mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:1147 | 65,807 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)cc1C(F)(F)F | 5.007142 |
40002:1147 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(C)c(C(F)(F)F)c3)nn2)C(C)C)cc1 | 5.065138 |
40002:1147 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C)c(C(F)(F)F)c2)nn1)COC | 5.322616 |
40002:1147 | 65,828 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](c3sccc3C)C3CCOCC3)nn2)cc1C(F)(F)F | 5.406007 |
40002:1147 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccc(C)c(C(F)(F)F)c2)nn1 | 5.003178 |
40002:1147 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C)c(C(F)(F)F)c3)nn2)c1 | 5.069404 |
40002:1147 | 65,841 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)cc1C(F)(F)F | 5.022592 |
40002:1147 | 65,842 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)cc1C(F)(F)F | 5.094071 |
40002:1147 | 65,843 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)cc1C(F)(F)F | 5.176362 |
40002:1147 | 65,849 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)cc1C(F)(F)F | 5.065332 |
40002:1147 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccc(C)c(C(F)(F)F)c4)nn3)C2)cc1 | 5.664614 |
40002:1147 | 65,855 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)cc1C(F)(F)F | 5.057179 |
40002:1147 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccc(C)c(C(F)(F)F)c2)nn1 | 4.995042 |
40002:1147 | 65,860 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)cc1C(F)(F)F | 5.551525 |
40002:1147 | 65,863 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)cc1C(F)(F)F | 4.25906 |
40002:1147 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccc(C)c(C(F)(F)F)c4)nn3)COC2)c(C)c1 | 6.278812 |
40002:1147 | 65,867 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3sccc3C)C(C)(C)C)nn2)cc1C(F)(F)F | 5.60965 |
40002:1147 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccc(C)c(C(F)(F)F)c2)nn1 | 5.472362 |
40002:1147 | 65,872 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)cc1C(F)(F)F | 4.785853 |
40002:1147 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccc(C)c(C(F)(F)F)c2)nn1 | 5.148199 |
40002:1147 | 65,888 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)cc1C(F)(F)F | 5.072667 |
40002:1147 | 65,891 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)cc1C(F)(F)F | 5.111088 |
40002:1147 | 65,892 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)cc1C(F)(F)F | 4.840832 |
40002:1147 | 65,905 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)cc1C(F)(F)F | 5.110749 |
40002:1147 | 65,917 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(c4ccc(C(C)(C)C)cc4C)CCC3)nn2)cc1C(F)(F)F | 5.776176 |
40002:1147 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C)c(C(F)(F)F)c2)nn1 | 4.717105 |
40002:1147 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccc(C)c(C(F)(F)F)c3)nn2)c1 | 5.295409 |
40002:1147 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccc(C)c(C(F)(F)F)c4)nn3)CC2)cc1 | 4.811935 |
40002:1147 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ccc(C)c(C(F)(F)F)c3)nn1)CC(C)(C)O2 | 6.021295 |
40002:1147 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(C)c(C(F)(F)F)c3)nn2)(OC2CCC2)CC1 | 5.62769 |
40002:1147 | 65,938 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)cc1C(F)(F)F | 4.919958 |
40002:1147 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(C)c(C(F)(F)F)c3)nn2)C2CCCCC2)c1 | 5.14907 |
40002:1147 | 65,942 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)cc1C(F)(F)F | 5.541405 |
40002:1147 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C)c(C(F)(F)F)c2)nn1 | 5.126491 |
40002:1147 | 65,952 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)cc1C(F)(F)F | 4.786235 |
40002:1147 | 65,953 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)cc1C(F)(F)F | 5.168537 |
40002:1147 | 65,960 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)cc1C(F)(F)F | 5.045378 |
40002:1147 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C)c(C(F)(F)F)c3)nn2)c1 | 5.081727 |
40002:1147 | 65,981 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)cc1C(F)(F)F | 5.282714 |
40002:1147 | 65,984 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)cc1C(F)(F)F | 4.682709 |
40002:1147 | 65,986 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)cc1C(F)(F)F | 5.844964 |
40002:1147 | 66,002 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)cc1C(F)(F)F | 4.94487 |
40002:1147 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C)c(C(F)(F)F)c3)nn2)ccc1CS(C)(=O)=O | 5.586577 |
40002:1147 | 66,005 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)cc1C(F)(F)F | 5.535591 |
40002:1147 | 66,010 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4c(C)ccc(C)c43)nn2)cc1C(F)(F)F | 5.414083 |
40002:1147 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccc(C)c(C(F)(F)F)c3)nn2)c1C | 5.073741 |
40002:1147 | 66,021 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)cc1C(F)(F)F | 5.471621 |
40002:1147 | 66,029 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)cc1C(F)(F)F | 4.801417 |
40002:1147 | 66,039 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)cc1C(F)(F)F | 5.060702 |
40002:1147 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C)c(C(F)(F)F)c3)nn2)CC1 | 5.566013 |
40002:1149 | 65,807 | CC(C)(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)s1 | 6.150628 |
40002:1149 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(C)(C)C)s3)nn2)C(C)C)cc1 | 5.983514 |
40002:1149 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C(C)(C)C)s2)nn1)COC | 6.101483 |
40002:1149 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(C)(C)C)s2)nn1)C1CCOCC1 | 6.36445 |
40002:1149 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(C)(C)C)s2)nn1 | 6.016908 |
40002:1149 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(C)(C)C)s3)nn2)c1 | 6.069775 |
40002:1149 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(C)(C)C)s2)nn1)C1COc2ccccc2C1 | 6.429956 |
40002:1149 | 65,842 | CC(C)(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)s1 | 6.3066 |
40002:1149 | 65,843 | CC(C)(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)s1 | 6.122456 |
40002:1149 | 65,849 | CC(C)(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)s1 | 6.39912 |
40002:1149 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccc(C(C)(C)C)s4)nn3)C2)cc1 | 6.488979 |
40002:1149 | 65,855 | CC(C)(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)s1 | 6.106917 |
40002:1149 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(C)(C)C)s2)nn1 | 5.275086 |
40002:1149 | 65,860 | CC(C)(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)s1 | 6.170762 |
40002:1149 | 65,863 | CC(C)(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)s1 | 5.694881 |
40002:1149 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccc(C(C)(C)C)s4)nn3)COC2)c(C)c1 | 6.802479 |
40002:1149 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(C)(C)C)s2)nn1)C(C)(C)C | 6.037921 |
40002:1149 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(C)(C)C)s2)nn1 | 6.256369 |
40002:1149 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C(C)(C)C)s2)nn1 | 5.983929 |
40002:1149 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(C)(C)C)s2)nn1 | 6.322537 |
40002:1149 | 65,888 | CC(C)(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)s1 | 5.832655 |
40002:1149 | 65,891 | CC(C)(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)s1 | 6.453363 |
40002:1149 | 65,892 | CC(C)(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)s1 | 5.504787 |
40002:1149 | 65,905 | CC(C)(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)s1 | 6.394898 |
40002:1149 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(C(C)(C)C)s3)nn2)CCC1 | 6.010978 |
40002:1149 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C(C)(C)C)s2)nn1 | 5.497173 |
40002:1149 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccc(C(C)(C)C)s3)nn2)c1 | 6.534442 |
40002:1149 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccc(C(C)(C)C)s4)nn3)CC2)cc1 | 5.849461 |
40002:1149 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ccc(C(C)(C)C)s3)nn1)CC(C)(C)O2 | 6.581125 |
40002:1149 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(C(C)(C)C)s3)nn2)(OC2CCC2)CC1 | 6.251041 |
40002:1149 | 65,938 | CC(C)(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)s1 | 5.572948 |
40002:1149 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(C)(C)C)s3)nn2)C2CCCCC2)c1 | 6.161854 |
40002:1149 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(C)(C)C)s3)nn2)CC1 | 6.639812 |
40002:1149 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C(C)(C)C)s2)nn1 | 5.638939 |
40002:1149 | 65,952 | CC(C)(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)s1 | 6.220048 |
40002:1149 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(C)(C)C)s2)nn1)c1csc2ccccc12 | 6.456013 |
40002:1149 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(C(C)(C)C)s3)nn2)CCCOC1 | 6.069394 |
40002:1149 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(C)(C)C)s3)nn2)c1 | 6.101691 |
40002:1149 | 65,981 | CC(C)(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)s1 | 5.98255 |
40002:1149 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ccc(C(C)(C)C)s3)nn2)cc1 | 6.110534 |
40002:1149 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(C)(C)C)s2)nn1 | 6.762437 |
40002:1149 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C(C)(C)C)s2)nn1 | 6.45215 |
40002:1149 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(C)(C)C)s3)nn2)ccc1CS(C)(=O)=O | 6.347731 |
40002:1149 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(C)(C)C)s2)nn1)c1ccc2c(c1)OCCO2 | 6.611186 |
40002:1149 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(C)(C)C)s2)nn1 | 6.497512 |
40002:1149 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(C)(C)C)s3)nn2)c1C | 5.965931 |
40002:1149 | 66,021 | CC(C)(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)s1 | 5.937608 |
40002:1149 | 66,029 | CC(C)(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)s1 | 6.324006 |
40002:1149 | 66,039 | CC(C)(C)c1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)s1 | 5.89348 |
40002:1149 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(C)(C)C)s3)nn2)CC1 | 6.5288 |
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