mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:971 | 65,807 | CC(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)c1 | 5.900919 |
40002:971 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(C)C)c3)nn2)C(C)C)cc1 | 5.616909 |
40002:971 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cccc(C(C)C)c2)nn1)COC | 5.651363 |
40002:971 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(C)C)c2)nn1)C1CCOCC1 | 5.990157 |
40002:971 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(C)C)c2)nn1 | 5.429985 |
40002:971 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(C)C)c3)nn2)c1 | 5.569713 |
40002:971 | 65,841 | CC(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)c1 | 6.165443 |
40002:971 | 65,842 | CC(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)c1 | 6.050308 |
40002:971 | 65,843 | CC(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)c1 | 6.388109 |
40002:971 | 65,849 | CC(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)c1 | 6.223828 |
40002:971 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cccc(C(C)C)c4)nn3)C2)cc1 | 6.427834 |
40002:971 | 65,855 | CC(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)c1 | 5.890317 |
40002:971 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(C)C)c2)nn1 | 4.847347 |
40002:971 | 65,860 | CC(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)c1 | 5.842079 |
40002:971 | 65,863 | CC(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)c1 | 5.096629 |
40002:971 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cccc(C(C)C)c4)nn3)COC2)c(C)c1 | 6.454016 |
40002:971 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(C)C)c2)nn1)C(C)(C)C | 5.348282 |
40002:971 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(C)C)c2)nn1 | 5.687234 |
40002:971 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cccc(C(C)C)c2)nn1 | 5.770426 |
40002:971 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(C)C)c2)nn1 | 5.70587 |
40002:971 | 65,888 | CC(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)c1 | 5.471346 |
40002:971 | 65,891 | CC(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)c1 | 6.250608 |
40002:971 | 65,892 | CC(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)c1 | 5.660262 |
40002:971 | 65,905 | CC(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)c1 | 6.729456 |
40002:971 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cccc(C(C)C)c3)nn2)CCC1 | 5.846422 |
40002:971 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cccc(C(C)C)c2)nn1 | 4.830927 |
40002:971 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cccc(C(C)C)c3)nn2)c1 | 6.228412 |
40002:971 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cccc(C(C)C)c4)nn3)CC2)cc1 | 5.333788 |
40002:971 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cccc(C(C)C)c3)nn1)CC(C)(C)O2 | 6.30928 |
40002:971 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cccc(C(C)C)c3)nn2)(OC2CCC2)CC1 | 6.257801 |
40002:971 | 65,938 | CC(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)c1 | 5.447057 |
40002:971 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(C)C)c3)nn2)C2CCCCC2)c1 | 5.92134 |
40002:971 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(C)C)c3)nn2)CC1 | 6.501005 |
40002:971 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cccc(C(C)C)c2)nn1 | 5.134414 |
40002:971 | 65,952 | CC(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)c1 | 5.689065 |
40002:971 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(C)C)c2)nn1)c1csc2ccccc12 | 6.216827 |
40002:971 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cccc(C(C)C)c3)nn2)CCCOC1 | 6.054905 |
40002:971 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(C)C)c3)nn2)c1 | 5.777684 |
40002:971 | 65,981 | CC(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)c1 | 5.978637 |
40002:971 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cccc(C(C)C)c3)nn2)cc1 | 5.782533 |
40002:971 | 65,986 | CC(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)c1 | 6.725492 |
40002:971 | 66,002 | CC(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)c1 | 5.633168 |
40002:971 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(C)C)c3)nn2)ccc1CS(C)(=O)=O | 5.752807 |
40002:971 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(C)C)c2)nn1)c1ccc2c(c1)OCCO2 | 6.384325 |
40002:971 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(C)C)c2)nn1 | 5.912781 |
40002:971 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(C)C)c3)nn2)c1C | 5.33375 |
40002:971 | 66,021 | CC(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)c1 | 5.798338 |
40002:971 | 66,029 | CC(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)c1 | 5.698054 |
40002:971 | 66,039 | CC(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)c1 | 5.909083 |
40002:971 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(C)C)c3)nn2)CC1 | 6.351974 |
40002:977 | 65,807 | Cc1cc2ccccc2n1Cc1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 5.182489 |
40002:977 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cn3c(C)cc4ccccc43)nn2)C(C)C)cc1 | 5.230316 |
40002:977 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(Cn2c(C)cc3ccccc32)nn1)COC | 5.386021 |
40002:977 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(Cn2c(C)cc3ccccc32)nn1)C1CCOCC1 | 5.270556 |
40002:977 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(Cn2c(C)cc3ccccc32)nn1 | 5.199314 |
40002:977 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(Cn3c(C)cc4ccccc43)nn2)c1 | 5.165337 |
40002:977 | 65,841 | Cc1cc2ccccc2n1Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](C)C2COc3ccccc3C2)nn1 | 5.701632 |
40002:977 | 65,842 | Cc1cc2ccccc2n1Cc1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 5.44876 |
40002:977 | 65,843 | Cc1cc2ccccc2n1Cc1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 5.96108 |
40002:977 | 65,849 | Cc1cc2ccccc2n1Cc1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 5.66271 |
40002:977 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(Cn4c(C)cc5ccccc54)nn3)C2)cc1 | 5.958193 |
40002:977 | 65,855 | Cc1cc2ccccc2n1Cc1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 5.531577 |
40002:977 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(Cn2c(C)cc3ccccc32)nn1 | 4.842241 |
40002:977 | 65,860 | Cc1cc2ccccc2n1Cc1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1 | 5.465515 |
40002:977 | 65,863 | Cc1cc2ccccc2n1Cc1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 4.934293 |
40002:977 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(Cn4c(C)cc5ccccc54)nn3)COC2)c(C)c1 | 6.191648 |
40002:977 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(Cn2c(C)cc3ccccc32)nn1)C(C)(C)C | 5.121714 |
40002:977 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(Cn2c(C)cc3ccccc32)nn1 | 5.347147 |
40002:977 | 65,872 | Cc1cc2ccccc2n1Cc1cn(CC=Cc2ccsc2C(=O)NCc2ccccc2CC(C)C)nn1 | 5.291532 |
40002:977 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(Cn2c(C)cc3ccccc32)nn1 | 5.103238 |
40002:977 | 65,888 | Cc1cc2ccccc2n1Cc1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 5.107874 |
40002:977 | 65,891 | Cc1cc2ccccc2n1Cc1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 5.772984 |
40002:977 | 65,892 | Cc1cc2ccccc2n1Cc1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 5.415556 |
40002:977 | 65,905 | Cc1cc2ccccc2n1Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 6.216646 |
40002:977 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(Cn3c(C)cc4ccccc43)nn2)CCC1 | 5.75424 |
40002:977 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cn2c(C)cc3ccccc32)nn1 | 4.617559 |
40002:977 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(Cn3c(C)cc4ccccc43)nn2)c1 | 5.734449 |
40002:977 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(Cn4c(C)cc5ccccc54)nn3)CC2)cc1 | 4.96465 |
40002:977 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(Cn3c(C)cc4ccccc43)nn1)CC(C)(C)O2 | 6.106194 |
40002:977 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(Cn3c(C)cc4ccccc43)nn2)(OC2CCC2)CC1 | 5.703851 |
40002:977 | 65,938 | Cc1cc2ccccc2n1Cc1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 5.041807 |
40002:977 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cn3c(C)cc4ccccc43)nn2)C2CCCCC2)c1 | 5.349549 |
40002:977 | 65,942 | Cc1cc2ccccc2n1Cc1cn(CC=Cc2ccsc2C(=O)NC(Cc2ccsc2)C2CCC(C)CC2)nn1 | 5.983708 |
40002:977 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(Cn2c(C)cc3ccccc32)nn1 | 4.99681 |
40002:977 | 65,952 | Cc1cc2ccccc2n1Cc1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 5.137139 |
40002:977 | 65,953 | Cc1cc2ccccc2n1Cc1cn(CC=Cc2ccsc2C(=O)N[C@@H](CC(C)C)c2csc3ccccc23)nn1 | 5.753648 |
40002:977 | 65,960 | Cc1cc2ccccc2n1Cc1cn(CC=Cc2ccsc2C(=O)NCC2(CCC(C)C)CCCOC2)nn1 | 5.452982 |
40002:977 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(Cn3c(C)cc4ccccc43)nn2)c1 | 5.376267 |
40002:977 | 65,981 | Cc1cc2ccccc2n1Cc1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1 | 5.476296 |
40002:977 | 65,984 | Cc1cc2ccccc2n1Cc1cn(CC=Cc2ccsc2C(=O)NCCc2ccc(OC(C)C)cc2)nn1 | 5.212492 |
40002:977 | 65,986 | Cc1cc2ccccc2n1Cc1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1 | 6.38536 |
40002:977 | 66,002 | Cc1cc2ccccc2n1Cc1cn(CC=Cc2ccsc2C(=O)NCC2CCCOC2C(C)C)nn1 | 5.214418 |
40002:977 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(Cn3c(C)cc4ccccc43)nn2)ccc1CS(C)(=O)=O | 5.489335 |
40002:977 | 66,005 | Cc1cc2ccccc2n1Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](CC(C)C)c2ccc3c(c2)OCCO3)nn1 | 6.206585 |
40002:977 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(Cn2c(C)cc3ccccc32)nn1 | 5.436266 |
40002:977 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(Cn3c(C)cc4ccccc43)nn2)c1C | 5.046001 |
40002:977 | 66,021 | Cc1cc2ccccc2n1Cc1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 5.443694 |
40002:977 | 66,029 | Cc1cc2ccccc2n1Cc1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.36033 |
40002:977 | 66,039 | Cc1cc2ccccc2n1Cc1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 5.427642 |
40002:977 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(Cn3c(C)cc4ccccc43)nn2)CC1 | 5.957726 |
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