mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:1911 | 65,807 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 5.65451 |
40002:1911 | 65,818 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](c2ccc(CC)cc2)C(C)C)nn1 | 5.823339 |
40002:1911 | 65,822 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC(C)(CC)COC)nn1 | 5.475984 |
40002:1911 | 65,828 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)N[C@@H](c2sccc2C)C2CCOCC2)nn1 | 5.867849 |
40002:1911 | 65,834 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NC(CCC)CCC)nn1 | 5.147248 |
40002:1911 | 65,835 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)Nc2cc(OC)ccc2Sc2ccccc2)nn1 | 6.160094 |
40002:1911 | 65,841 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](C)C2COc3ccccc3C2)nn1 | 5.732525 |
40002:1911 | 65,842 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 5.790567 |
40002:1911 | 65,843 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 5.823398 |
40002:1911 | 65,849 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 5.941347 |
40002:1911 | 65,852 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC2CC(c3ccc(C(C)CC)cc3)C2)nn1 | 6.135767 |
40002:1911 | 65,855 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 5.843355 |
40002:1911 | 65,858 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)Nc2cc(S(F)(F)(F)(F)F)ccc2OC)nn1 | 5.267749 |
40002:1911 | 65,860 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1 | 5.648325 |
40002:1911 | 65,863 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 5.418088 |
40002:1911 | 65,866 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NC(C)C2(c3c(C)cc(C)cc3C)COC2)nn1 | 6.039605 |
40002:1911 | 65,867 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](c2sccc2C)C(C)(C)C)nn1 | 5.877943 |
40002:1911 | 65,869 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)Nc2c(C)cc(C)cc2CC)nn1 | 6.339785 |
40002:1911 | 65,872 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NCc2ccccc2CC(C)C)nn1 | 5.571903 |
40002:1911 | 65,873 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NC2CCCOc3cc(OC)ccc32)nn1 | 5.798152 |
40002:1911 | 65,888 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 5.033786 |
40002:1911 | 65,891 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 6.170632 |
40002:1911 | 65,892 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 5.072061 |
40002:1911 | 65,905 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 5.98846 |
40002:1911 | 65,917 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC2(c3ccc(C(C)(C)C)cc3C)CCC2)nn1 | 6.147181 |
40002:1911 | 65,918 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NCc2ccccc2OC)nn1 | 5.332517 |
40002:1911 | 65,919 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NCCC2CC2c2cc(C)cs2)nn1 | 6.272918 |
40002:1911 | 65,920 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(OC)cc3)CC2)nn1 | 6.039647 |
40002:1911 | 65,931 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC(C)c2cc3c(cc2C)OC(C)(C)C3)nn1 | 6.212968 |
40002:1911 | 65,935 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC2(OC3CCC3)CCC(CC)CC2)nn1 | 5.572562 |
40002:1911 | 65,938 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 4.926043 |
40002:1911 | 65,941 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc(OCC)c2)C2CCCCC2)nn1 | 5.811569 |
40002:1911 | 65,942 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NC(Cc2ccsc2)C2CCC(C)CC2)nn1 | 6.116432 |
40002:1911 | 65,947 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC(F)(F)c2ccccc2SC)nn1 | 5.580647 |
40002:1911 | 65,952 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 5.402078 |
40002:1911 | 65,953 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)N[C@@H](CC(C)C)c2csc3ccccc23)nn1 | 5.795045 |
40002:1911 | 65,960 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC2(CCC(C)C)CCCOC2)nn1 | 5.166839 |
40002:1911 | 65,971 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)Nc2cccc(OC(C)CCC)c2)nn1 | 5.89935 |
40002:1911 | 65,981 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1 | 5.563745 |
40002:1911 | 65,984 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NCCc2ccc(OC(C)C)cc2)nn1 | 5.574841 |
40002:1911 | 65,986 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1 | 6.004578 |
40002:1911 | 66,002 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC2CCCOC2C(C)C)nn1 | 5.286278 |
40002:1911 | 66,004 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)Nc2ccc(CS(C)(=O)=O)c(OC)c2)nn1 | 6.170799 |
40002:1911 | 66,005 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](CC(C)C)c2ccc3c(c2)OCCO3)nn1 | 5.954253 |
40002:1911 | 66,010 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3c(C)ccc(C)c32)nn1 | 5.807583 |
40002:1911 | 66,011 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](C)c2cccc(OC)c2C)nn1 | 5.73816 |
40002:1911 | 66,021 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 5.427101 |
40002:1911 | 66,029 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.926158 |
40002:1911 | 66,039 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 5.334207 |
40002:1911 | 66,041 | C=CCN(C)Cc1cn(CC=Cc2ccsc2C(=O)NC2CCC(CCCCC)CC2)nn1 | 5.838306 |
40002:1912 | 65,807 | CN(C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 4.964241 |
40002:1912 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)(C)N(C)C)nn2)C(C)C)cc1 | 5.327074 |
40002:1912 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C)nn1)COC | 5.225103 |
40002:1912 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C)nn1)C1CCOCC1 | 5.508577 |
40002:1912 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C)nn1 | 5.172628 |
40002:1912 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N(C)C)nn2)c1 | 5.729908 |
40002:1912 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C)nn1)C1COc2ccccc2C1 | 5.275307 |
40002:1912 | 65,842 | CN(C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 5.582392 |
40002:1912 | 65,843 | CN(C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 5.475561 |
40002:1912 | 65,849 | CN(C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 5.512176 |
40002:1912 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(C(C)(C)N(C)C)nn3)C2)cc1 | 5.810085 |
40002:1912 | 65,855 | CN(C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 5.323685 |
40002:1912 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C)nn1 | 5.175072 |
40002:1912 | 65,860 | CN(C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1 | 5.719527 |
40002:1912 | 65,863 | CN(C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 4.85719 |
40002:1912 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(C(C)(C)N(C)C)nn3)COC2)c(C)c1 | 6.109898 |
40002:1912 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C)nn1)C(C)(C)C | 5.375496 |
40002:1912 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C)nn1 | 5.67483 |
40002:1912 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C)nn1 | 5.158502 |
40002:1912 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C)nn1 | 5.44728 |
40002:1912 | 65,888 | CN(C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 4.99646 |
40002:1912 | 65,891 | CN(C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 5.683748 |
40002:1912 | 65,892 | CN(C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 4.699852 |
40002:1912 | 65,905 | CN(C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 5.680799 |
40002:1912 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)N(C)C)nn2)CCC1 | 5.420359 |
40002:1912 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C)nn1 | 5.016249 |
40002:1912 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(C(C)(C)N(C)C)nn2)c1 | 5.776868 |
40002:1912 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(C(C)(C)N(C)C)nn3)CC2)cc1 | 5.347401 |
40002:1912 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C)nn1)CC(C)(C)O2 | 5.92774 |
40002:1912 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)N(C)C)nn2)(OC2CCC2)CC1 | 5.314382 |
40002:1912 | 65,938 | CN(C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 5.010748 |
40002:1912 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)(C)N(C)C)nn2)C2CCCCC2)c1 | 5.34143 |
40002:1912 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(C(C)(C)N(C)C)nn2)CC1 | 5.823639 |
40002:1912 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C)nn1 | 5.234956 |
40002:1912 | 65,952 | CN(C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 5.116034 |
40002:1912 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C)nn1)c1csc2ccccc12 | 5.523274 |
40002:1912 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)N(C)C)nn2)CCCOC1 | 4.834526 |
40002:1912 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N(C)C)nn2)c1 | 5.452717 |
40002:1912 | 65,981 | CN(C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1 | 5.332493 |
40002:1912 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(C(C)(C)N(C)C)nn2)cc1 | 5.393069 |
40002:1912 | 65,986 | CN(C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1 | 5.68723 |
40002:1912 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C)nn1 | 5.125603 |
40002:1912 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N(C)C)nn2)ccc1CS(C)(=O)=O | 6.001104 |
40002:1912 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C)nn1)c1ccc2c(c1)OCCO2 | 5.440415 |
40002:1912 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(C(C)(C)N(C)C)nn1 | 5.374129 |
40002:1912 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(C(C)(C)N(C)C)nn2)c1C | 5.160163 |
40002:1912 | 66,021 | CN(C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 5.393176 |
40002:1912 | 66,029 | CN(C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.653875 |
40002:1912 | 66,039 | CN(C)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 4.954004 |
40002:1912 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N(C)C)nn2)CC1 | 5.807075 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.