mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:359 | 65,807 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)c1C(F)(F)F | 4.974178 |
40002:359 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnn(C)c3C(F)(F)F)nn2)C(C)C)cc1 | 5.268108 |
40002:359 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cnn(C)c2C(F)(F)F)nn1)COC | 5.37698 |
40002:359 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(C)c2C(F)(F)F)nn1)C1CCOCC1 | 5.361016 |
40002:359 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cnn(C)c2C(F)(F)F)nn1 | 5.2091 |
40002:359 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cnn(C)c3C(F)(F)F)nn2)c1 | 5.122703 |
40002:359 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(C)c2C(F)(F)F)nn1)C1COc2ccccc2C1 | 5.034666 |
40002:359 | 65,842 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)c1C(F)(F)F | 5.031298 |
40002:359 | 65,843 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)c1C(F)(F)F | 4.972613 |
40002:359 | 65,849 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)c1C(F)(F)F | 4.914511 |
40002:359 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cnn(C)c4C(F)(F)F)nn3)C2)cc1 | 5.824252 |
40002:359 | 65,855 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)c1C(F)(F)F | 4.989614 |
40002:359 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cnn(C)c2C(F)(F)F)nn1 | 5.169805 |
40002:359 | 65,860 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)c1C(F)(F)F | 5.34628 |
40002:359 | 65,863 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)c1C(F)(F)F | 4.480462 |
40002:359 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cnn(C)c4C(F)(F)F)nn3)COC2)c(C)c1 | 6.38872 |
40002:359 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(C)c2C(F)(F)F)nn1)C(C)(C)C | 5.432858 |
40002:359 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cnn(C)c2C(F)(F)F)nn1 | 5.663261 |
40002:359 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cnn(C)c2C(F)(F)F)nn1 | 5.145836 |
40002:359 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cnn(C)c2C(F)(F)F)nn1 | 5.180301 |
40002:359 | 65,888 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)c1C(F)(F)F | 4.917518 |
40002:359 | 65,891 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)c1C(F)(F)F | 5.127512 |
40002:359 | 65,892 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)c1C(F)(F)F | 4.529153 |
40002:359 | 65,905 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)c1C(F)(F)F | 4.979507 |
40002:359 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cnn(C)c3C(F)(F)F)nn2)CCC1 | 5.824262 |
40002:359 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cnn(C)c2C(F)(F)F)nn1 | 4.974327 |
40002:359 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cnn(C)c3C(F)(F)F)nn2)c1 | 5.510913 |
40002:359 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cnn(C)c4C(F)(F)F)nn3)CC2)cc1 | 4.930357 |
40002:359 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cnn(C)c3C(F)(F)F)nn1)CC(C)(C)O2 | 6.20159 |
40002:359 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cnn(C)c3C(F)(F)F)nn2)(OC2CCC2)CC1 | 5.735619 |
40002:359 | 65,938 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)c1C(F)(F)F | 4.580834 |
40002:359 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnn(C)c3C(F)(F)F)nn2)C2CCCCC2)c1 | 5.345484 |
40002:359 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cnn(C)c3C(F)(F)F)nn2)CC1 | 5.591487 |
40002:359 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cnn(C)c2C(F)(F)F)nn1 | 5.292901 |
40002:359 | 65,952 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)c1C(F)(F)F | 4.606935 |
40002:359 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(C)c2C(F)(F)F)nn1)c1csc2ccccc12 | 5.28279 |
40002:359 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cnn(C)c3C(F)(F)F)nn2)CCCOC1 | 5.444144 |
40002:359 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cnn(C)c3C(F)(F)F)nn2)c1 | 5.142547 |
40002:359 | 65,981 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)c1C(F)(F)F | 5.262124 |
40002:359 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cnn(C)c3C(F)(F)F)nn2)cc1 | 5.27305 |
40002:359 | 65,986 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)c1C(F)(F)F | 5.497613 |
40002:359 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cnn(C)c2C(F)(F)F)nn1 | 5.46618 |
40002:359 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cnn(C)c3C(F)(F)F)nn2)ccc1CS(C)(=O)=O | 5.372389 |
40002:359 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(C)c2C(F)(F)F)nn1)c1ccc2c(c1)OCCO2 | 5.561126 |
40002:359 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cnn(C)c2C(F)(F)F)nn1 | 5.463131 |
40002:359 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cnn(C)c3C(F)(F)F)nn2)c1C | 5.104961 |
40002:359 | 66,021 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)c1C(F)(F)F | 4.884444 |
40002:359 | 66,029 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)c1C(F)(F)F | 4.909542 |
40002:359 | 66,039 | Cn1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)c1C(F)(F)F | 4.607907 |
40002:359 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cnn(C)c3C(F)(F)F)nn2)CC1 | 5.573757 |
40002:360 | 65,807 | Cc1nn(C)c(C(F)(F)F)c1-c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 4.968912 |
40002:360 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3c(C)nn(C)c3C(F)(F)F)nn2)C(C)C)cc1 | 5.465037 |
40002:360 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2c(C)nn(C)c2C(F)(F)F)nn1)COC | 5.504244 |
40002:360 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2c(C)nn(C)c2C(F)(F)F)nn1)C1CCOCC1 | 5.440721 |
40002:360 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2c(C)nn(C)c2C(F)(F)F)nn1 | 5.342961 |
40002:360 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3c(C)nn(C)c3C(F)(F)F)nn2)c1 | 5.323987 |
40002:360 | 65,841 | Cc1nn(C)c(C(F)(F)F)c1-c1cn(CC=Cc2ccsc2C(=O)N[C@H](C)C2COc3ccccc3C2)nn1 | 4.954606 |
40002:360 | 65,842 | Cc1nn(C)c(C(F)(F)F)c1-c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 5.169979 |
40002:360 | 65,843 | Cc1nn(C)c(C(F)(F)F)c1-c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 5.050757 |
40002:360 | 65,849 | Cc1nn(C)c(C(F)(F)F)c1-c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 4.932173 |
40002:360 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4c(C)nn(C)c4C(F)(F)F)nn3)C2)cc1 | 5.921119 |
40002:360 | 65,855 | Cc1nn(C)c(C(F)(F)F)c1-c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 5.134307 |
40002:360 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2c(C)nn(C)c2C(F)(F)F)nn1 | 5.203289 |
40002:360 | 65,860 | Cc1nn(C)c(C(F)(F)F)c1-c1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1 | 5.282823 |
40002:360 | 65,863 | Cc1nn(C)c(C(F)(F)F)c1-c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 4.628657 |
40002:360 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4c(C)nn(C)c4C(F)(F)F)nn3)COC2)c(C)c1 | 6.356707 |
40002:360 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2c(C)nn(C)c2C(F)(F)F)nn1)C(C)(C)C | 5.50567 |
40002:360 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2c(C)nn(C)c2C(F)(F)F)nn1 | 5.744959 |
40002:360 | 65,872 | Cc1nn(C)c(C(F)(F)F)c1-c1cn(CC=Cc2ccsc2C(=O)NCc2ccccc2CC(C)C)nn1 | 4.936454 |
40002:360 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2c(C)nn(C)c2C(F)(F)F)nn1 | 5.278664 |
40002:360 | 65,888 | Cc1nn(C)c(C(F)(F)F)c1-c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 5.041429 |
40002:360 | 65,891 | Cc1nn(C)c(C(F)(F)F)c1-c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 5.186206 |
40002:360 | 65,892 | Cc1nn(C)c(C(F)(F)F)c1-c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 4.746747 |
40002:360 | 65,905 | Cc1nn(C)c(C(F)(F)F)c1-c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 4.995231 |
40002:360 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3c(C)nn(C)c3C(F)(F)F)nn2)CCC1 | 5.884073 |
40002:360 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2c(C)nn(C)c2C(F)(F)F)nn1 | 5.229471 |
40002:360 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3c(C)nn(C)c3C(F)(F)F)nn2)c1 | 5.629267 |
40002:360 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4c(C)nn(C)c4C(F)(F)F)nn3)CC2)cc1 | 5.109273 |
40002:360 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3c(C)nn(C)c3C(F)(F)F)nn1)CC(C)(C)O2 | 6.279711 |
40002:360 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3c(C)nn(C)c3C(F)(F)F)nn2)(OC2CCC2)CC1 | 5.837891 |
40002:360 | 65,938 | Cc1nn(C)c(C(F)(F)F)c1-c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 4.6166 |
40002:360 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3c(C)nn(C)c3C(F)(F)F)nn2)C2CCCCC2)c1 | 5.487867 |
40002:360 | 65,942 | Cc1nn(C)c(C(F)(F)F)c1-c1cn(CC=Cc2ccsc2C(=O)NC(Cc2ccsc2)C2CCC(C)CC2)nn1 | 5.4605 |
40002:360 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2c(C)nn(C)c2C(F)(F)F)nn1 | 5.471764 |
40002:360 | 65,952 | Cc1nn(C)c(C(F)(F)F)c1-c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 4.611813 |
40002:360 | 65,953 | Cc1nn(C)c(C(F)(F)F)c1-c1cn(CC=Cc2ccsc2C(=O)N[C@@H](CC(C)C)c2csc3ccccc23)nn1 | 5.100367 |
40002:360 | 65,960 | Cc1nn(C)c(C(F)(F)F)c1-c1cn(CC=Cc2ccsc2C(=O)NCC2(CCC(C)C)CCCOC2)nn1 | 4.741984 |
40002:360 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3c(C)nn(C)c3C(F)(F)F)nn2)c1 | 5.296891 |
40002:360 | 65,981 | Cc1nn(C)c(C(F)(F)F)c1-c1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1 | 5.299641 |
40002:360 | 65,984 | Cc1nn(C)c(C(F)(F)F)c1-c1cn(CC=Cc2ccsc2C(=O)NCCc2ccc(OC(C)C)cc2)nn1 | 4.910554 |
40002:360 | 65,986 | Cc1nn(C)c(C(F)(F)F)c1-c1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1 | 5.342664 |
40002:360 | 66,002 | Cc1nn(C)c(C(F)(F)F)c1-c1cn(CC=Cc2ccsc2C(=O)NCC2CCCOC2C(C)C)nn1 | 4.864622 |
40002:360 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3c(C)nn(C)c3C(F)(F)F)nn2)ccc1CS(C)(=O)=O | 5.429969 |
40002:360 | 66,005 | Cc1nn(C)c(C(F)(F)F)c1-c1cn(CC=Cc2ccsc2C(=O)N[C@H](CC(C)C)c2ccc3c(c2)OCCO3)nn1 | 5.208263 |
40002:360 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2c(C)nn(C)c2C(F)(F)F)nn1 | 5.529702 |
40002:360 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3c(C)nn(C)c3C(F)(F)F)nn2)c1C | 5.191913 |
40002:360 | 66,021 | Cc1nn(C)c(C(F)(F)F)c1-c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 4.910274 |
40002:360 | 66,029 | Cc1nn(C)c(C(F)(F)F)c1-c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.099206 |
40002:360 | 66,039 | Cc1nn(C)c(C(F)(F)F)c1-c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 4.705632 |
40002:360 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3c(C)nn(C)c3C(F)(F)F)nn2)CC1 | 5.709311 |
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