mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:491 | 65,807 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)c(C)n1 | 5.243454 |
40002:491 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ncc(C)nc3C)nn2)C(C)C)cc1 | 5.334034 |
40002:491 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ncc(C)nc2C)nn1)COC | 5.444058 |
40002:491 | 65,828 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](c3sccc3C)C3CCOCC3)nn2)c(C)n1 | 5.731721 |
40002:491 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ncc(C)nc2C)nn1 | 5.142963 |
40002:491 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ncc(C)nc3C)nn2)c1 | 5.367401 |
40002:491 | 65,841 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)c(C)n1 | 5.675363 |
40002:491 | 65,842 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)c(C)n1 | 5.656767 |
40002:491 | 65,843 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)c(C)n1 | 5.58429 |
40002:491 | 65,849 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)c(C)n1 | 5.711874 |
40002:491 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ncc(C)nc4C)nn3)C2)cc1 | 6.08673 |
40002:491 | 65,855 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)c(C)n1 | 5.729683 |
40002:491 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ncc(C)nc2C)nn1 | 5.268782 |
40002:491 | 65,860 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)c(C)n1 | 4.970654 |
40002:491 | 65,863 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)c(C)n1 | 4.946844 |
40002:491 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ncc(C)nc4C)nn3)COC2)c(C)c1 | 6.200559 |
40002:491 | 65,867 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3sccc3C)C(C)(C)C)nn2)c(C)n1 | 5.722524 |
40002:491 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ncc(C)nc2C)nn1 | 5.427355 |
40002:491 | 65,872 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)c(C)n1 | 5.288294 |
40002:491 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ncc(C)nc2C)nn1 | 5.211969 |
40002:491 | 65,888 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)c(C)n1 | 5.105832 |
40002:491 | 65,891 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)c(C)n1 | 5.661725 |
40002:491 | 65,892 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)c(C)n1 | 4.870908 |
40002:491 | 65,905 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)c(C)n1 | 5.766441 |
40002:491 | 65,917 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(c4ccc(C(C)(C)C)cc4C)CCC3)nn2)c(C)n1 | 6.225862 |
40002:491 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ncc(C)nc2C)nn1 | 4.604114 |
40002:491 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ncc(C)nc3C)nn2)c1 | 5.736663 |
40002:491 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ncc(C)nc4C)nn3)CC2)cc1 | 5.06787 |
40002:491 | 65,931 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCC(C)c3cc4c(cc3C)OC(C)(C)C4)nn2)c(C)n1 | 6.463213 |
40002:491 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ncc(C)nc3C)nn2)(OC2CCC2)CC1 | 5.725405 |
40002:491 | 65,938 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)c(C)n1 | 4.666548 |
40002:491 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ncc(C)nc3C)nn2)C2CCCCC2)c1 | 5.620183 |
40002:491 | 65,942 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)c(C)n1 | 5.965385 |
40002:491 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ncc(C)nc2C)nn1 | 5.316065 |
40002:491 | 65,952 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)c(C)n1 | 4.738596 |
40002:491 | 65,953 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)c(C)n1 | 5.847159 |
40002:491 | 65,960 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)c(C)n1 | 5.080439 |
40002:491 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ncc(C)nc3C)nn2)c1 | 5.618917 |
40002:491 | 65,981 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)c(C)n1 | 5.785078 |
40002:491 | 65,984 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)c(C)n1 | 5.220841 |
40002:491 | 65,986 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)c(C)n1 | 5.935673 |
40002:491 | 66,002 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)c(C)n1 | 4.940625 |
40002:491 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ncc(C)nc3C)nn2)ccc1CS(C)(=O)=O | 5.628974 |
40002:491 | 66,005 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)c(C)n1 | 5.948151 |
40002:491 | 66,010 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4c(C)ccc(C)c43)nn2)c(C)n1 | 5.641863 |
40002:491 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ncc(C)nc3C)nn2)c1C | 5.24608 |
40002:491 | 66,021 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)c(C)n1 | 4.913907 |
40002:491 | 66,029 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)c(C)n1 | 5.425646 |
40002:491 | 66,039 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)c(C)n1 | 4.889462 |
40002:491 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ncc(C)nc3C)nn2)CC1 | 5.940431 |
40002:492 | 65,807 | CC(C)(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)c1 | 5.763579 |
40002:492 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(C)(C)C)c3)nn2)C(C)C)cc1 | 5.610745 |
40002:492 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cccc(C(C)(C)C)c2)nn1)COC | 5.580802 |
40002:492 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(C)(C)C)c2)nn1)C1CCOCC1 | 6.13092 |
40002:492 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(C)(C)C)c2)nn1 | 5.647231 |
40002:492 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(C)(C)C)c3)nn2)c1 | 5.85869 |
40002:492 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(C)(C)C)c2)nn1)C1COc2ccccc2C1 | 6.157298 |
40002:492 | 65,842 | CC(C)(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)c1 | 5.979534 |
40002:492 | 65,843 | CC(C)(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)c1 | 5.875588 |
40002:492 | 65,849 | CC(C)(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)c1 | 5.988762 |
40002:492 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cccc(C(C)(C)C)c4)nn3)C2)cc1 | 6.256717 |
40002:492 | 65,855 | CC(C)(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)c1 | 5.6107 |
40002:492 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(C)(C)C)c2)nn1 | 4.998307 |
40002:492 | 65,860 | CC(C)(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)c1 | 5.961304 |
40002:492 | 65,863 | CC(C)(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)c1 | 5.160057 |
40002:492 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cccc(C(C)(C)C)c4)nn3)COC2)c(C)c1 | 6.544477 |
40002:492 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(C)(C)C)c2)nn1)C(C)(C)C | 5.551139 |
40002:492 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(C)(C)C)c2)nn1 | 5.899647 |
40002:492 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cccc(C(C)(C)C)c2)nn1 | 5.786212 |
40002:492 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(C)(C)C)c2)nn1 | 6.077829 |
40002:492 | 65,888 | CC(C)(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)c1 | 5.558055 |
40002:492 | 65,891 | CC(C)(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)c1 | 6.195522 |
40002:492 | 65,892 | CC(C)(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)c1 | 5.185804 |
40002:492 | 65,905 | CC(C)(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)c1 | 6.180145 |
40002:492 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cccc(C(C)(C)C)c3)nn2)CCC1 | 5.722465 |
40002:492 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cccc(C(C)(C)C)c2)nn1 | 5.196062 |
40002:492 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cccc(C(C)(C)C)c3)nn2)c1 | 6.351045 |
40002:492 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cccc(C(C)(C)C)c4)nn3)CC2)cc1 | 5.558726 |
40002:492 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cccc(C(C)(C)C)c3)nn1)CC(C)(C)O2 | 6.252462 |
40002:492 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cccc(C(C)(C)C)c3)nn2)(OC2CCC2)CC1 | 6.042913 |
40002:492 | 65,938 | CC(C)(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)c1 | 5.549203 |
40002:492 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(C)(C)C)c3)nn2)C2CCCCC2)c1 | 5.838319 |
40002:492 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(C)(C)C)c3)nn2)CC1 | 6.421029 |
40002:492 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cccc(C(C)(C)C)c2)nn1 | 5.33422 |
40002:492 | 65,952 | CC(C)(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)c1 | 5.930662 |
40002:492 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(C)(C)C)c2)nn1)c1csc2ccccc12 | 6.233 |
40002:492 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cccc(C(C)(C)C)c3)nn2)CCCOC1 | 5.845404 |
40002:492 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(C)(C)C)c3)nn2)c1 | 5.878914 |
40002:492 | 65,981 | CC(C)(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)c1 | 5.597157 |
40002:492 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cccc(C(C)(C)C)c3)nn2)cc1 | 5.867257 |
40002:492 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(C)(C)C)c2)nn1 | 6.260653 |
40002:492 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cccc(C(C)(C)C)c2)nn1 | 6.246718 |
40002:492 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(C)(C)C)c3)nn2)ccc1CS(C)(=O)=O | 6.091158 |
40002:492 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(C)(C)C)c2)nn1)c1ccc2c(c1)OCCO2 | 6.320465 |
40002:492 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(C)(C)C)c2)nn1 | 6.231493 |
40002:492 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(C)(C)C)c3)nn2)c1C | 5.547733 |
40002:492 | 66,021 | CC(C)(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)c1 | 5.930602 |
40002:492 | 66,029 | CC(C)(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)c1 | 5.845801 |
40002:492 | 66,039 | CC(C)(C)c1cccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)c1 | 5.593514 |
40002:492 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(C)(C)C)c3)nn2)CC1 | 6.240925 |
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