mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:2227 | 65,807 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1)C(F)F | 4.697055 |
40002:2227 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)(C)C(F)F)nn2)C(C)C)cc1 | 5.349751 |
40002:2227 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(C(C)(C)C(F)F)nn1)COC | 5.122149 |
40002:2227 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)C(F)F)nn1)C1CCOCC1 | 5.570056 |
40002:2227 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C(C)(C)C(F)F)nn1 | 5.041032 |
40002:2227 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(C(C)(C)C(F)F)nn2)c1 | 5.293759 |
40002:2227 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)C(F)F)nn1)C1COc2ccccc2C1 | 5.34441 |
40002:2227 | 65,842 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1)C(F)F | 5.11028 |
40002:2227 | 65,843 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1)C(F)F | 4.897889 |
40002:2227 | 65,849 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1)C(F)F | 5.003676 |
40002:2227 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(C(C)(C)C(F)F)nn3)C2)cc1 | 5.851911 |
40002:2227 | 65,855 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1)C(F)F | 4.967892 |
40002:2227 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(C(C)(C)C(F)F)nn1 | 4.873432 |
40002:2227 | 65,860 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1)C(F)F | 5.380037 |
40002:2227 | 65,863 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1)C(F)F | 4.305087 |
40002:2227 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(C(C)(C)C(F)F)nn3)COC2)c(C)c1 | 6.308867 |
40002:2227 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)C(F)F)nn1)C(C)(C)C | 5.39775 |
40002:2227 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C(C)(C)C(F)F)nn1 | 5.809867 |
40002:2227 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)(C)C(F)F)nn1 | 5.190885 |
40002:2227 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(C(C)(C)C(F)F)nn1 | 5.310693 |
40002:2227 | 65,888 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1)C(F)F | 4.963489 |
40002:2227 | 65,891 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1)C(F)F | 5.104287 |
40002:2227 | 65,892 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1)C(F)F | 4.320514 |
40002:2227 | 65,905 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1)C(F)F | 5.281139 |
40002:2227 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)C(F)F)nn2)CCC1 | 5.576938 |
40002:2227 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)(C)C(F)F)nn1 | 4.809409 |
40002:2227 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(C(C)(C)C(F)F)nn2)c1 | 5.737721 |
40002:2227 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(C(C)(C)C(F)F)nn3)CC2)cc1 | 5.046306 |
40002:2227 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(C(C)(C)C(F)F)nn1)CC(C)(C)O2 | 6.16816 |
40002:2227 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)C(F)F)nn2)(OC2CCC2)CC1 | 5.456588 |
40002:2227 | 65,938 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1)C(F)F | 4.96946 |
40002:2227 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)(C)C(F)F)nn2)C2CCCCC2)c1 | 5.428993 |
40002:2227 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(C(C)(C)C(F)F)nn2)CC1 | 5.870313 |
40002:2227 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(C(C)(C)C(F)F)nn1 | 5.125587 |
40002:2227 | 65,952 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1)C(F)F | 4.527627 |
40002:2227 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)C(F)F)nn1)c1csc2ccccc12 | 5.524406 |
40002:2227 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)C(F)F)nn2)CCCOC1 | 5.155919 |
40002:2227 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C(C)(C)C(F)F)nn2)c1 | 5.132587 |
40002:2227 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(C(C)(C)C(F)F)nn2)cc1 | 5.189535 |
40002:2227 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(C(C)(C)C(F)F)nn2)cc1 | 5.389106 |
40002:2227 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(C(C)(C)C(F)F)nn1 | 5.49444 |
40002:2227 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(C(C)(C)C(F)F)nn1 | 5.341904 |
40002:2227 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(C(C)(C)C(F)F)nn2)ccc1CS(C)(=O)=O | 5.644468 |
40002:2227 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)C(F)F)nn1)c1ccc2c(c1)OCCO2 | 5.60448 |
40002:2227 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(C(C)(C)C(F)F)nn1 | 5.491784 |
40002:2227 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(C(C)(C)C(F)F)nn2)c1C | 5.050257 |
40002:2227 | 66,021 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1)C(F)F | 5.321574 |
40002:2227 | 66,029 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1)C(F)F | 4.958737 |
40002:2227 | 66,039 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1)C(F)F | 4.329419 |
40002:2227 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C(C)(C)C(F)F)nn2)CC1 | 5.728645 |
40002:2248 | 65,807 | Cn1c(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)nc2cccnc21 | 5.75417 |
40002:2248 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3nc4cccnc4n3C)nn2)C(C)C)cc1 | 5.765869 |
40002:2248 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2nc3cccnc3n2C)nn1)COC | 5.976568 |
40002:2248 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2nc3cccnc3n2C)nn1)C1CCOCC1 | 5.840907 |
40002:2248 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2nc3cccnc3n2C)nn1 | 5.493556 |
40002:2248 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3nc4cccnc4n3C)nn2)c1 | 5.417377 |
40002:2248 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2nc3cccnc3n2C)nn1)C1COc2ccccc2C1 | 5.886651 |
40002:2248 | 65,842 | Cn1c(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)nc2cccnc21 | 6.060392 |
40002:2248 | 65,843 | Cn1c(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)nc2cccnc21 | 6.184943 |
40002:2248 | 65,849 | Cn1c(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)nc2cccnc21 | 6.006247 |
40002:2248 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4nc5cccnc5n4C)nn3)C2)cc1 | 6.419293 |
40002:2248 | 65,855 | Cn1c(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)nc2cccnc21 | 6.088727 |
40002:2248 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2nc3cccnc3n2C)nn1 | 5.364964 |
40002:2248 | 65,860 | Cn1c(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)nc2cccnc21 | 5.881167 |
40002:2248 | 65,863 | Cn1c(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)nc2cccnc21 | 5.405292 |
40002:2248 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4nc5cccnc5n4C)nn3)COC2)c(C)c1 | 6.616797 |
40002:2248 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2nc3cccnc3n2C)nn1)C(C)(C)C | 5.879541 |
40002:2248 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2nc3cccnc3n2C)nn1 | 5.764721 |
40002:2248 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2nc3cccnc3n2C)nn1 | 5.863189 |
40002:2248 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2nc3cccnc3n2C)nn1 | 5.462747 |
40002:2248 | 65,888 | Cn1c(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)nc2cccnc21 | 5.385576 |
40002:2248 | 65,891 | Cn1c(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)nc2cccnc21 | 5.912093 |
40002:2248 | 65,892 | Cn1c(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)nc2cccnc21 | 5.598258 |
40002:2248 | 65,905 | Cn1c(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)nc2cccnc21 | 6.31167 |
40002:2248 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3nc4cccnc4n3C)nn2)CCC1 | 6.213595 |
40002:2248 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2nc3cccnc3n2C)nn1 | 4.741774 |
40002:2248 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3nc4cccnc4n3C)nn2)c1 | 6.214155 |
40002:2248 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4nc5cccnc5n4C)nn3)CC2)cc1 | 5.272756 |
40002:2248 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3nc4cccnc4n3C)nn1)CC(C)(C)O2 | 6.66358 |
40002:2248 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3nc4cccnc4n3C)nn2)(OC2CCC2)CC1 | 6.091474 |
40002:2248 | 65,938 | Cn1c(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)nc2cccnc21 | 5.141502 |
40002:2248 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3nc4cccnc4n3C)nn2)C2CCCCC2)c1 | 5.835725 |
40002:2248 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3nc4cccnc4n3C)nn2)CC1 | 6.189303 |
40002:2248 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2nc3cccnc3n2C)nn1 | 5.421556 |
40002:2248 | 65,952 | Cn1c(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)nc2cccnc21 | 5.340854 |
40002:2248 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2nc3cccnc3n2C)nn1)c1csc2ccccc12 | 6.237438 |
40002:2248 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3nc4cccnc4n3C)nn2)CCCOC1 | 6.080125 |
40002:2248 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3nc4cccnc4n3C)nn2)c1 | 6.026828 |
40002:2248 | 65,981 | Cn1c(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)nc2cccnc21 | 6.394711 |
40002:2248 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3nc4cccnc4n3C)nn2)cc1 | 5.90456 |
40002:2248 | 65,986 | Cn1c(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)nc2cccnc21 | 6.709291 |
40002:2248 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2nc3cccnc3n2C)nn1 | 6.080678 |
40002:2248 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3nc4cccnc4n3C)nn2)ccc1CS(C)(=O)=O | 5.60889 |
40002:2248 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2nc3cccnc3n2C)nn1)c1ccc2c(c1)OCCO2 | 6.485031 |
40002:2248 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2nc3cccnc3n2C)nn1 | 5.973294 |
40002:2248 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3nc4cccnc4n3C)nn2)c1C | 5.514941 |
40002:2248 | 66,021 | Cn1c(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)nc2cccnc21 | 5.449988 |
40002:2248 | 66,029 | Cn1c(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)nc2cccnc21 | 5.582435 |
40002:2248 | 66,039 | Cn1c(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)nc2cccnc21 | 5.590046 |
40002:2248 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3nc4cccnc4n3C)nn2)CC1 | 6.335964 |
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