)C2)C1=O | -1.0056 | 2.837016 | 2.961485 |
O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C=C3C(N2)=CC=C(N3)S(=O)(=O)O | -0.5906 | 3.952235 | 5.019117 |
Cc1cc(C)c2c(c1)c(=O)c(C#N)co2 | 2.28152 | 2.595756 | 1.990633 |
CCON/C=N/c1cccc(c1Cl)Cl | 3.1943 | 2.925902 | 2.32017 |
CC1=C([C@@H](NC(=O)N1)C2=C(C=CC(=C2)OC)OC)C(=O)NC3=CC(=CC=C3)OC | 2.979 | 2.606036 | 3.971638 |
O=C1CC[C@H](C(=O)N2CC[C@@H](CNC(=O)c3nc[nH]n3)C2)N1 | -1.3384 | 3.786329 | 3.06144 |
C/C(=N\NC(=O)c1ccccc1C)c1ccc2c(c1)Nc1ccccc1S2 | 5.35722 | 2.304338 | 3.731249 |
CC1=CC(=C2C(=C1)C=C(C3=NN=NN23)CN(C4CCCC4)C(=O)COC)C | 2.81194 | 2.766981 | 3.672008 |
C1[C@@H](C(=O)N(C1=O)C2=CC=C(C=C2)OC3=CC=CC=C3)NNC(=O)C4=CC=CC=C4Cl | 3.6988 | 2.601579 | 4.350986 |
NC(=O)c1c[nH]c(C(=O)N2CC(NC(=O)c3cnns3)C2)c1 | -0.7805 | 2.899292 | 3.200692 |
CC1CN(C(=O)c2ccccc2Sc2ccccc2C#N)CC(C)O1 | 3.95888 | 3.010421 | 3.521245 |
C1[C@@H](OC2=CC=CC=C2O1)C(=O)NCC(=O)NN=CC3=CC(=CC=C3)O | 0.7985 | 2.73504 | 3.551168 |
CCOP(=O)(CNC(=O)CCCNC(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OCC | -1.608 | 4.05716 | 4.921621 |
Cn1nccc1CN1C[C@H]2C(NC(=O)Cn3cccn3)[C@@H]2C1 | -0.1368 | 3.542984 | 3.001699 |
CCCN(C1CNC1)C(=O)Cc1cccs1 | 1.501 | 2.418822 | 2.38114 |
CC[C@@H](NC(=O)N(CCS(C)(=O)=O)C1CC1)C(=O)N1CCOCC1 | -0.1576 | 3.008038 | 3.611671 |
C[C@H](CCNC(=O)c1cnsn1)NC(=O)[C@@H]1CCS(=O)(=O)C1 | -0.4026 | 3.540861 | 3.460769 |
CCNCc1ccnc(c1)n1cccn1 | 1.3768 | 2.227022 | 2.021218 |
CC(=O)CCCOC(=O)C(F)(F)F | 1.4611 | 2.262135 | 1.980504 |
CN(CCCCC(=N)S)Cc1cccnc1 | 2.59077 | 2.627478 | 2.3713 |
CN1C2CCC1CC(OC(=O)Cc1ccccc1)C2.Cl | 2.8193 | 3.612383 | 2.951339 |
C[C@@H](CNC(=O)C(C)(C)F)N(C)CCNS(C)(=O)=O | -0.2798 | 3.218664 | 2.971522 |
CC1=CC(=C(N1C2=CC3=C(C=C2)OCO3)C)/C=C(/C#N)\C(=O)NC4=CC=CC=C4 | 4.36852 | 2.327773 | 3.851426 |
CC1CCCN(C(=O)C[C@@H](NC(=O)c2cc(-c3ccccc3)nn2C)C(=O)O)C1 | 1.9187 | 2.990554 | 3.981954 |
Cc1ccc(CSc2nc3ccncc3n2CC(=O)Nc2cc(C)cc(C)c2)cc1 | 5.28756 | 2.248897 | 4.161671 |
C1=CC=C2C(=C1)N=C(S2)COS(=O)(=O)C3=CC=C(C=C3)Cl | 3.8552 | 2.111841 | 3.389791 |
[CH]c1ccc(C)c(c1CCC(=O)O)OC(=O)C | 1.99671 | 2.88159 | 2.340892 |
[C]1[C]2[CH][C@]2(C=C1)CCc1cc2c(cc1O)OCO2 | 2.48337 | 4.352346 | 2.400786 |
COC(=O)NCC(=O)NC[C@H]1CN(C(=O)CC(C)(C)C)C[C@@H]1O | -0.2859 | 3.274886 | 3.291951 |
CC1=CC=C(O1)/C=C/2\C(=O)N3[C@@H](C4=C(C5=CC=CC=C5CC4)N=C3S2)C6=CC=CC=C6OC | 4.22872 | 3.110801 | 4.541351 |
Cn1ncc2c(=O)n(CC(=O)N3C[C@H]4COC[C@@]4(C(=O)O)C3)cnc21 | -1.3104 | 3.778446 | 3.47123 |
C[C@H](CN(C)C(=O)Cn1cncn1)NCCF | -0.3159 | 3.376554 | 2.431495 |
CCN(CC)C[C@@H](C)NCCCO | 0.6887 | 2.772085 | 1.881889 |
Cc1nc(C)c(C(=O)N[C@H](C)C2CN(C(=O)[C@H]3CN(C)C(=O)N3)C2)o1 | -0.10826 | 3.846528 | 3.49175 |
Cc1noc(CN2C[C@H]3[C@@H](C2)OCCN3C(=O)[C@@H]2CCCO2)n1 | -0.03138 | 3.772733 | 3.221641 |
CC(C)(C)OC(=O)N1CCCC(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)C1 | 4.4938 | 2.977919 | 5.132297 |
COC[C@H](O)CNC(=O)C(=O)Nc1ccc(-n2cccn2)cc1 | -0.0657 | 2.63328 | 3.181328 |
COC(=O)COCCNC(=O)Cc1c(C)nn(C)c1C | -0.11476 | 2.263023 | 2.831532 |
CCn1cc(CN2C[C@H](O)[C@H](NC(=O)[C@H]3CCC(=O)NC3)C2)nn1 | -1.5145 | 3.794226 | 3.36191 |
CCn1cc(CNC(=O)C(=O)NCC(C)(C)C[C@@H](C)O)nn1 | -0.1725 | 3.247146 | 3.111957 |
C/C(=C(/c1ccccc1)\OC(=O)O)/OC(=O)O | 2.7643 | 2.769903 | 2.380477 |
CCCN1CCC(C1)OC(=O)NC2=C(C=CC=C2Cl)C | 3.68122 | 2.583179 | 2.961292 |
CN1CCOC[C@@H]1C(=O)N[C@]1(C)CCN(C(=O)CCn2cccn2)C1 | -0.289 | 3.676934 | 3.492114 |
C[C@@H]1CN(C)C[C@H](C(=O)N2C[C@H]3CN(C(=O)Cc4cnn(C)c4)C[C@@]3(C)C2)O1 | -0.0114 | 4.420678 | 3.892427 |
Cc1cccc(c1)OCC(=O)N1CC(C)(C1)O | 0.96702 | 2.062485 | 2.351208 |
Cc1nnc2c(N)cc(-c3cnn(C)c3Oc3ccccc3)nn12 | 2.20772 | 2.776419 | 3.211338 |
O=C(NC[C@H]1C[C@@H](NCc2nc(O)n[nH]2)C1)c1cccnn1 | -0.4015 | 3.031868 | 3.031444 |
C=C(C)CN1C[C@H](CNC(=O)c2nc[nH]n2)[C@@H](O)C1 | -0.5967 | 4.090055 | 2.651539 |
CC(C)CNC(=O)NC(=O)[C@@H](C)NCCNC(=O)C(F)F | -0.1724 | 2.921282 | 3.08166 |
CN1CCC(OC(=O)c2ccncc2)CC1 | 1.3326 | 2.039774 | 2.201212 |
C/N=C(/N)Nc1ccc(-c2c[nH]cn2)cc1 | 1.4331 | 2.699016 | 2.151171 |
Cn1nncc1C(=O)N1CC[C@@H]2CCN(CCO)[C@@H]2C1 | -0.6562 | 3.596559 | 2.791695 |
C[C@@]12C=C[C@]1(/C=C/C(=N)O)C(=C2F)F | 2.80457 | 5.264681 | 1.970652 |
CCN(CC)CCCNC1=C(C(=O)OC2=CC=CC=C21)N | 2.519 | 2.384055 | 2.89179 |
Cc1ccccc1-c1ccc2c(c1)CN1C(=O)CC[C@@H]1C(=O)N2 | 3.10512 | 2.733452 | 3.061368 |
C1=CC=C2C(=C1)C(=O)N(C2=O)N3C(=C(C=N3)C#N)N | 0.26918 | 2.776104 | 2.5306 |
c1ccc2c(-c3c(CS2)sc(n3)O)c1 | 3.1214 | 2.866056 | 2.209969 |
CC(=O)NCC(=O)N[C@](C)(C(=O)O)C1CC1 | -0.508 | 2.831757 | 2.28111 |
C1C=CC[C@H]([C@@H]1C(=O)NC2=CC=C(C=C2)C(=O)N)C(=O)O | 1.391 | 2.800358 | 2.88111 |
O=C(CCc1ccccc1)N1CCCC(c2n[nH]c3nccnc23)C1 | 2.6917 | 2.964997 | 3.351746 |
CC(=O)N(C)CC(=O)N[C@@H]1CN(C(=O)c2cnsn2)C[C@@H]1C | -0.4069 | 3.627297 | 3.251209 |
COc1cc(C2C=C(c3ccc(N)cc3)N=C(SCCCC#N)N2)ccc1O | 4.06138 | 3.452189 | 3.941463 |
O=C(Cn1cnc2ccccc2c1=O)NC1CCS(=O)(=O)C1 | -0.3002 | 2.632959 | 3.210783 |
CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(=O)CCCCC(=O)O[C@]34[C@@H](O)[C@H](OC)[C@@]5(O)C[C@H]([C@@H]3[C@H]5OC(=O)c3ccccc3)[C@@]35C6[C@@H]4[C@H](OC)[C@@H]3[C@](COC)(CN6CC)[C@H](O)C[C@@H]5OC)[C@H]1[C@H]2OC(=O)c1ccccc1 | 1.8304 | 8.654498 | 13.166455 |
COCCCOCC(=O)N(C)CCCN(C)C(=O)[C@@H]1COC(=O)N1 | -0.5452 | 3.290642 | 3.4519 |
NC(CC(=O)NO)C(=O)O | -1.7062 | 2.816243 | 1.480484 |
COc1ccc(F)cc1[C@@H]1C[C@H]1CNCc1cccs1 | 3.7891 | 2.978301 | 2.911093 |
C[C@@H]1CN(C(=O)Cn2ncn(C)c2=O)C[C@H]1NCc1cncc(F)c1 | -0.2474 | 3.6883 | 3.48171 |
COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccccn5)ccc43)cc2)nn1 | 7.6731 | 3.003579 | 6.102614 |
c1ccc(c(c1)Cc1ncc[nH]1)Br | 2.763 | 2.217823 | 2.359949 |
C#CCN(C)CC(=C)c1cccc(OCc2cccc(F)c2)c1 | 3.9829 | 2.486807 | 3.091529 |
C(CN1CC[N]CC1)N | -1.1349 | 3.249409 | 1.281188 |
CCCC[C@H](C(=O)O)NC(=O)[C@@H](C)OC1=CC2=C(C=C1)C(=CC(=O)O2)C | 2.62832 | 2.880686 | 3.611525 |
C[C@@H](NC(=O)NCC[S@](C)=O)C(=O)NCCF | -0.8617 | 3.460345 | 2.671053 |
Cc1cc(C(=O)NC[C@H]2C[C@@H](NC(=O)Cn3cnnc3O)C2)nn1C | -0.64958 | 2.943447 | 3.471706 |
C1CCN(C1)C(=O)N1CCC[C@H](C(=O)C1)N | 0.1944 | 2.919458 | 2.251477 |
CN1C[C@H](C(=O)NCC2(NC(=O)c3cn[nH]c3)CCOCC2)CC1=O | -0.7168 | 3.442429 | 3.49175 |
COCCOC[C@@H](C)NC(=O)C(=O)N1CCN(C(C)=O)C[C@@H]1C | -0.7667 | 3.250467 | 3.291951 |
Cc1nn(C)c(C)c1C(=O)C(=O)NCCN1CC[C@@H](O)C1 | -0.59756 | 2.87845 | 2.941692 |
CC1(C)Cc2c(sc(NC(=O)C(C)(C)C)c2C#N)C(C)(C)N1 | 3.76378 | 2.973518 | 3.191718 |
C=CCN(CC=C)C1CCNCC1 | 1.4124 | 2.843816 | 1.801626 |
CC1=C([C@@H](N2C(=O)/C(=C/C3=CC=C(C=C3)OC(=O)C)/SC2=N1)C4=CC=CS4)C(=O)OC | 2.395 | 3.011281 | 4.540657 |
Cc1nccn1CCNC(=O)C(=O)N1CCOC[C@H]1C[C@@H](C)O | -0.69398 | 3.547019 | 3.241798 |
O=C1NCC[C@@H]1C(=O)N1C[C@H]2CCN(C(=O)c3cnon3)C[C@H]2C1 | -0.8738 | 4.093115 | 3.331437 |
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