mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:1793 | 65,807 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)cc1 | 4.867904 |
40002:1793 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CSc3ccc(C)cc3)nn2)C(C)C)cc1 | 5.312544 |
40002:1793 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(CSc2ccc(C)cc2)nn1)COC | 5.522136 |
40002:1793 | 65,828 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)N[C@@H](c3sccc3C)C3CCOCC3)nn2)cc1 | 5.624612 |
40002:1793 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(CSc2ccc(C)cc2)nn1 | 5.261569 |
40002:1793 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(CSc3ccc(C)cc3)nn2)c1 | 5.353711 |
40002:1793 | 65,841 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)cc1 | 5.210339 |
40002:1793 | 65,842 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)cc1 | 5.223824 |
40002:1793 | 65,843 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)cc1 | 5.464357 |
40002:1793 | 65,849 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)cc1 | 5.248705 |
40002:1793 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(CSc4ccc(C)cc4)nn3)C2)cc1 | 6.11635 |
40002:1793 | 65,855 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)cc1 | 5.357643 |
40002:1793 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(CSc2ccc(C)cc2)nn1 | 4.856703 |
40002:1793 | 65,860 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)cc1 | 5.150487 |
40002:1793 | 65,863 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)cc1 | 4.693988 |
40002:1793 | 65,866 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)NC(C)C3(c4c(C)cc(C)cc4C)COC3)nn2)cc1 | 5.814673 |
40002:1793 | 65,867 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)N[C@H](c3sccc3C)C(C)(C)C)nn2)cc1 | 5.52208 |
40002:1793 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(CSc2ccc(C)cc2)nn1 | 5.490399 |
40002:1793 | 65,872 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)cc1 | 5.016162 |
40002:1793 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(CSc2ccc(C)cc2)nn1 | 5.35045 |
40002:1793 | 65,888 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)cc1 | 4.854147 |
40002:1793 | 65,891 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)cc1 | 5.441742 |
40002:1793 | 65,892 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)cc1 | 4.963665 |
40002:1793 | 65,905 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)cc1 | 5.780382 |
40002:1793 | 65,917 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)NCC3(c4ccc(C(C)(C)C)cc4C)CCC3)nn2)cc1 | 5.976129 |
40002:1793 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CSc2ccc(C)cc2)nn1 | 4.765677 |
40002:1793 | 65,919 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)NCCC3CC3c3cc(C)cs3)nn2)cc1 | 5.798833 |
40002:1793 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(CSc4ccc(C)cc4)nn3)CC2)cc1 | 5.181933 |
40002:1793 | 65,931 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)NCC(C)c3cc4c(cc3C)OC(C)(C)C4)nn2)cc1 | 6.0615 |
40002:1793 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(CSc3ccc(C)cc3)nn2)(OC2CCC2)CC1 | 5.885103 |
40002:1793 | 65,938 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)cc1 | 4.851362 |
40002:1793 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CSc3ccc(C)cc3)nn2)C2CCCCC2)c1 | 5.521226 |
40002:1793 | 65,942 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)cc1 | 5.769173 |
40002:1793 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(CSc2ccc(C)cc2)nn1 | 5.193336 |
40002:1793 | 65,952 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)cc1 | 4.757031 |
40002:1793 | 65,953 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)cc1 | 5.462994 |
40002:1793 | 65,960 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)cc1 | 5.237706 |
40002:1793 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(CSc3ccc(C)cc3)nn2)c1 | 5.51627 |
40002:1793 | 65,981 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)cc1 | 5.483423 |
40002:1793 | 65,984 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)cc1 | 5.012451 |
40002:1793 | 65,986 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)cc1 | 6.106859 |
40002:1793 | 66,002 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)cc1 | 4.83218 |
40002:1793 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(CSc3ccc(C)cc3)nn2)ccc1CS(C)(=O)=O | 5.617724 |
40002:1793 | 66,005 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)cc1 | 5.769074 |
40002:1793 | 66,010 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4c(C)ccc(C)c43)nn2)cc1 | 5.150141 |
40002:1793 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(CSc3ccc(C)cc3)nn2)c1C | 5.240874 |
40002:1793 | 66,021 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)cc1 | 5.313011 |
40002:1793 | 66,029 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)cc1 | 5.040825 |
40002:1793 | 66,039 | Cc1ccc(SCc2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)cc1 | 5.100148 |
40002:1793 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(CSc3ccc(C)cc3)nn2)CC1 | 6.076938 |
40002:1794 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(CSc2ccc3ccccc3c2)nn1 | 5.41175 |
40002:1794 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CSc3ccc4ccccc4c3)nn2)C(C)C)cc1 | 5.435049 |
40002:1794 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(CSc2ccc3ccccc3c2)nn1)COC | 5.571929 |
40002:1794 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(CSc2ccc3ccccc3c2)nn1)C1CCOCC1 | 5.664373 |
40002:1794 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(CSc2ccc3ccccc3c2)nn1 | 5.284365 |
40002:1794 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(CSc3ccc4ccccc4c3)nn2)c1 | 5.394056 |
40002:1794 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(CSc2ccc3ccccc3c2)nn1)C1COc2ccccc2C1 | 5.811493 |
40002:1794 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(CSc2ccc3ccccc3c2)nn1 | 5.478666 |
40002:1794 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(CSc2ccc3ccccc3c2)nn1 | 6.095834 |
40002:1794 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(CSc2ccc3ccccc3c2)nn1 | 5.582403 |
40002:1794 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(CSc4ccc5ccccc5c4)nn3)C2)cc1 | 6.218863 |
40002:1794 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(CSc2ccc3ccccc3c2)nn1 | 5.608772 |
40002:1794 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(CSc2ccc3ccccc3c2)nn1 | 4.617645 |
40002:1794 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(CSc3ccc4ccccc4c3)nn2)CCCC1(F)F | 5.425936 |
40002:1794 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(CSc2ccc3ccccc3c2)nn1 | 5.032137 |
40002:1794 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(CSc4ccc5ccccc5c4)nn3)COC2)c(C)c1 | 6.411131 |
40002:1794 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(CSc2ccc3ccccc3c2)nn1)C(C)(C)C | 5.197594 |
40002:1794 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(CSc2ccc3ccccc3c2)nn1 | 5.476959 |
40002:1794 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CSc2ccc3ccccc3c2)nn1 | 5.629341 |
40002:1794 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(CSc2ccc3ccccc3c2)nn1 | 5.380499 |
40002:1794 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(CSc3ccc4ccccc4c3)nn1)CO2 | 5.369175 |
40002:1794 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(CSc2ccc3ccccc3c2)nn1 | 5.874763 |
40002:1794 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(CSc2ccc3ccccc3c2)nn1 | 5.611977 |
40002:1794 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(CSc2ccc3ccccc3c2)nn1 | 6.195536 |
40002:1794 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(CSc3ccc4ccccc4c3)nn2)CCC1 | 5.964477 |
40002:1794 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CSc2ccc3ccccc3c2)nn1 | 4.749935 |
40002:1794 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(CSc3ccc4ccccc4c3)nn2)c1 | 6.044646 |
40002:1794 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(CSc4ccc5ccccc5c4)nn3)CC2)cc1 | 5.414357 |
40002:1794 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(CSc3ccc4ccccc4c3)nn1)CC(C)(C)O2 | 6.212367 |
40002:1794 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(CSc3ccc4ccccc4c3)nn2)(OC2CCC2)CC1 | 5.984277 |
40002:1794 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(CSc2ccc3ccccc3c2)nn1 | 5.509151 |
40002:1794 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CSc3ccc4ccccc4c3)nn2)C2CCCCC2)c1 | 5.634635 |
40002:1794 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(CSc3ccc4ccccc4c3)nn2)CC1 | 6.229026 |
40002:1794 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(CSc2ccc3ccccc3c2)nn1 | 5.036139 |
40002:1794 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(CSc2ccc3ccccc3c2)nn1 | 5.356107 |
40002:1794 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(CSc2ccc3ccccc3c2)nn1)c1csc2ccccc12 | 5.881021 |
40002:1794 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(CSc3ccc4ccccc4c3)nn2)CCCOC1 | 5.658113 |
40002:1794 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(CSc3ccc4ccccc4c3)nn2)c1 | 5.647923 |
40002:1794 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(CSc3ccc4ccccc4c3)nn2)cc1 | 5.590758 |
40002:1794 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(CSc3ccc4ccccc4c3)nn2)cc1 | 5.739775 |
40002:1794 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(CSc2ccc3ccccc3c2)nn1 | 6.118715 |
40002:1794 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(CSc2ccc3ccccc3c2)nn1 | 5.852821 |
40002:1794 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(CSc3ccc4ccccc4c3)nn2)ccc1CS(C)(=O)=O | 5.730562 |
40002:1794 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(CSc2ccc3ccccc3c2)nn1)c1ccc2c(c1)OCCO2 | 5.995028 |
40002:1794 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(CSc2ccc3ccccc3c2)nn1 | 5.754504 |
40002:1794 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(CSc3ccc4ccccc4c3)nn2)c1C | 5.309639 |
40002:1794 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(CSc3ccc4ccccc4c3)nn2)CCCC1 | 5.414078 |
40002:1794 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(CSc2ccc3ccccc3c2)nn1 | 5.41594 |
40002:1794 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(CSc2ccc3ccccc3c2)nn1 | 5.572337 |
40002:1794 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(CSc3ccc4ccccc4c3)nn2)CC1 | 6.167285 |
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