mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:704 | 65,807 | CN(C(C)(C)C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 4.961285 |
40002:704 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)(C)N(C)C(C)(C)C)nn2)C(C)C)cc1 | 5.538917 |
40002:704 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C(C)(C)C)nn1)COC | 5.364024 |
40002:704 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C(C)(C)C)nn1)C1CCOCC1 | 5.401253 |
40002:704 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C(C)(C)C)nn1 | 5.357649 |
40002:704 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N(C)C(C)(C)C)nn2)c1 | 5.819342 |
40002:704 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C(C)(C)C)nn1)C1COc2ccccc2C1 | 5.210982 |
40002:704 | 65,842 | CN(C(C)(C)C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 5.548204 |
40002:704 | 65,843 | CN(C(C)(C)C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 5.366627 |
40002:704 | 65,849 | CN(C(C)(C)C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 5.34195 |
40002:704 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(C(C)(C)N(C)C(C)(C)C)nn3)C2)cc1 | 5.750781 |
40002:704 | 65,855 | CN(C(C)(C)C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 5.322251 |
40002:704 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C(C)(C)C)nn1 | 5.223404 |
40002:704 | 65,860 | CN(C(C)(C)C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1 | 5.803971 |
40002:704 | 65,863 | CN(C(C)(C)C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 4.839729 |
40002:704 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(C(C)(C)N(C)C(C)(C)C)nn3)COC2)c(C)c1 | 6.133917 |
40002:704 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C(C)(C)C)nn1)C(C)(C)C | 5.58563 |
40002:704 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C(C)(C)C)nn1 | 5.754397 |
40002:704 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C(C)(C)C)nn1 | 5.275263 |
40002:704 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C(C)(C)C)nn1 | 5.389061 |
40002:704 | 65,888 | CN(C(C)(C)C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 4.972412 |
40002:704 | 65,891 | CN(C(C)(C)C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 5.604663 |
40002:704 | 65,892 | CN(C(C)(C)C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 4.747287 |
40002:704 | 65,905 | CN(C(C)(C)C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 5.653982 |
40002:704 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)N(C)C(C)(C)C)nn2)CCC1 | 5.375248 |
40002:704 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C(C)(C)C)nn1 | 5.191393 |
40002:704 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(C(C)(C)N(C)C(C)(C)C)nn2)c1 | 5.681977 |
40002:704 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(C(C)(C)N(C)C(C)(C)C)nn3)CC2)cc1 | 5.438065 |
40002:704 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C(C)(C)C)nn1)CC(C)(C)O2 | 5.872784 |
40002:704 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)N(C)C(C)(C)C)nn2)(OC2CCC2)CC1 | 5.183584 |
40002:704 | 65,938 | CN(C(C)(C)C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 5.131601 |
40002:704 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)(C)N(C)C(C)(C)C)nn2)C2CCCCC2)c1 | 5.227611 |
40002:704 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(C(C)(C)N(C)C(C)(C)C)nn2)CC1 | 5.744722 |
40002:704 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C(C)(C)C)nn1 | 5.353506 |
40002:704 | 65,952 | CN(C(C)(C)C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 5.024539 |
40002:704 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C(C)(C)C)nn1)c1csc2ccccc12 | 5.621285 |
40002:704 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)N(C)C(C)(C)C)nn2)CCCOC1 | 5.066433 |
40002:704 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N(C)C(C)(C)C)nn2)c1 | 5.385354 |
40002:704 | 65,981 | CN(C(C)(C)C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1 | 5.278902 |
40002:704 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(C(C)(C)N(C)C(C)(C)C)nn2)cc1 | 5.466319 |
40002:704 | 65,986 | CN(C(C)(C)C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1 | 5.520479 |
40002:704 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C(C)(C)C)nn1 | 5.089849 |
40002:704 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N(C)C(C)(C)C)nn2)ccc1CS(C)(=O)=O | 6.148184 |
40002:704 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C(C)(C)C)nn1)c1ccc2c(c1)OCCO2 | 5.383302 |
40002:704 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C(C)(C)C)nn1 | 5.351657 |
40002:704 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(C(C)(C)N(C)C(C)(C)C)nn2)c1C | 5.151191 |
40002:704 | 66,021 | CN(C(C)(C)C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 5.640459 |
40002:704 | 66,029 | CN(C(C)(C)C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.658416 |
40002:704 | 66,039 | CN(C(C)(C)C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 4.751296 |
40002:704 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N(C)C(C)(C)C)nn2)CC1 | 5.675254 |
40002:709 | 65,807 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 5.331715 |
40002:709 | 65,818 | CC=Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](c2ccc(CC)cc2)C(C)C)nn1 | 5.266144 |
40002:709 | 65,822 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NCC(C)(CC)COC)nn1 | 5.161254 |
40002:709 | 65,828 | CC=Cc1cn(CC=Cc2ccsc2C(=O)N[C@@H](c2sccc2C)C2CCOCC2)nn1 | 5.496828 |
40002:709 | 65,834 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NC(CCC)CCC)nn1 | 4.911291 |
40002:709 | 65,835 | CC=Cc1cn(CC=Cc2ccsc2C(=O)Nc2cc(OC)ccc2Sc2ccccc2)nn1 | 5.270748 |
40002:709 | 65,841 | CC=Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](C)C2COc3ccccc3C2)nn1 | 5.564457 |
40002:709 | 65,842 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 5.331433 |
40002:709 | 65,843 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 5.635982 |
40002:709 | 65,849 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 5.556927 |
40002:709 | 65,852 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NCC2CC(c3ccc(C(C)CC)cc3)C2)nn1 | 6.118807 |
40002:709 | 65,855 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 5.498287 |
40002:709 | 65,858 | CC=Cc1cn(CC=Cc2ccsc2C(=O)Nc2cc(S(F)(F)(F)(F)F)ccc2OC)nn1 | 5.201564 |
40002:709 | 65,860 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1 | 5.451628 |
40002:709 | 65,863 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 4.714564 |
40002:709 | 65,866 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NC(C)C2(c3c(C)cc(C)cc3C)COC2)nn1 | 5.847289 |
40002:709 | 65,867 | CC=Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](c2sccc2C)C(C)(C)C)nn1 | 5.641079 |
40002:709 | 65,869 | CC=Cc1cn(CC=Cc2ccsc2C(=O)Nc2c(C)cc(C)cc2CC)nn1 | 5.669384 |
40002:709 | 65,872 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NCc2ccccc2CC(C)C)nn1 | 5.166659 |
40002:709 | 65,873 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NC2CCCOc3cc(OC)ccc32)nn1 | 5.06666 |
40002:709 | 65,888 | CC=Cc1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 4.884385 |
40002:709 | 65,891 | CC=Cc1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 5.54738 |
40002:709 | 65,892 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 4.640512 |
40002:709 | 65,905 | CC=Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 5.897697 |
40002:709 | 65,917 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NCC2(c3ccc(C(C)(C)C)cc3C)CCC2)nn1 | 6.137699 |
40002:709 | 65,918 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NCc2ccccc2OC)nn1 | 4.367249 |
40002:709 | 65,919 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NCCC2CC2c2cc(C)cs2)nn1 | 6.058871 |
40002:709 | 65,920 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(OC)cc3)CC2)nn1 | 5.124613 |
40002:709 | 65,931 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NCC(C)c2cc3c(cc2C)OC(C)(C)C3)nn1 | 6.208632 |
40002:709 | 65,935 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NCC2(OC3CCC3)CCC(CC)CC2)nn1 | 5.40759 |
40002:709 | 65,938 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 4.947217 |
40002:709 | 65,941 | CC=Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc(OCC)c2)C2CCCCC2)nn1 | 5.484499 |
40002:709 | 65,942 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NC(Cc2ccsc2)C2CCC(C)CC2)nn1 | 5.896668 |
40002:709 | 65,947 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NCC(F)(F)c2ccccc2SC)nn1 | 4.849868 |
40002:709 | 65,952 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 4.495063 |
40002:709 | 65,953 | CC=Cc1cn(CC=Cc2ccsc2C(=O)N[C@@H](CC(C)C)c2csc3ccccc23)nn1 | 5.768276 |
40002:709 | 65,960 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NCC2(CCC(C)C)CCCOC2)nn1 | 5.171523 |
40002:709 | 65,971 | CC=Cc1cn(CC=Cc2ccsc2C(=O)Nc2cccc(OC(C)CCC)c2)nn1 | 5.400716 |
40002:709 | 65,981 | CC=Cc1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1 | 5.631752 |
40002:709 | 65,984 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NCCc2ccc(OC(C)C)cc2)nn1 | 5.026513 |
40002:709 | 65,986 | CC=Cc1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1 | 6.409161 |
40002:709 | 66,002 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NCC2CCCOC2C(C)C)nn1 | 5.05957 |
40002:709 | 66,004 | CC=Cc1cn(CC=Cc2ccsc2C(=O)Nc2ccc(CS(C)(=O)=O)c(OC)c2)nn1 | 5.877427 |
40002:709 | 66,005 | CC=Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](CC(C)C)c2ccc3c(c2)OCCO3)nn1 | 6.255521 |
40002:709 | 66,010 | CC=Cc1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3c(C)ccc(C)c32)nn1 | 5.274044 |
40002:709 | 66,011 | CC=Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](C)c2cccc(OC)c2C)nn1 | 5.128641 |
40002:709 | 66,021 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 5.298262 |
40002:709 | 66,029 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.083457 |
40002:709 | 66,039 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 5.091591 |
40002:709 | 66,041 | CC=Cc1cn(CC=Cc2ccsc2C(=O)NC2CCC(CCCCC)CC2)nn1 | 5.778268 |
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