mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:979 | 65,807 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)n1 | 5.433901 |
40002:979 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CSc3nc(CC)cs3)nn2)C(C)C)cc1 | 5.773601 |
40002:979 | 65,822 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)NCC(C)(CC)COC)nn2)n1 | 5.673634 |
40002:979 | 65,828 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)N[C@@H](c3sccc3C)C3CCOCC3)nn2)n1 | 5.669488 |
40002:979 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(CSc2nc(CC)cs2)nn1 | 5.589031 |
40002:979 | 65,835 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)Nc3cc(OC)ccc3Sc3ccccc3)nn2)n1 | 5.96952 |
40002:979 | 65,841 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)n1 | 5.786112 |
40002:979 | 65,842 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)n1 | 5.595251 |
40002:979 | 65,843 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)n1 | 5.502882 |
40002:979 | 65,849 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)n1 | 5.641939 |
40002:979 | 65,852 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)NCC3CC(c4ccc(C(C)CC)cc4)C3)nn2)n1 | 6.146874 |
40002:979 | 65,855 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)n1 | 5.726292 |
40002:979 | 65,858 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)Nc3cc(S(F)(F)(F)(F)F)ccc3OC)nn2)n1 | 5.061212 |
40002:979 | 65,860 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)n1 | 5.189603 |
40002:979 | 65,863 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)n1 | 5.300247 |
40002:979 | 65,866 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)NC(C)C3(c4c(C)cc(C)cc4C)COC3)nn2)n1 | 6.100563 |
40002:979 | 65,867 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)N[C@H](c3sccc3C)C(C)(C)C)nn2)n1 | 6.01788 |
40002:979 | 65,869 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)Nc3c(C)cc(C)cc3CC)nn2)n1 | 6.081582 |
40002:979 | 65,872 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)n1 | 5.609243 |
40002:979 | 65,873 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)NC3CCCOc4cc(OC)ccc43)nn2)n1 | 5.645214 |
40002:979 | 65,888 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)n1 | 5.385186 |
40002:979 | 65,891 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)n1 | 5.903767 |
40002:979 | 65,892 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)n1 | 4.960766 |
40002:979 | 65,905 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)n1 | 5.88711 |
40002:979 | 65,917 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)NCC3(c4ccc(C(C)(C)C)cc4C)CCC3)nn2)n1 | 6.258667 |
40002:979 | 65,918 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3OC)nn2)n1 | 5.267386 |
40002:979 | 65,919 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)NCCC3CC3c3cc(C)cs3)nn2)n1 | 6.181048 |
40002:979 | 65,920 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(OC)cc4)CC3)nn2)n1 | 5.78055 |
40002:979 | 65,931 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)NCC(C)c3cc4c(cc3C)OC(C)(C)C4)nn2)n1 | 6.364638 |
40002:979 | 65,935 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)NCC3(OC4CCC4)CCC(CC)CC3)nn2)n1 | 5.445654 |
40002:979 | 65,938 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)n1 | 4.895299 |
40002:979 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CSc3nc(CC)cs3)nn2)C2CCCCC2)c1 | 5.741023 |
40002:979 | 65,942 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)n1 | 6.022144 |
40002:979 | 65,947 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)NCC(F)(F)c3ccccc3SC)nn2)n1 | 5.404779 |
40002:979 | 65,952 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)n1 | 4.96078 |
40002:979 | 65,953 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)n1 | 5.763922 |
40002:979 | 65,960 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)n1 | 5.223462 |
40002:979 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(CSc3nc(CC)cs3)nn2)c1 | 5.854936 |
40002:979 | 65,981 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)n1 | 5.998425 |
40002:979 | 65,984 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)n1 | 5.540189 |
40002:979 | 65,986 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)n1 | 6.169368 |
40002:979 | 66,002 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)n1 | 5.168898 |
40002:979 | 66,004 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)Nc3ccc(CS(C)(=O)=O)c(OC)c3)nn2)n1 | 6.026542 |
40002:979 | 66,005 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)n1 | 5.973404 |
40002:979 | 66,010 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4c(C)ccc(C)c43)nn2)n1 | 5.671855 |
40002:979 | 66,011 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)N[C@H](C)c3cccc(OC)c3C)nn2)n1 | 5.639125 |
40002:979 | 66,021 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)n1 | 5.176135 |
40002:979 | 66,029 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)n1 | 5.622773 |
40002:979 | 66,039 | CCc1csc(SCc2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)n1 | 5.048957 |
40002:979 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(CSc3nc(CC)cs3)nn2)CC1 | 6.232063 |
40002:981 | 65,807 | CC(c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1)N(C)C | 5.424398 |
40002:981 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)N(C)C)nn2)C(C)C)cc1 | 5.510435 |
40002:981 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(C(C)N(C)C)nn1)COC | 5.49865 |
40002:981 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)N(C)C)nn1)C1CCOCC1 | 5.599917 |
40002:981 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C(C)N(C)C)nn1 | 5.524597 |
40002:981 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(C(C)N(C)C)nn2)c1 | 5.752138 |
40002:981 | 65,841 | CC(c1cn(CC=Cc2ccsc2C(=O)N[C@H](C)C2COc3ccccc3C2)nn1)N(C)C | 5.418446 |
40002:981 | 65,842 | CC(c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1)N(C)C | 5.593429 |
40002:981 | 65,843 | CC(c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1)N(C)C | 5.551113 |
40002:981 | 65,849 | CC(c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1)N(C)C | 5.668507 |
40002:981 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(C(C)N(C)C)nn3)C2)cc1 | 6.034756 |
40002:981 | 65,855 | CC(c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1)N(C)C | 5.413857 |
40002:981 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(C(C)N(C)C)nn1 | 5.294283 |
40002:981 | 65,860 | CC(c1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1)N(C)C | 5.981347 |
40002:981 | 65,863 | CC(c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1)N(C)C | 5.087393 |
40002:981 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(C(C)N(C)C)nn3)COC2)c(C)c1 | 6.247547 |
40002:981 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)N(C)C)nn1)C(C)(C)C | 5.523713 |
40002:981 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C(C)N(C)C)nn1 | 5.76998 |
40002:981 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)N(C)C)nn1 | 5.321997 |
40002:981 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(C(C)N(C)C)nn1 | 5.386033 |
40002:981 | 65,888 | CC(c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1)N(C)C | 5.188663 |
40002:981 | 65,891 | CC(c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1)N(C)C | 5.92763 |
40002:981 | 65,892 | CC(c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1)N(C)C | 5.004703 |
40002:981 | 65,905 | CC(c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1)N(C)C | 5.994416 |
40002:981 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(C(C)N(C)C)nn2)CCC1 | 5.735429 |
40002:981 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)N(C)C)nn1 | 5.054747 |
40002:981 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(C(C)N(C)C)nn2)c1 | 5.958811 |
40002:981 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(C(C)N(C)C)nn3)CC2)cc1 | 5.427562 |
40002:981 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(C(C)N(C)C)nn1)CC(C)(C)O2 | 6.217443 |
40002:981 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(C(C)N(C)C)nn2)(OC2CCC2)CC1 | 5.586859 |
40002:981 | 65,938 | CC(c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1)N(C)C | 5.364362 |
40002:981 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)N(C)C)nn2)C2CCCCC2)c1 | 5.621244 |
40002:981 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(C(C)N(C)C)nn2)CC1 | 5.95368 |
40002:981 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(C(C)N(C)C)nn1 | 5.394974 |
40002:981 | 65,952 | CC(c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1)N(C)C | 5.387203 |
40002:981 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)N(C)C)nn1)c1csc2ccccc12 | 5.656283 |
40002:981 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(C(C)N(C)C)nn2)CCCOC1 | 5.094861 |
40002:981 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C(C)N(C)C)nn2)c1 | 5.648699 |
40002:981 | 65,981 | CC(c1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1)N(C)C | 5.569943 |
40002:981 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(C(C)N(C)C)nn2)cc1 | 5.590199 |
40002:981 | 65,986 | CC(c1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1)N(C)C | 6.227047 |
40002:981 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(C(C)N(C)C)nn1 | 5.333884 |
40002:981 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(C(C)N(C)C)nn2)ccc1CS(C)(=O)=O | 5.961056 |
40002:981 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)N(C)C)nn1)c1ccc2c(c1)OCCO2 | 5.597867 |
40002:981 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(C(C)N(C)C)nn1 | 5.480499 |
40002:981 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(C(C)N(C)C)nn2)c1C | 5.339859 |
40002:981 | 66,021 | CC(c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1)N(C)C | 5.637361 |
40002:981 | 66,029 | CC(c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1)N(C)C | 5.623572 |
40002:981 | 66,039 | CC(c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1)N(C)C | 5.18342 |
40002:981 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C(C)N(C)C)nn2)CC1 | 6.188522 |
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