mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:1032 | 65,807 | CN1CCN(CCc2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)CC1 | 5.396004 |
40002:1032 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CCN3CCN(C)CC3)nn2)C(C)C)cc1 | 6.000721 |
40002:1032 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(CCN2CCN(C)CC2)nn1)COC | 5.670386 |
40002:1032 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(CCN2CCN(C)CC2)nn1)C1CCOCC1 | 5.527202 |
40002:1032 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(CCN2CCN(C)CC2)nn1 | 5.503 |
40002:1032 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(CCN3CCN(C)CC3)nn2)c1 | 5.867674 |
40002:1032 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(CCN2CCN(C)CC2)nn1)C1COc2ccccc2C1 | 6.084689 |
40002:1032 | 65,842 | CN1CCN(CCc2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)CC1 | 5.570869 |
40002:1032 | 65,843 | CN1CCN(CCc2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)CC1 | 5.766307 |
40002:1032 | 65,849 | CN1CCN(CCc2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)CC1 | 5.605534 |
40002:1032 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(CCN4CCN(C)CC4)nn3)C2)cc1 | 6.151564 |
40002:1032 | 65,855 | CN1CCN(CCc2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)CC1 | 5.672667 |
40002:1032 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(CCN2CCN(C)CC2)nn1 | 5.327244 |
40002:1032 | 65,860 | CN1CCN(CCc2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)CC1 | 4.886109 |
40002:1032 | 65,863 | CN1CCN(CCc2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)CC1 | 5.156818 |
40002:1032 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(CCN4CCN(C)CC4)nn3)COC2)c(C)c1 | 6.359757 |
40002:1032 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(CCN2CCN(C)CC2)nn1)C(C)(C)C | 5.831157 |
40002:1032 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(CCN2CCN(C)CC2)nn1 | 6.069918 |
40002:1032 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CCN2CCN(C)CC2)nn1 | 5.904999 |
40002:1032 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(CCN2CCN(C)CC2)nn1 | 5.688744 |
40002:1032 | 65,888 | CN1CCN(CCc2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)CC1 | 4.597251 |
40002:1032 | 65,891 | CN1CCN(CCc2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)CC1 | 5.786641 |
40002:1032 | 65,892 | CN1CCN(CCc2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)CC1 | 4.917292 |
40002:1032 | 65,905 | CN1CCN(CCc2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)CC1 | 5.796659 |
40002:1032 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(CCN3CCN(C)CC3)nn2)CCC1 | 5.838953 |
40002:1032 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CCN2CCN(C)CC2)nn1 | 5.398426 |
40002:1032 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(CCN3CCN(C)CC3)nn2)c1 | 6.134333 |
40002:1032 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(CCN4CCN(C)CC4)nn3)CC2)cc1 | 5.554686 |
40002:1032 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(CCN3CCN(C)CC3)nn1)CC(C)(C)O2 | 6.307921 |
40002:1032 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(CCN3CCN(C)CC3)nn2)(OC2CCC2)CC1 | 5.840572 |
40002:1032 | 65,938 | CN1CCN(CCc2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)CC1 | 4.397176 |
40002:1032 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CCN3CCN(C)CC3)nn2)C2CCCCC2)c1 | 5.62537 |
40002:1032 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(CCN3CCN(C)CC3)nn2)CC1 | 6.188392 |
40002:1032 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(CCN2CCN(C)CC2)nn1 | 5.664914 |
40002:1032 | 65,952 | CN1CCN(CCc2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)CC1 | 4.700629 |
40002:1032 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(CCN2CCN(C)CC2)nn1)c1csc2ccccc12 | 6.036851 |
40002:1032 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(CCN3CCN(C)CC3)nn2)CCCOC1 | 5.590061 |
40002:1032 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(CCN3CCN(C)CC3)nn2)c1 | 5.927121 |
40002:1032 | 65,981 | CN1CCN(CCc2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)CC1 | 5.423019 |
40002:1032 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(CCN3CCN(C)CC3)nn2)cc1 | 6.056934 |
40002:1032 | 65,986 | CN1CCN(CCc2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)CC1 | 5.400512 |
40002:1032 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(CCN2CCN(C)CC2)nn1 | 5.671293 |
40002:1032 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(CCN3CCN(C)CC3)nn2)ccc1CS(C)(=O)=O | 5.694433 |
40002:1032 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(CCN2CCN(C)CC2)nn1)c1ccc2c(c1)OCCO2 | 6.039644 |
40002:1032 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(CCN2CCN(C)CC2)nn1 | 5.850237 |
40002:1032 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(CCN3CCN(C)CC3)nn2)c1C | 5.851459 |
40002:1032 | 66,021 | CN1CCN(CCc2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)CC1 | 4.912314 |
40002:1032 | 66,029 | CN1CCN(CCc2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)CC1 | 5.525658 |
40002:1032 | 66,039 | CN1CCN(CCc2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)CC1 | 5.175972 |
40002:1032 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(CCN3CCN(C)CC3)nn2)CC1 | 6.113294 |
40002:1056 | 65,807 | Cc1ccnn1Cc1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 4.908031 |
40002:1056 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cn3nccc3C)nn2)C(C)C)cc1 | 5.394517 |
40002:1056 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(Cn2nccc2C)nn1)COC | 5.674246 |
40002:1056 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(Cn2nccc2C)nn1)C1CCOCC1 | 5.363404 |
40002:1056 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(Cn2nccc2C)nn1 | 5.245319 |
40002:1056 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(Cn3nccc3C)nn2)c1 | 5.137908 |
40002:1056 | 65,841 | Cc1ccnn1Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](C)C2COc3ccccc3C2)nn1 | 5.412274 |
40002:1056 | 65,842 | Cc1ccnn1Cc1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 5.316574 |
40002:1056 | 65,843 | Cc1ccnn1Cc1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 5.422809 |
40002:1056 | 65,849 | Cc1ccnn1Cc1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 5.233164 |
40002:1056 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(Cn4nccc4C)nn3)C2)cc1 | 6.117237 |
40002:1056 | 65,855 | Cc1ccnn1Cc1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 5.50519 |
40002:1056 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(Cn2nccc2C)nn1 | 5.297017 |
40002:1056 | 65,860 | Cc1ccnn1Cc1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1 | 5.049988 |
40002:1056 | 65,863 | Cc1ccnn1Cc1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 4.71695 |
40002:1056 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(Cn4nccc4C)nn3)COC2)c(C)c1 | 6.35772 |
40002:1056 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(Cn2nccc2C)nn1)C(C)(C)C | 5.674346 |
40002:1056 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(Cn2nccc2C)nn1 | 5.489575 |
40002:1056 | 65,872 | Cc1ccnn1Cc1cn(CC=Cc2ccsc2C(=O)NCc2ccccc2CC(C)C)nn1 | 5.001121 |
40002:1056 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(Cn2nccc2C)nn1 | 5.171519 |
40002:1056 | 65,888 | Cc1ccnn1Cc1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 4.838888 |
40002:1056 | 65,891 | Cc1ccnn1Cc1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 5.564901 |
40002:1056 | 65,892 | Cc1ccnn1Cc1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 4.748149 |
40002:1056 | 65,905 | Cc1ccnn1Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 5.720233 |
40002:1056 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(Cn3nccc3C)nn2)CCC1 | 6.195321 |
40002:1056 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cn2nccc2C)nn1 | 4.536297 |
40002:1056 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(Cn3nccc3C)nn2)c1 | 5.751371 |
40002:1056 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(Cn4nccc4C)nn3)CC2)cc1 | 5.033393 |
40002:1056 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(Cn3nccc3C)nn1)CC(C)(C)O2 | 6.528845 |
40002:1056 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(Cn3nccc3C)nn2)(OC2CCC2)CC1 | 5.688092 |
40002:1056 | 65,938 | Cc1ccnn1Cc1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 4.73549 |
40002:1056 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cn3nccc3C)nn2)C2CCCCC2)c1 | 5.529918 |
40002:1056 | 65,942 | Cc1ccnn1Cc1cn(CC=Cc2ccsc2C(=O)NC(Cc2ccsc2)C2CCC(C)CC2)nn1 | 5.666468 |
40002:1056 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(Cn2nccc2C)nn1 | 5.33691 |
40002:1056 | 65,952 | Cc1ccnn1Cc1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 4.630463 |
40002:1056 | 65,953 | Cc1ccnn1Cc1cn(CC=Cc2ccsc2C(=O)N[C@@H](CC(C)C)c2csc3ccccc23)nn1 | 5.487813 |
40002:1056 | 65,960 | Cc1ccnn1Cc1cn(CC=Cc2ccsc2C(=O)NCC2(CCC(C)C)CCCOC2)nn1 | 4.904606 |
40002:1056 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(Cn3nccc3C)nn2)c1 | 5.62811 |
40002:1056 | 65,981 | Cc1ccnn1Cc1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1 | 5.582769 |
40002:1056 | 65,984 | Cc1ccnn1Cc1cn(CC=Cc2ccsc2C(=O)NCCc2ccc(OC(C)C)cc2)nn1 | 4.994879 |
40002:1056 | 65,986 | Cc1ccnn1Cc1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1 | 6.043728 |
40002:1056 | 66,002 | Cc1ccnn1Cc1cn(CC=Cc2ccsc2C(=O)NCC2CCCOC2C(C)C)nn1 | 4.847624 |
40002:1056 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(Cn3nccc3C)nn2)ccc1CS(C)(=O)=O | 5.592126 |
40002:1056 | 66,005 | Cc1ccnn1Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](CC(C)C)c2ccc3c(c2)OCCO3)nn1 | 5.750332 |
40002:1056 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(Cn2nccc2C)nn1 | 5.487427 |
40002:1056 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(Cn3nccc3C)nn2)c1C | 5.223671 |
40002:1056 | 66,021 | Cc1ccnn1Cc1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 4.99256 |
40002:1056 | 66,029 | Cc1ccnn1Cc1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.194073 |
40002:1056 | 66,039 | Cc1ccnn1Cc1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 4.718266 |
40002:1056 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(Cn3nccc3C)nn2)CC1 | 6.085087 |
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