mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:682 | 65,807 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 5.154627 |
40002:682 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C[n+]3ccn4c(C)ccc4c3CC)nn2)C(C)C)cc1 | 5.412032 |
40002:682 | 65,822 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)NCC(C)(CC)COC)nn1 | 5.532053 |
40002:682 | 65,828 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)N[C@@H](c2sccc2C)C2CCOCC2)nn1 | 5.774095 |
40002:682 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C[n+]2ccn3c(C)ccc3c2CC)nn1 | 5.395378 |
40002:682 | 65,835 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)Nc2cc(OC)ccc2Sc2ccccc2)nn1 | 5.81426 |
40002:682 | 65,841 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](C)C2COc3ccccc3C2)nn1 | 5.618882 |
40002:682 | 65,842 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 5.440894 |
40002:682 | 65,843 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 5.71963 |
40002:682 | 65,849 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 5.570842 |
40002:682 | 65,852 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)NCC2CC(c3ccc(C(C)CC)cc3)C2)nn1 | 5.868322 |
40002:682 | 65,855 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 5.474557 |
40002:682 | 65,858 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)Nc2cc(S(F)(F)(F)(F)F)ccc2OC)nn1 | 5.221151 |
40002:682 | 65,860 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1 | 5.322624 |
40002:682 | 65,863 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 5.007217 |
40002:682 | 65,866 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)NC(C)C2(c3c(C)cc(C)cc3C)COC2)nn1 | 5.865907 |
40002:682 | 65,867 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](c2sccc2C)C(C)(C)C)nn1 | 5.779904 |
40002:682 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C[n+]2ccn3c(C)ccc3c2CC)nn1 | 5.780309 |
40002:682 | 65,872 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)NCc2ccccc2CC(C)C)nn1 | 5.251387 |
40002:682 | 65,873 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)NC2CCCOc3cc(OC)ccc32)nn1 | 5.441267 |
40002:682 | 65,888 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 5.070944 |
40002:682 | 65,891 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 5.917943 |
40002:682 | 65,892 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 5.190362 |
40002:682 | 65,905 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 6.065787 |
40002:682 | 65,917 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)NCC2(c3ccc(C(C)(C)C)cc3C)CCC2)nn1 | 5.977973 |
40002:682 | 65,918 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)NCc2ccccc2OC)nn1 | 5.097112 |
40002:682 | 65,919 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)NCCC2CC2c2cc(C)cs2)nn1 | 5.880553 |
40002:682 | 65,920 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(OC)cc3)CC2)nn1 | 5.681011 |
40002:682 | 65,931 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)NCC(C)c2cc3c(cc2C)OC(C)(C)C3)nn1 | 6.179764 |
40002:682 | 65,935 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)NCC2(OC3CCC3)CCC(CC)CC2)nn1 | 5.576203 |
40002:682 | 65,938 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 5.043218 |
40002:682 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C[n+]3ccn4c(C)ccc4c3CC)nn2)C2CCCCC2)c1 | 5.592516 |
40002:682 | 65,942 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)NC(Cc2ccsc2)C2CCC(C)CC2)nn1 | 5.861378 |
40002:682 | 65,947 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)NCC(F)(F)c2ccccc2SC)nn1 | 5.220477 |
40002:682 | 65,952 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 5.21763 |
40002:682 | 65,953 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)N[C@@H](CC(C)C)c2csc3ccccc23)nn1 | 5.525008 |
40002:682 | 65,960 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)NCC2(CCC(C)C)CCCOC2)nn1 | 5.190961 |
40002:682 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C[n+]3ccn4c(C)ccc4c3CC)nn2)c1 | 5.571771 |
40002:682 | 65,981 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1 | 5.547704 |
40002:682 | 65,984 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)NCCc2ccc(OC(C)C)cc2)nn1 | 5.167846 |
40002:682 | 65,986 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1 | 6.230412 |
40002:682 | 66,002 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)NCC2CCCOC2C(C)C)nn1 | 5.021572 |
40002:682 | 66,004 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)Nc2ccc(CS(C)(=O)=O)c(OC)c2)nn1 | 6.311067 |
40002:682 | 66,005 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](CC(C)C)c2ccc3c(c2)OCCO3)nn1 | 5.938961 |
40002:682 | 66,010 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3c(C)ccc(C)c32)nn1 | 5.457269 |
40002:682 | 66,011 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](C)c2cccc(OC)c2C)nn1 | 5.457951 |
40002:682 | 66,021 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 5.560035 |
40002:682 | 66,029 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.607882 |
40002:682 | 66,039 | CCc1c2ccc(C)n2cc[n+]1Cc1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 5.249619 |
40002:682 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C[n+]3ccn4c(C)ccc4c3CC)nn2)CC1 | 6.125754 |
40002:696 | 65,807 | C[C@@H](Cc1ccccc1)N(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 5.507866 |
40002:696 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CN(C)[C@@H](C)Cc3ccccc3)nn2)C(C)C)cc1 | 5.647439 |
40002:696 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(CN(C)[C@@H](C)Cc2ccccc2)nn1)COC | 5.488456 |
40002:696 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(CN(C)[C@@H](C)Cc2ccccc2)nn1)C1CCOCC1 | 5.625397 |
40002:696 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(CN(C)[C@@H](C)Cc2ccccc2)nn1 | 5.317825 |
40002:696 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(CN(C)[C@@H](C)Cc3ccccc3)nn2)c1 | 6.004415 |
40002:696 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(CN(C)[C@@H](C)Cc2ccccc2)nn1)C1COc2ccccc2C1 | 5.804623 |
40002:696 | 65,842 | C[C@@H](Cc1ccccc1)N(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 5.665225 |
40002:696 | 65,843 | C[C@@H](Cc1ccccc1)N(C)Cc1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 6.066117 |
40002:696 | 65,849 | C[C@@H](Cc1ccccc1)N(C)Cc1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 5.711956 |
40002:696 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(CN(C)[C@@H](C)Cc4ccccc4)nn3)C2)cc1 | 6.023988 |
40002:696 | 65,855 | C[C@@H](Cc1ccccc1)N(C)Cc1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 5.557009 |
40002:696 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(CN(C)[C@@H](C)Cc2ccccc2)nn1 | 4.771376 |
40002:696 | 65,860 | C[C@@H](Cc1ccccc1)N(C)Cc1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1 | 5.763467 |
40002:696 | 65,863 | C[C@@H](Cc1ccccc1)N(C)Cc1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 5.2472 |
40002:696 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(CN(C)[C@@H](C)Cc4ccccc4)nn3)COC2)c(C)c1 | 6.413607 |
40002:696 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(CN(C)[C@@H](C)Cc2ccccc2)nn1)C(C)(C)C | 5.306734 |
40002:696 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(CN(C)[C@@H](C)Cc2ccccc2)nn1 | 5.762126 |
40002:696 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CN(C)[C@@H](C)Cc2ccccc2)nn1 | 5.507994 |
40002:696 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(CN(C)[C@@H](C)Cc2ccccc2)nn1 | 5.734197 |
40002:696 | 65,888 | C[C@@H](Cc1ccccc1)N(C)Cc1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 5.210398 |
40002:696 | 65,891 | C[C@@H](Cc1ccccc1)N(C)Cc1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 6.062413 |
40002:696 | 65,892 | C[C@@H](Cc1ccccc1)N(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 5.539987 |
40002:696 | 65,905 | C[C@@H](Cc1ccccc1)N(C)Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 6.334576 |
40002:696 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(CN(C)[C@@H](C)Cc3ccccc3)nn2)CCC1 | 5.731573 |
40002:696 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CN(C)[C@@H](C)Cc2ccccc2)nn1 | 5.503244 |
40002:696 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(CN(C)[C@@H](C)Cc3ccccc3)nn2)c1 | 5.892512 |
40002:696 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(CN(C)[C@@H](C)Cc4ccccc4)nn3)CC2)cc1 | 5.725831 |
40002:696 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(CN(C)[C@@H](C)Cc3ccccc3)nn1)CC(C)(C)O2 | 6.124232 |
40002:696 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(CN(C)[C@@H](C)Cc3ccccc3)nn2)(OC2CCC2)CC1 | 5.605873 |
40002:696 | 65,938 | C[C@@H](Cc1ccccc1)N(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 5.322284 |
40002:696 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CN(C)[C@@H](C)Cc3ccccc3)nn2)C2CCCCC2)c1 | 5.673771 |
40002:696 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(CN(C)[C@@H](C)Cc3ccccc3)nn2)CC1 | 5.904256 |
40002:696 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(CN(C)[C@@H](C)Cc2ccccc2)nn1 | 5.14712 |
40002:696 | 65,952 | C[C@@H](Cc1ccccc1)N(C)Cc1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 5.739448 |
40002:696 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(CN(C)[C@@H](C)Cc2ccccc2)nn1)c1csc2ccccc12 | 5.866645 |
40002:696 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(CN(C)[C@@H](C)Cc3ccccc3)nn2)CCCOC1 | 5.536761 |
40002:696 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(CN(C)[C@@H](C)Cc3ccccc3)nn2)c1 | 5.714389 |
40002:696 | 65,981 | C[C@@H](Cc1ccccc1)N(C)Cc1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1 | 5.608183 |
40002:696 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(CN(C)[C@@H](C)Cc3ccccc3)nn2)cc1 | 5.828151 |
40002:696 | 65,986 | C[C@@H](Cc1ccccc1)N(C)Cc1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1 | 6.133234 |
40002:696 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(CN(C)[C@@H](C)Cc2ccccc2)nn1 | 5.538864 |
40002:696 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(CN(C)[C@@H](C)Cc3ccccc3)nn2)ccc1CS(C)(=O)=O | 5.806558 |
40002:696 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(CN(C)[C@@H](C)Cc2ccccc2)nn1)c1ccc2c(c1)OCCO2 | 5.896592 |
40002:696 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(CN(C)[C@@H](C)Cc2ccccc2)nn1 | 5.736836 |
40002:696 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(CN(C)[C@@H](C)Cc3ccccc3)nn2)c1C | 5.80546 |
40002:696 | 66,021 | C[C@@H](Cc1ccccc1)N(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 5.755311 |
40002:696 | 66,029 | C[C@@H](Cc1ccccc1)N(C)Cc1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.718127 |
40002:696 | 66,039 | C[C@@H](Cc1ccccc1)N(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 5.609585 |
40002:696 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(CN(C)[C@@H](C)Cc3ccccc3)nn2)CC1 | 5.928278 |
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