mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:357 | 65,807 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)s1 | 5.551037 |
40002:357 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(C)s3)nn2)C(C)C)cc1 | 5.290077 |
40002:357 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C)s2)nn1)COC | 5.797019 |
40002:357 | 65,828 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](c3sccc3C)C3CCOCC3)nn2)s1 | 5.97937 |
40002:357 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccc(C)s2)nn1 | 5.395927 |
40002:357 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C)s3)nn2)c1 | 5.065764 |
40002:357 | 65,841 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)s1 | 5.854172 |
40002:357 | 65,842 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)s1 | 5.873253 |
40002:357 | 65,843 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)s1 | 5.973128 |
40002:357 | 65,849 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)s1 | 5.860961 |
40002:357 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccc(C)s4)nn3)C2)cc1 | 6.192261 |
40002:357 | 65,855 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)s1 | 6.072088 |
40002:357 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccc(C)s2)nn1 | 5.162003 |
40002:357 | 65,860 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)s1 | 5.807601 |
40002:357 | 65,863 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)s1 | 5.042005 |
40002:357 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccc(C)s4)nn3)COC2)c(C)c1 | 6.478713 |
40002:357 | 65,867 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3sccc3C)C(C)(C)C)nn2)s1 | 6.046936 |
40002:357 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccc(C)s2)nn1 | 5.292671 |
40002:357 | 65,872 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)s1 | 5.499015 |
40002:357 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccc(C)s2)nn1 | 5.174983 |
40002:357 | 65,888 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)s1 | 5.423554 |
40002:357 | 65,891 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)s1 | 5.710182 |
40002:357 | 65,892 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)s1 | 5.360185 |
40002:357 | 65,905 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)s1 | 6.250817 |
40002:357 | 65,917 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(c4ccc(C(C)(C)C)cc4C)CCC3)nn2)s1 | 6.443612 |
40002:357 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C)s2)nn1 | 4.405601 |
40002:357 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccc(C)s3)nn2)c1 | 5.872692 |
40002:357 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccc(C)s4)nn3)CC2)cc1 | 4.901428 |
40002:357 | 65,931 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC(C)c3cc4c(cc3C)OC(C)(C)C4)nn2)s1 | 6.787881 |
40002:357 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(C)s3)nn2)(OC2CCC2)CC1 | 6.013429 |
40002:357 | 65,938 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)s1 | 5.08622 |
40002:357 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(C)s3)nn2)C2CCCCC2)c1 | 5.631197 |
40002:357 | 65,942 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)s1 | 6.24844 |
40002:357 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C)s2)nn1 | 5.105714 |
40002:357 | 65,952 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)s1 | 5.02847 |
40002:357 | 65,953 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)s1 | 6.138629 |
40002:357 | 65,960 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)s1 | 5.769576 |
40002:357 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C)s3)nn2)c1 | 5.58993 |
40002:357 | 65,981 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)s1 | 6.091258 |
40002:357 | 65,984 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)s1 | 5.398363 |
40002:357 | 65,986 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)s1 | 6.85864 |
40002:357 | 66,002 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)s1 | 5.502144 |
40002:357 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C)s3)nn2)ccc1CS(C)(=O)=O | 5.649435 |
40002:357 | 66,005 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)s1 | 6.567653 |
40002:357 | 66,010 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4c(C)ccc(C)c43)nn2)s1 | 5.97745 |
40002:357 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccc(C)s3)nn2)c1C | 5.136128 |
40002:357 | 66,021 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)s1 | 5.423599 |
40002:357 | 66,029 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)s1 | 5.446601 |
40002:357 | 66,039 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)s1 | 5.492502 |
40002:357 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C)s3)nn2)CC1 | 6.29767 |
40002:358 | 65,807 | Cn1nnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)c1C(F)(F)F | 4.705217 |
40002:358 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3nnn(C)c3C(F)(F)F)nn2)C(C)C)cc1 | 5.422209 |
40002:358 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2nnn(C)c2C(F)(F)F)nn1)COC | 5.377414 |
40002:358 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2nnn(C)c2C(F)(F)F)nn1)C1CCOCC1 | 5.348012 |
40002:358 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2nnn(C)c2C(F)(F)F)nn1 | 5.175593 |
40002:358 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3nnn(C)c3C(F)(F)F)nn2)c1 | 5.206021 |
40002:358 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2nnn(C)c2C(F)(F)F)nn1)C1COc2ccccc2C1 | 5.161697 |
40002:358 | 65,842 | Cn1nnc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)c1C(F)(F)F | 4.916712 |
40002:358 | 65,843 | Cn1nnc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)c1C(F)(F)F | 4.777507 |
40002:358 | 65,849 | Cn1nnc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)c1C(F)(F)F | 4.766913 |
40002:358 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4nnn(C)c4C(F)(F)F)nn3)C2)cc1 | 5.89462 |
40002:358 | 65,855 | Cn1nnc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)c1C(F)(F)F | 4.845518 |
40002:358 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2nnn(C)c2C(F)(F)F)nn1 | 5.212387 |
40002:358 | 65,860 | Cn1nnc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)c1C(F)(F)F | 5.073935 |
40002:358 | 65,863 | Cn1nnc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)c1C(F)(F)F | 4.307606 |
40002:358 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4nnn(C)c4C(F)(F)F)nn3)COC2)c(C)c1 | 6.256927 |
40002:358 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2nnn(C)c2C(F)(F)F)nn1)C(C)(C)C | 5.509872 |
40002:358 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2nnn(C)c2C(F)(F)F)nn1 | 5.716294 |
40002:358 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2nnn(C)c2C(F)(F)F)nn1 | 5.301132 |
40002:358 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2nnn(C)c2C(F)(F)F)nn1 | 5.231281 |
40002:358 | 65,888 | Cn1nnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)c1C(F)(F)F | 4.75675 |
40002:358 | 65,891 | Cn1nnc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)c1C(F)(F)F | 4.901638 |
40002:358 | 65,892 | Cn1nnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)c1C(F)(F)F | 4.256324 |
40002:358 | 65,905 | Cn1nnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)c1C(F)(F)F | 4.718903 |
40002:358 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3nnn(C)c3C(F)(F)F)nn2)CCC1 | 5.827719 |
40002:358 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2nnn(C)c2C(F)(F)F)nn1 | 5.097831 |
40002:358 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3nnn(C)c3C(F)(F)F)nn2)c1 | 5.522162 |
40002:358 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4nnn(C)c4C(F)(F)F)nn3)CC2)cc1 | 5.066594 |
40002:358 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3nnn(C)c3C(F)(F)F)nn1)CC(C)(C)O2 | 6.211284 |
40002:358 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3nnn(C)c3C(F)(F)F)nn2)(OC2CCC2)CC1 | 5.570093 |
40002:358 | 65,938 | Cn1nnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)c1C(F)(F)F | 4.207336 |
40002:358 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3nnn(C)c3C(F)(F)F)nn2)C2CCCCC2)c1 | 5.345807 |
40002:358 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3nnn(C)c3C(F)(F)F)nn2)CC1 | 5.668489 |
40002:358 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2nnn(C)c2C(F)(F)F)nn1 | 5.416247 |
40002:358 | 65,952 | Cn1nnc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)c1C(F)(F)F | 4.236743 |
40002:358 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2nnn(C)c2C(F)(F)F)nn1)c1csc2ccccc12 | 5.341664 |
40002:358 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3nnn(C)c3C(F)(F)F)nn2)CCCOC1 | 5.245446 |
40002:358 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3nnn(C)c3C(F)(F)F)nn2)c1 | 5.264456 |
40002:358 | 65,981 | Cn1nnc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)c1C(F)(F)F | 5.185468 |
40002:358 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3nnn(C)c3C(F)(F)F)nn2)cc1 | 5.423147 |
40002:358 | 65,986 | Cn1nnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)c1C(F)(F)F | 5.202335 |
40002:358 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2nnn(C)c2C(F)(F)F)nn1 | 5.458796 |
40002:358 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3nnn(C)c3C(F)(F)F)nn2)ccc1CS(C)(=O)=O | 5.261617 |
40002:358 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2nnn(C)c2C(F)(F)F)nn1)c1ccc2c(c1)OCCO2 | 5.57214 |
40002:358 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2nnn(C)c2C(F)(F)F)nn1 | 5.556893 |
40002:358 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3nnn(C)c3C(F)(F)F)nn2)c1C | 5.143338 |
40002:358 | 66,021 | Cn1nnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)c1C(F)(F)F | 4.422825 |
40002:358 | 66,029 | Cn1nnc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)c1C(F)(F)F | 4.690942 |
40002:358 | 66,039 | Cn1nnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)c1C(F)(F)F | 4.288549 |
40002:358 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3nnn(C)c3C(F)(F)F)nn2)CC1 | 5.459633 |
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