mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:822 | 65,807 | CC(C)(Cc1ccccc1)c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 5.255161 |
40002:822 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)(C)Cc3ccccc3)nn2)C(C)C)cc1 | 5.341524 |
40002:822 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(C(C)(C)Cc2ccccc2)nn1)COC | 4.994321 |
40002:822 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)Cc2ccccc2)nn1)C1CCOCC1 | 5.647211 |
40002:822 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C(C)(C)Cc2ccccc2)nn1 | 5.139351 |
40002:822 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(C(C)(C)Cc3ccccc3)nn2)c1 | 5.672784 |
40002:822 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)Cc2ccccc2)nn1)C1COc2ccccc2C1 | 5.823723 |
40002:822 | 65,842 | CC(C)(Cc1ccccc1)c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 5.62046 |
40002:822 | 65,843 | CC(C)(Cc1ccccc1)c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 5.825129 |
40002:822 | 65,849 | CC(C)(Cc1ccccc1)c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 5.716164 |
40002:822 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(C(C)(C)Cc4ccccc4)nn3)C2)cc1 | 6.024446 |
40002:822 | 65,855 | CC(C)(Cc1ccccc1)c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 5.237211 |
40002:822 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(C(C)(C)Cc2ccccc2)nn1 | 4.670845 |
40002:822 | 65,860 | CC(C)(Cc1ccccc1)c1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1 | 5.628351 |
40002:822 | 65,863 | CC(C)(Cc1ccccc1)c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 4.909294 |
40002:822 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(C(C)(C)Cc4ccccc4)nn3)COC2)c(C)c1 | 6.341048 |
40002:822 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)Cc2ccccc2)nn1)C(C)(C)C | 5.115208 |
40002:822 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C(C)(C)Cc2ccccc2)nn1 | 5.526731 |
40002:822 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)(C)Cc2ccccc2)nn1 | 5.471183 |
40002:822 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(C(C)(C)Cc2ccccc2)nn1 | 5.699405 |
40002:822 | 65,888 | CC(C)(Cc1ccccc1)c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 5.134427 |
40002:822 | 65,891 | CC(C)(Cc1ccccc1)c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 6.140117 |
40002:822 | 65,892 | CC(C)(Cc1ccccc1)c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 4.901399 |
40002:822 | 65,905 | CC(C)(Cc1ccccc1)c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 6.0941 |
40002:822 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)Cc3ccccc3)nn2)CCC1 | 5.607056 |
40002:822 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)(C)Cc2ccccc2)nn1 | 5.00832 |
40002:822 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(C(C)(C)Cc3ccccc3)nn2)c1 | 5.975094 |
40002:822 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(C(C)(C)Cc4ccccc4)nn3)CC2)cc1 | 5.498885 |
40002:822 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(C(C)(C)Cc3ccccc3)nn1)CC(C)(C)O2 | 6.015665 |
40002:822 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)Cc3ccccc3)nn2)(OC2CCC2)CC1 | 5.495559 |
40002:822 | 65,938 | CC(C)(Cc1ccccc1)c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 5.118326 |
40002:822 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)(C)Cc3ccccc3)nn2)C2CCCCC2)c1 | 5.457995 |
40002:822 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(C(C)(C)Cc3ccccc3)nn2)CC1 | 6.038374 |
40002:822 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(C(C)(C)Cc2ccccc2)nn1 | 4.998812 |
40002:822 | 65,952 | CC(C)(Cc1ccccc1)c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 5.515275 |
40002:822 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)Cc2ccccc2)nn1)c1csc2ccccc12 | 5.884512 |
40002:822 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)Cc3ccccc3)nn2)CCCOC1 | 5.277472 |
40002:822 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C(C)(C)Cc3ccccc3)nn2)c1 | 5.536453 |
40002:822 | 65,981 | CC(C)(Cc1ccccc1)c1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1 | 5.537383 |
40002:822 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(C(C)(C)Cc3ccccc3)nn2)cc1 | 5.607628 |
40002:822 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(C(C)(C)Cc2ccccc2)nn1 | 5.506133 |
40002:822 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(C(C)(C)Cc2ccccc2)nn1 | 5.574441 |
40002:822 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(C(C)(C)Cc3ccccc3)nn2)ccc1CS(C)(=O)=O | 5.907858 |
40002:822 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)Cc2ccccc2)nn1)c1ccc2c(c1)OCCO2 | 5.824961 |
40002:822 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(C(C)(C)Cc2ccccc2)nn1 | 5.79423 |
40002:822 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(C(C)(C)Cc3ccccc3)nn2)c1C | 5.319133 |
40002:822 | 66,021 | CC(C)(Cc1ccccc1)c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 5.559722 |
40002:822 | 66,029 | CC(C)(Cc1ccccc1)c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.492392 |
40002:822 | 66,039 | CC(C)(Cc1ccccc1)c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 5.399811 |
40002:822 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C(C)(C)Cc3ccccc3)nn2)CC1 | 5.84129 |
40002:826 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2ncccc2F)nn1 | 4.908173 |
40002:826 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ncccc3F)nn2)C(C)C)cc1 | 5.161116 |
40002:826 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ncccc2F)nn1)COC | 5.480784 |
40002:826 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ncccc2F)nn1)C1CCOCC1 | 5.223045 |
40002:826 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ncccc2F)nn1 | 5.028924 |
40002:826 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ncccc3F)nn2)c1 | 4.702291 |
40002:826 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncccc2F)nn1)C1COc2ccccc2C1 | 5.231082 |
40002:826 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2ncccc2F)nn1 | 5.213136 |
40002:826 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2ncccc2F)nn1 | 5.83259 |
40002:826 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2ncccc2F)nn1 | 5.193344 |
40002:826 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ncccc4F)nn3)C2)cc1 | 6.069653 |
40002:826 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ncccc2F)nn1 | 5.499543 |
40002:826 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ncccc2F)nn1 | 5.074536 |
40002:826 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3ncccc3F)nn2)CCCC1(F)F | 5.446261 |
40002:826 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2ncccc2F)nn1 | 4.664856 |
40002:826 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ncccc4F)nn3)COC2)c(C)c1 | 6.398477 |
40002:826 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncccc2F)nn1)C(C)(C)C | 5.187375 |
40002:826 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ncccc2F)nn1 | 5.164372 |
40002:826 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ncccc2F)nn1 | 5.134639 |
40002:826 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ncccc2F)nn1 | 4.963893 |
40002:826 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3ncccc3F)nn1)CO2 | 5.229091 |
40002:826 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2ncccc2F)nn1 | 5.056327 |
40002:826 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2ncccc2F)nn1 | 5.496619 |
40002:826 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2ncccc2F)nn1 | 5.946202 |
40002:826 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ncccc3F)nn2)CCC1 | 5.954977 |
40002:826 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ncccc2F)nn1 | 4.165717 |
40002:826 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ncccc3F)nn2)c1 | 5.494001 |
40002:826 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ncccc4F)nn3)CC2)cc1 | 4.584411 |
40002:826 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ncccc3F)nn1)CC(C)(C)O2 | 6.322697 |
40002:826 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ncccc3F)nn2)(OC2CCC2)CC1 | 5.919786 |
40002:826 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2ncccc2F)nn1 | 5.089413 |
40002:826 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ncccc3F)nn2)C2CCCCC2)c1 | 5.412849 |
40002:826 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ncccc3F)nn2)CC1 | 5.707282 |
40002:826 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ncccc2F)nn1 | 4.856338 |
40002:826 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2ncccc2F)nn1 | 4.693035 |
40002:826 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ncccc2F)nn1)c1csc2ccccc12 | 5.613026 |
40002:826 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ncccc3F)nn2)CCCOC1 | 5.851501 |
40002:826 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ncccc3F)nn2)c1 | 5.341941 |
40002:826 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3ncccc3F)nn2)cc1 | 5.167154 |
40002:826 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ncccc3F)nn2)cc1 | 5.222916 |
40002:826 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ncccc2F)nn1 | 6.41751 |
40002:826 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ncccc2F)nn1 | 5.609918 |
40002:826 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ncccc3F)nn2)ccc1CS(C)(=O)=O | 5.383425 |
40002:826 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncccc2F)nn1)c1ccc2c(c1)OCCO2 | 6.045176 |
40002:826 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ncccc2F)nn1 | 5.399516 |
40002:826 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ncccc3F)nn2)c1C | 4.948747 |
40002:826 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3ncccc3F)nn2)CCCC1 | 5.141399 |
40002:826 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ncccc2F)nn1 | 5.052995 |
40002:826 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2ncccc2F)nn1 | 5.23206 |
40002:826 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ncccc3F)nn2)CC1 | 5.94703 |
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