mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:1906 | 65,807 | CC1(C)CN(C2CC2)Cc2ccc(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC4c4ccco4)nn3)cc21 | 6.331491 |
40002:1906 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)C(C)(C)CN(C3CC3)C4)nn2)C(C)C)cc1 | 6.58824 |
40002:1906 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CN(C2CC2)C3)nn1)COC | 6.363545 |
40002:1906 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CN(C2CC2)C3)nn1)C1CCOCC1 | 6.498963 |
40002:1906 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CN(C2CC2)C3)nn1 | 6.451186 |
40002:1906 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)C(C)(C)CN(C3CC3)C4)nn2)c1 | 6.641934 |
40002:1906 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CN(C2CC2)C3)nn1)C1COc2ccccc2C1 | 6.67712 |
40002:1906 | 65,842 | CC1(C)CN(C2CC2)Cc2ccc(-c3cn(CC=Cc4ccsc4C(=O)NCC(F)c4csc5ccccc45)nn3)cc21 | 6.393466 |
40002:1906 | 65,843 | CC1(C)CN(C2CC2)Cc2ccc(-c3cn(CC=Cc4ccsc4C(=O)NC4(c5ccc(C6CCCC6)cc5)CCCC4)nn3)cc21 | 6.688688 |
40002:1906 | 65,849 | CC1(C)CN(C2CC2)Cc2ccc(-c3cn(CC=Cc4ccsc4C(=O)NC4CCC(Cc5ccccc5)C4)nn3)cc21 | 6.615571 |
40002:1906 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccc5c(c4)C(C)(C)CN(C4CC4)C5)nn3)C2)cc1 | 6.712398 |
40002:1906 | 65,855 | CC1(C)CN(C2CC2)Cc2ccc(-c3cn(CC=Cc4ccsc4C(=O)NCCCCc4csc5ccccc45)nn3)cc21 | 6.2735 |
40002:1906 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CN(C2CC2)C3)nn1 | 5.605174 |
40002:1906 | 65,860 | CC1(C)CN(C2CC2)Cc2ccc(-c3cn(CC=Cc4ccsc4C(=O)NC4(C)CCCC4(F)F)nn3)cc21 | 6.1557 |
40002:1906 | 65,863 | CC1(C)CN(C2CC2)Cc2ccc(-c3cn(CC=Cc4ccsc4C(=O)NCCCc4ccccc4)nn3)cc21 | 6.072721 |
40002:1906 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccc5c(c4)C(C)(C)CN(C4CC4)C5)nn3)COC2)c(C)c1 | 6.888803 |
40002:1906 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CN(C2CC2)C3)nn1)C(C)(C)C | 6.47586 |
40002:1906 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CN(C2CC2)C3)nn1 | 6.816386 |
40002:1906 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CN(C2CC2)C3)nn1 | 6.584915 |
40002:1906 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CN(C2CC2)C3)nn1 | 6.512163 |
40002:1906 | 65,888 | CC1(C)CN(C2CC2)Cc2ccc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H]4COc5ccc(S(C)(=O)=O)cc54)nn3)cc21 | 5.902552 |
40002:1906 | 65,891 | CC1(C)CN(C2CC2)Cc2ccc(-c3cn(CC=Cc4ccsc4C(=O)Nc4csc(C5CCC5)c4)nn3)cc21 | 6.572141 |
40002:1906 | 65,892 | CC1(C)CN(C2CC2)Cc2ccc(-c3cn(CC=Cc4ccsc4C(=O)NCC4(OCC5CCOC5)CCCCC4)nn3)cc21 | 5.840127 |
40002:1906 | 65,905 | CC1(C)CN(C2CC2)Cc2ccc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](c4cccc5c4OCCO5)C4CCCCC4)nn3)cc21 | 6.85696 |
40002:1906 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)C(C)(C)CN(C3CC3)C4)nn2)CCC1 | 6.361999 |
40002:1906 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CN(C2CC2)C3)nn1 | 6.215397 |
40002:1906 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)C(C)(C)CN(C3CC3)C4)nn2)c1 | 6.727676 |
40002:1906 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccc5c(c4)C(C)(C)CN(C4CC4)C5)nn3)CC2)cc1 | 6.334424 |
40002:1906 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ccc4c(c3)C(C)(C)CN(C3CC3)C4)nn1)CC(C)(C)O2 | 6.742497 |
40002:1906 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)C(C)(C)CN(C3CC3)C4)nn2)(OC2CCC2)CC1 | 6.457573 |
40002:1906 | 65,938 | CC1(C)CN(C2CC2)Cc2ccc(-c3cn(CC=Cc4ccsc4C(=O)NCC4COCCS(=O)(=O)C4)nn3)cc21 | 5.867348 |
40002:1906 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)C(C)(C)CN(C3CC3)C4)nn2)C2CCCCC2)c1 | 6.431079 |
40002:1906 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)C(C)(C)CN(C3CC3)C4)nn2)CC1 | 6.74668 |
40002:1906 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CN(C2CC2)C3)nn1 | 6.089736 |
40002:1906 | 65,952 | CC1(C)CN(C2CC2)Cc2ccc(-c3cn(CC=Cc4ccsc4C(=O)NOC4CCOC4)nn3)cc21 | 6.258873 |
40002:1906 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CN(C2CC2)C3)nn1)c1csc2ccccc12 | 6.867478 |
40002:1906 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)C(C)(C)CN(C3CC3)C4)nn2)CCCOC1 | 6.652656 |
40002:1906 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)C(C)(C)CN(C3CC3)C4)nn2)c1 | 6.570668 |
40002:1906 | 65,981 | CC1(C)CN(C2CC2)Cc2ccc(-c3cn(CC=Cc4ccsc4C(=O)Nc4ccc(C(F)C(C)(C)C)cc4)nn3)cc21 | 6.241935 |
40002:1906 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)C(C)(C)CN(C3CC3)C4)nn2)cc1 | 6.761148 |
40002:1906 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CN(C2CC2)C3)nn1 | 6.740036 |
40002:1906 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CN(C2CC2)C3)nn1 | 6.501068 |
40002:1906 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)C(C)(C)CN(C3CC3)C4)nn2)ccc1CS(C)(=O)=O | 6.685915 |
40002:1906 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CN(C2CC2)C3)nn1)c1ccc2c(c1)OCCO2 | 6.897237 |
40002:1906 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CN(C2CC2)C3)nn1 | 6.785273 |
40002:1906 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)C(C)(C)CN(C3CC3)C4)nn2)c1C | 6.64538 |
40002:1906 | 66,021 | CC1(C)CN(C2CC2)Cc2ccc(-c3cn(CC=Cc4ccsc4C(=O)NCC4(CS(C)(=O)=O)CCCC4)nn3)cc21 | 6.255602 |
40002:1906 | 66,029 | CC1(C)CN(C2CC2)Cc2ccc(-c3cn(CC=Cc4ccsc4C(=O)NOCc4csc5ccccc45)nn3)cc21 | 6.571207 |
40002:1906 | 66,039 | CC1(C)CN(C2CC2)Cc2ccc(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC5(CCCC5)C4)nn3)cc21 | 6.194177 |
40002:1906 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)C(C)(C)CN(C3CC3)C4)nn2)CC1 | 6.641564 |
40002:1907 | 65,807 | CC1(C)CCN(C2CC2)c2ccc(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC4c4ccco4)nn3)cc21 | 6.415387 |
40002:1907 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)C(C)(C)CCN4C3CC3)nn2)C(C)C)cc1 | 6.599361 |
40002:1907 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CCN3C2CC2)nn1)COC | 6.390602 |
40002:1907 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CCN3C2CC2)nn1)C1CCOCC1 | 6.554071 |
40002:1907 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CCN3C2CC2)nn1 | 6.442471 |
40002:1907 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)C(C)(C)CCN4C3CC3)nn2)c1 | 6.62684 |
40002:1907 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CCN3C2CC2)nn1)C1COc2ccccc2C1 | 6.676664 |
40002:1907 | 65,842 | CC1(C)CCN(C2CC2)c2ccc(-c3cn(CC=Cc4ccsc4C(=O)NCC(F)c4csc5ccccc45)nn3)cc21 | 6.49559 |
40002:1907 | 65,843 | CC1(C)CCN(C2CC2)c2ccc(-c3cn(CC=Cc4ccsc4C(=O)NC4(c5ccc(C6CCCC6)cc5)CCCC4)nn3)cc21 | 6.671348 |
40002:1907 | 65,849 | CC1(C)CCN(C2CC2)c2ccc(-c3cn(CC=Cc4ccsc4C(=O)NC4CCC(Cc5ccccc5)C4)nn3)cc21 | 6.623573 |
40002:1907 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccc5c(c4)C(C)(C)CCN5C4CC4)nn3)C2)cc1 | 6.695605 |
40002:1907 | 65,855 | CC1(C)CCN(C2CC2)c2ccc(-c3cn(CC=Cc4ccsc4C(=O)NCCCCc4csc5ccccc45)nn3)cc21 | 6.404197 |
40002:1907 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CCN3C2CC2)nn1 | 5.563398 |
40002:1907 | 65,860 | CC1(C)CCN(C2CC2)c2ccc(-c3cn(CC=Cc4ccsc4C(=O)NC4(C)CCCC4(F)F)nn3)cc21 | 6.222827 |
40002:1907 | 65,863 | CC1(C)CCN(C2CC2)c2ccc(-c3cn(CC=Cc4ccsc4C(=O)NCCCc4ccccc4)nn3)cc21 | 6.232471 |
40002:1907 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccc5c(c4)C(C)(C)CCN5C4CC4)nn3)COC2)c(C)c1 | 6.956256 |
40002:1907 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CCN3C2CC2)nn1)C(C)(C)C | 6.533636 |
40002:1907 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CCN3C2CC2)nn1 | 6.836302 |
40002:1907 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CCN3C2CC2)nn1 | 6.559703 |
40002:1907 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CCN3C2CC2)nn1 | 6.594705 |
40002:1907 | 65,888 | CC1(C)CCN(C2CC2)c2ccc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H]4COc5ccc(S(C)(=O)=O)cc54)nn3)cc21 | 5.969951 |
40002:1907 | 65,891 | CC1(C)CCN(C2CC2)c2ccc(-c3cn(CC=Cc4ccsc4C(=O)Nc4csc(C5CCC5)c4)nn3)cc21 | 6.63882 |
40002:1907 | 65,892 | CC1(C)CCN(C2CC2)c2ccc(-c3cn(CC=Cc4ccsc4C(=O)NCC4(OCC5CCOC5)CCCCC4)nn3)cc21 | 5.920329 |
40002:1907 | 65,905 | CC1(C)CCN(C2CC2)c2ccc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](c4cccc5c4OCCO5)C4CCCCC4)nn3)cc21 | 6.874871 |
40002:1907 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)C(C)(C)CCN4C3CC3)nn2)CCC1 | 6.369775 |
40002:1907 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CCN3C2CC2)nn1 | 6.289723 |
40002:1907 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)C(C)(C)CCN4C3CC3)nn2)c1 | 6.72173 |
40002:1907 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccc5c(c4)C(C)(C)CCN5C4CC4)nn3)CC2)cc1 | 6.396284 |
40002:1907 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ccc4c(c3)C(C)(C)CCN4C3CC3)nn1)CC(C)(C)O2 | 6.767372 |
40002:1907 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)C(C)(C)CCN4C3CC3)nn2)(OC2CCC2)CC1 | 6.478567 |
40002:1907 | 65,938 | CC1(C)CCN(C2CC2)c2ccc(-c3cn(CC=Cc4ccsc4C(=O)NCC4COCCS(=O)(=O)C4)nn3)cc21 | 5.888391 |
40002:1907 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)C(C)(C)CCN4C3CC3)nn2)C2CCCCC2)c1 | 6.454471 |
40002:1907 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)C(C)(C)CCN4C3CC3)nn2)CC1 | 6.705366 |
40002:1907 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CCN3C2CC2)nn1 | 6.108207 |
40002:1907 | 65,952 | CC1(C)CCN(C2CC2)c2ccc(-c3cn(CC=Cc4ccsc4C(=O)NOC4CCOC4)nn3)cc21 | 6.410909 |
40002:1907 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CCN3C2CC2)nn1)c1csc2ccccc12 | 6.852308 |
40002:1907 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)C(C)(C)CCN4C3CC3)nn2)CCCOC1 | 6.659702 |
40002:1907 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)C(C)(C)CCN4C3CC3)nn2)c1 | 6.592528 |
40002:1907 | 65,981 | CC1(C)CCN(C2CC2)c2ccc(-c3cn(CC=Cc4ccsc4C(=O)Nc4ccc(C(F)C(C)(C)C)cc4)nn3)cc21 | 6.374863 |
40002:1907 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)C(C)(C)CCN4C3CC3)nn2)cc1 | 6.758021 |
40002:1907 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CCN3C2CC2)nn1 | 6.785135 |
40002:1907 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CCN3C2CC2)nn1 | 6.568541 |
40002:1907 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)C(C)(C)CCN4C3CC3)nn2)ccc1CS(C)(=O)=O | 6.697275 |
40002:1907 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CCN3C2CC2)nn1)c1ccc2c(c1)OCCO2 | 6.906755 |
40002:1907 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ccc3c(c2)C(C)(C)CCN3C2CC2)nn1 | 6.807972 |
40002:1907 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)C(C)(C)CCN4C3CC3)nn2)c1C | 6.694835 |
40002:1907 | 66,021 | CC1(C)CCN(C2CC2)c2ccc(-c3cn(CC=Cc4ccsc4C(=O)NCC4(CS(C)(=O)=O)CCCC4)nn3)cc21 | 6.245886 |
40002:1907 | 66,029 | CC1(C)CCN(C2CC2)c2ccc(-c3cn(CC=Cc4ccsc4C(=O)NOCc4csc5ccccc45)nn3)cc21 | 6.677483 |
40002:1907 | 66,039 | CC1(C)CCN(C2CC2)c2ccc(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC5(CCCC5)C4)nn3)cc21 | 6.235836 |
40002:1907 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccc4c(c3)C(C)(C)CCN4C3CC3)nn2)CC1 | 6.660563 |
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