mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:54 | 65,807 | CN(C)c1nc(C(F)(F)F)c(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)s1 | 5.132155 |
40002:54 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3sc(N(C)C)nc3C(F)(F)F)nn2)C(C)C)cc1 | 5.521163 |
40002:54 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2sc(N(C)C)nc2C(F)(F)F)nn1)COC | 5.670057 |
40002:54 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2sc(N(C)C)nc2C(F)(F)F)nn1)C1CCOCC1 | 5.645777 |
40002:54 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2sc(N(C)C)nc2C(F)(F)F)nn1 | 5.524954 |
40002:54 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3sc(N(C)C)nc3C(F)(F)F)nn2)c1 | 5.586443 |
40002:54 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2sc(N(C)C)nc2C(F)(F)F)nn1)C1COc2ccccc2C1 | 5.417259 |
40002:54 | 65,842 | CN(C)c1nc(C(F)(F)F)c(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)s1 | 5.26691 |
40002:54 | 65,843 | CN(C)c1nc(C(F)(F)F)c(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)s1 | 5.169295 |
40002:54 | 65,849 | CN(C)c1nc(C(F)(F)F)c(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)s1 | 5.073033 |
40002:54 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4sc(N(C)C)nc4C(F)(F)F)nn3)C2)cc1 | 5.88 |
40002:54 | 65,855 | CN(C)c1nc(C(F)(F)F)c(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)s1 | 5.27697 |
40002:54 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2sc(N(C)C)nc2C(F)(F)F)nn1 | 5.09685 |
40002:54 | 65,860 | CN(C)c1nc(C(F)(F)F)c(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)s1 | 5.480882 |
40002:54 | 65,863 | CN(C)c1nc(C(F)(F)F)c(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)s1 | 4.968917 |
40002:54 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4sc(N(C)C)nc4C(F)(F)F)nn3)COC2)c(C)c1 | 6.408147 |
40002:54 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2sc(N(C)C)nc2C(F)(F)F)nn1)C(C)(C)C | 5.538893 |
40002:54 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2sc(N(C)C)nc2C(F)(F)F)nn1 | 5.911031 |
40002:54 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2sc(N(C)C)nc2C(F)(F)F)nn1 | 5.468596 |
40002:54 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2sc(N(C)C)nc2C(F)(F)F)nn1 | 5.555525 |
40002:54 | 65,888 | CN(C)c1nc(C(F)(F)F)c(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)s1 | 5.230768 |
40002:54 | 65,891 | CN(C)c1nc(C(F)(F)F)c(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)s1 | 5.246449 |
40002:54 | 65,892 | CN(C)c1nc(C(F)(F)F)c(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)s1 | 5.034297 |
40002:54 | 65,905 | CN(C)c1nc(C(F)(F)F)c(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)s1 | 5.090035 |
40002:54 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3sc(N(C)C)nc3C(F)(F)F)nn2)CCC1 | 5.781476 |
40002:54 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2sc(N(C)C)nc2C(F)(F)F)nn1 | 5.37744 |
40002:54 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3sc(N(C)C)nc3C(F)(F)F)nn2)c1 | 5.860184 |
40002:54 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4sc(N(C)C)nc4C(F)(F)F)nn3)CC2)cc1 | 5.412104 |
40002:54 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3sc(N(C)C)nc3C(F)(F)F)nn1)CC(C)(C)O2 | 6.190881 |
40002:54 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3sc(N(C)C)nc3C(F)(F)F)nn2)(OC2CCC2)CC1 | 5.849595 |
40002:54 | 65,938 | CN(C)c1nc(C(F)(F)F)c(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)s1 | 4.868207 |
40002:54 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3sc(N(C)C)nc3C(F)(F)F)nn2)C2CCCCC2)c1 | 5.499092 |
40002:54 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3sc(N(C)C)nc3C(F)(F)F)nn2)CC1 | 5.802908 |
40002:54 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2sc(N(C)C)nc2C(F)(F)F)nn1 | 5.445944 |
40002:54 | 65,952 | CN(C)c1nc(C(F)(F)F)c(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)s1 | 4.901819 |
40002:54 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2sc(N(C)C)nc2C(F)(F)F)nn1)c1csc2ccccc12 | 5.502756 |
40002:54 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3sc(N(C)C)nc3C(F)(F)F)nn2)CCCOC1 | 5.569503 |
40002:54 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3sc(N(C)C)nc3C(F)(F)F)nn2)c1 | 5.400658 |
40002:54 | 65,981 | CN(C)c1nc(C(F)(F)F)c(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)s1 | 5.373072 |
40002:54 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3sc(N(C)C)nc3C(F)(F)F)nn2)cc1 | 5.575465 |
40002:54 | 65,986 | CN(C)c1nc(C(F)(F)F)c(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)s1 | 5.526354 |
40002:54 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2sc(N(C)C)nc2C(F)(F)F)nn1 | 5.750901 |
40002:54 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3sc(N(C)C)nc3C(F)(F)F)nn2)ccc1CS(C)(=O)=O | 5.762167 |
40002:54 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2sc(N(C)C)nc2C(F)(F)F)nn1)c1ccc2c(c1)OCCO2 | 5.694681 |
40002:54 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2sc(N(C)C)nc2C(F)(F)F)nn1 | 5.794272 |
40002:54 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3sc(N(C)C)nc3C(F)(F)F)nn2)c1C | 5.373704 |
40002:54 | 66,021 | CN(C)c1nc(C(F)(F)F)c(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)s1 | 5.26762 |
40002:54 | 66,029 | CN(C)c1nc(C(F)(F)F)c(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)s1 | 5.287322 |
40002:54 | 66,039 | CN(C)c1nc(C(F)(F)F)c(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)s1 | 4.965601 |
40002:54 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3sc(N(C)C)nc3C(F)(F)F)nn2)CC1 | 5.849304 |
40002:55 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2ncc(C(F)(F)F)cn2)nn1 | 5.160362 |
40002:55 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ncc(C(F)(F)F)cn3)nn2)C(C)C)cc1 | 5.518879 |
40002:55 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ncc(C(F)(F)F)cn2)nn1)COC | 5.464613 |
40002:55 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ncc(C(F)(F)F)cn2)nn1)C1CCOCC1 | 5.368942 |
40002:55 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ncc(C(F)(F)F)cn2)nn1 | 5.418886 |
40002:55 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ncc(C(F)(F)F)cn3)nn2)c1 | 5.051501 |
40002:55 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncc(C(F)(F)F)cn2)nn1)C1COc2ccccc2C1 | 5.301062 |
40002:55 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2ncc(C(F)(F)F)cn2)nn1 | 5.301831 |
40002:55 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2ncc(C(F)(F)F)cn2)nn1 | 5.174826 |
40002:55 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2ncc(C(F)(F)F)cn2)nn1 | 5.053489 |
40002:55 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ncc(C(F)(F)F)cn4)nn3)C2)cc1 | 6.049436 |
40002:55 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ncc(C(F)(F)F)cn2)nn1 | 5.361249 |
40002:55 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ncc(C(F)(F)F)cn2)nn1 | 5.310187 |
40002:55 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3ncc(C(F)(F)F)cn3)nn2)CCCC1(F)F | 5.509331 |
40002:55 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2ncc(C(F)(F)F)cn2)nn1 | 4.787198 |
40002:55 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ncc(C(F)(F)F)cn4)nn3)COC2)c(C)c1 | 6.522027 |
40002:55 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncc(C(F)(F)F)cn2)nn1)C(C)(C)C | 5.482783 |
40002:55 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ncc(C(F)(F)F)cn2)nn1 | 5.824074 |
40002:55 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ncc(C(F)(F)F)cn2)nn1 | 5.328039 |
40002:55 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ncc(C(F)(F)F)cn2)nn1 | 5.356169 |
40002:55 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3ncc(C(F)(F)F)cn3)nn1)CO2 | 5.428016 |
40002:55 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2ncc(C(F)(F)F)cn2)nn1 | 5.268511 |
40002:55 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2ncc(C(F)(F)F)cn2)nn1 | 5.044731 |
40002:55 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2ncc(C(F)(F)F)cn2)nn1 | 5.368795 |
40002:55 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ncc(C(F)(F)F)cn3)nn2)CCC1 | 5.982585 |
40002:55 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ncc(C(F)(F)F)cn2)nn1 | 5.019958 |
40002:55 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ncc(C(F)(F)F)cn3)nn2)c1 | 5.636494 |
40002:55 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ncc(C(F)(F)F)cn4)nn3)CC2)cc1 | 5.067231 |
40002:55 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ncc(C(F)(F)F)cn3)nn1)CC(C)(C)O2 | 6.344897 |
40002:55 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ncc(C(F)(F)F)cn3)nn2)(OC2CCC2)CC1 | 5.688938 |
40002:55 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2ncc(C(F)(F)F)cn2)nn1 | 4.827199 |
40002:55 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ncc(C(F)(F)F)cn3)nn2)C2CCCCC2)c1 | 5.481643 |
40002:55 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ncc(C(F)(F)F)cn3)nn2)CC1 | 5.62308 |
40002:55 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ncc(C(F)(F)F)cn2)nn1 | 5.294231 |
40002:55 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2ncc(C(F)(F)F)cn2)nn1 | 5.00662 |
40002:55 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ncc(C(F)(F)F)cn2)nn1)c1csc2ccccc12 | 5.440613 |
40002:55 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ncc(C(F)(F)F)cn3)nn2)CCCOC1 | 5.49355 |
40002:55 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ncc(C(F)(F)F)cn3)nn2)c1 | 5.437955 |
40002:55 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3ncc(C(F)(F)F)cn3)nn2)cc1 | 5.451924 |
40002:55 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ncc(C(F)(F)F)cn3)nn2)cc1 | 5.493679 |
40002:55 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ncc(C(F)(F)F)cn2)nn1 | 6.072736 |
40002:55 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ncc(C(F)(F)F)cn2)nn1 | 5.655757 |
40002:55 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ncc(C(F)(F)F)cn3)nn2)ccc1CS(C)(=O)=O | 5.479427 |
40002:55 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncc(C(F)(F)F)cn2)nn1)c1ccc2c(c1)OCCO2 | 5.810907 |
40002:55 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ncc(C(F)(F)F)cn2)nn1 | 5.655155 |
40002:55 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ncc(C(F)(F)F)cn3)nn2)c1C | 5.378404 |
40002:55 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3ncc(C(F)(F)F)cn3)nn2)CCCC1 | 5.091155 |
40002:55 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ncc(C(F)(F)F)cn2)nn1 | 5.260822 |
40002:55 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2ncc(C(F)(F)F)cn2)nn1 | 4.827689 |
40002:55 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ncc(C(F)(F)F)cn3)nn2)CC1 | 5.752304 |
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