mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:253 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2ccc3sc4ccccc4c3c2)nn1 | 6.025429 |
40002:253 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc4sc5ccccc5c4c3)nn2)C(C)C)cc1 | 5.685876 |
40002:253 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccc3sc4ccccc4c3c2)nn1)COC | 5.793563 |
40002:253 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc3sc4ccccc4c3c2)nn1)C1CCOCC1 | 5.742554 |
40002:253 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccc3sc4ccccc4c3c2)nn1 | 5.603631 |
40002:253 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccc4sc5ccccc5c4c3)nn2)c1 | 5.397199 |
40002:253 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc3sc4ccccc4c3c2)nn1)C1COc2ccccc2C1 | 5.821654 |
40002:253 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccc3sc4ccccc4c3c2)nn1 | 5.917033 |
40002:253 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2ccc3sc4ccccc4c3c2)nn1 | 6.639307 |
40002:253 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2ccc3sc4ccccc4c3c2)nn1 | 6.231723 |
40002:253 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccc5sc6ccccc6c5c4)nn3)C2)cc1 | 6.448673 |
40002:253 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccc3sc4ccccc4c3c2)nn1 | 5.980911 |
40002:253 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccc3sc4ccccc4c3c2)nn1 | 4.626236 |
40002:253 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3ccc4sc5ccccc5c4c3)nn2)CCCC1(F)F | 5.490367 |
40002:253 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2ccc3sc4ccccc4c3c2)nn1 | 5.476998 |
40002:253 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccc5sc6ccccc6c5c4)nn3)COC2)c(C)c1 | 6.434293 |
40002:253 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc3sc4ccccc4c3c2)nn1)C(C)(C)C | 5.511382 |
40002:253 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccc3sc4ccccc4c3c2)nn1 | 5.699298 |
40002:253 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc3sc4ccccc4c3c2)nn1 | 5.926373 |
40002:253 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccc3sc4ccccc4c3c2)nn1 | 5.400881 |
40002:253 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3ccc4sc5ccccc5c4c3)nn1)CO2 | 5.454735 |
40002:253 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2ccc3sc4ccccc4c3c2)nn1 | 6.209479 |
40002:253 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2ccc3sc4ccccc4c3c2)nn1 | 6.122711 |
40002:253 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2ccc3sc4ccccc4c3c2)nn1 | 6.699422 |
40002:253 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc4sc5ccccc5c4c3)nn2)CCC1 | 6.222336 |
40002:253 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc3sc4ccccc4c3c2)nn1 | 4.758777 |
40002:253 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccc4sc5ccccc5c4c3)nn2)c1 | 6.132075 |
40002:253 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccc5sc6ccccc6c5c4)nn3)CC2)cc1 | 5.511261 |
40002:253 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ccc4sc5ccccc5c4c3)nn1)CC(C)(C)O2 | 6.403815 |
40002:253 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccc4sc5ccccc5c4c3)nn2)(OC2CCC2)CC1 | 6.312616 |
40002:253 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2ccc3sc4ccccc4c3c2)nn1 | 5.678146 |
40002:253 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc4sc5ccccc5c4c3)nn2)C2CCCCC2)c1 | 5.851103 |
40002:253 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ccc4sc5ccccc5c4c3)nn2)CC1 | 6.411556 |
40002:253 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccc3sc4ccccc4c3c2)nn1 | 5.093761 |
40002:253 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2ccc3sc4ccccc4c3c2)nn1 | 5.637247 |
40002:253 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc3sc4ccccc4c3c2)nn1)c1csc2ccccc12 | 6.176332 |
40002:253 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc4sc5ccccc5c4c3)nn2)CCCOC1 | 6.084265 |
40002:253 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc4sc5ccccc5c4c3)nn2)c1 | 5.861058 |
40002:253 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc4sc5ccccc5c4c3)nn2)cc1 | 5.851706 |
40002:253 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ccc4sc5ccccc5c4c3)nn2)cc1 | 5.872715 |
40002:253 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ccc3sc4ccccc4c3c2)nn1 | 6.640527 |
40002:253 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ccc3sc4ccccc4c3c2)nn1 | 6.154054 |
40002:253 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccc4sc5ccccc5c4c3)nn2)ccc1CS(C)(=O)=O | 5.780135 |
40002:253 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc3sc4ccccc4c3c2)nn1)c1ccc2c(c1)OCCO2 | 6.382537 |
40002:253 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ccc3sc4ccccc4c3c2)nn1 | 5.87416 |
40002:253 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccc4sc5ccccc5c4c3)nn2)c1C | 5.344423 |
40002:253 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc4sc5ccccc5c4c3)nn2)CCCC1 | 5.583273 |
40002:253 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccc3sc4ccccc4c3c2)nn1 | 5.800918 |
40002:253 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2ccc3sc4ccccc4c3c2)nn1 | 6.232656 |
40002:253 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccc4sc5ccccc5c4c3)nn2)CC1 | 6.396648 |
40002:254 | 65,807 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)n1 | 5.42756 |
40002:254 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3cccc(C)n3)nn2)C(C)C)cc1 | 5.708617 |
40002:254 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(Cc2cccc(C)n2)nn1)COC | 5.798048 |
40002:254 | 65,828 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)N[C@@H](c3sccc3C)C3CCOCC3)nn2)n1 | 5.967238 |
40002:254 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(Cc2cccc(C)n2)nn1 | 5.468358 |
40002:254 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(Cc3cccc(C)n3)nn2)c1 | 5.487972 |
40002:254 | 65,841 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)n1 | 5.872872 |
40002:254 | 65,842 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)n1 | 5.766889 |
40002:254 | 65,843 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)n1 | 5.93913 |
40002:254 | 65,849 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)n1 | 5.773502 |
40002:254 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(Cc4cccc(C)n4)nn3)C2)cc1 | 6.560494 |
40002:254 | 65,855 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)n1 | 5.790571 |
40002:254 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(Cc2cccc(C)n2)nn1 | 5.309063 |
40002:254 | 65,860 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)n1 | 5.63675 |
40002:254 | 65,863 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)n1 | 4.936418 |
40002:254 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(Cc4cccc(C)n4)nn3)COC2)c(C)c1 | 6.66481 |
40002:254 | 65,867 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)N[C@H](c3sccc3C)C(C)(C)C)nn2)n1 | 5.996499 |
40002:254 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(Cc2cccc(C)n2)nn1 | 5.669938 |
40002:254 | 65,872 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)n1 | 5.444155 |
40002:254 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(Cc2cccc(C)n2)nn1 | 5.508088 |
40002:254 | 65,888 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)n1 | 5.413368 |
40002:254 | 65,891 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)n1 | 5.949057 |
40002:254 | 65,892 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)n1 | 5.314735 |
40002:254 | 65,905 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)n1 | 6.255209 |
40002:254 | 65,917 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)NCC3(c4ccc(C(C)(C)C)cc4C)CCC3)nn2)n1 | 6.228844 |
40002:254 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cc2cccc(C)n2)nn1 | 4.741302 |
40002:254 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(Cc3cccc(C)n3)nn2)c1 | 6.103432 |
40002:254 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(Cc4cccc(C)n4)nn3)CC2)cc1 | 5.341634 |
40002:254 | 65,931 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)NCC(C)c3cc4c(cc3C)OC(C)(C)C4)nn2)n1 | 6.604217 |
40002:254 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(Cc3cccc(C)n3)nn2)(OC2CCC2)CC1 | 5.966829 |
40002:254 | 65,938 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)n1 | 5.107223 |
40002:254 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3cccc(C)n3)nn2)C2CCCCC2)c1 | 5.873177 |
40002:254 | 65,942 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)n1 | 6.182753 |
40002:254 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(Cc2cccc(C)n2)nn1 | 5.385058 |
40002:254 | 65,952 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)n1 | 5.073 |
40002:254 | 65,953 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)n1 | 6.053501 |
40002:254 | 65,960 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)n1 | 5.551991 |
40002:254 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(Cc3cccc(C)n3)nn2)c1 | 5.926384 |
40002:254 | 65,981 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)n1 | 6.026018 |
40002:254 | 65,984 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)n1 | 5.465029 |
40002:254 | 65,986 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)n1 | 6.625297 |
40002:254 | 66,002 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)n1 | 5.406951 |
40002:254 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(Cc3cccc(C)n3)nn2)ccc1CS(C)(=O)=O | 5.873147 |
40002:254 | 66,005 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)n1 | 6.459304 |
40002:254 | 66,010 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4c(C)ccc(C)c43)nn2)n1 | 5.886381 |
40002:254 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(Cc3cccc(C)n3)nn2)c1C | 5.536344 |
40002:254 | 66,021 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)n1 | 5.420404 |
40002:254 | 66,029 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)n1 | 5.43473 |
40002:254 | 66,039 | Cc1cccc(Cc2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)n1 | 5.313755 |
40002:254 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(Cc3cccc(C)n3)nn2)CC1 | 6.385207 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.