mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:1151 | 65,807 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)c2ccccc2n1 | 5.538984 |
40002:1151 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4ccccc34)nn2)C(C)C)cc1 | 5.456194 |
40002:1151 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cc(C)nc3ccccc23)nn1)COC | 5.563517 |
40002:1151 | 65,828 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](c3sccc3C)C3CCOCC3)nn2)c2ccccc2n1 | 6.283712 |
40002:1151 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cc(C)nc3ccccc23)nn1 | 5.31316 |
40002:1151 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4ccccc34)nn2)c1 | 5.464211 |
40002:1151 | 65,841 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)c2ccccc2n1 | 6.079971 |
40002:1151 | 65,842 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)c2ccccc2n1 | 5.942583 |
40002:1151 | 65,843 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)c2ccccc2n1 | 6.248273 |
40002:1151 | 65,849 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)c2ccccc2n1 | 6.017061 |
40002:1151 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cc(C)nc5ccccc45)nn3)C2)cc1 | 6.329596 |
40002:1151 | 65,855 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)c2ccccc2n1 | 5.995948 |
40002:1151 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cc(C)nc3ccccc23)nn1 | 5.023714 |
40002:1151 | 65,860 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)c2ccccc2n1 | 5.795951 |
40002:1151 | 65,863 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)c2ccccc2n1 | 5.144977 |
40002:1151 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cc(C)nc5ccccc45)nn3)COC2)c(C)c1 | 6.427551 |
40002:1151 | 65,867 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3sccc3C)C(C)(C)C)nn2)c2ccccc2n1 | 6.134053 |
40002:1151 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cc(C)nc3ccccc23)nn1 | 5.441686 |
40002:1151 | 65,872 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)c2ccccc2n1 | 5.654299 |
40002:1151 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cc(C)nc3ccccc23)nn1 | 5.467292 |
40002:1151 | 65,888 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)c2ccccc2n1 | 5.523305 |
40002:1151 | 65,891 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)c2ccccc2n1 | 6.053876 |
40002:1151 | 65,892 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)c2ccccc2n1 | 5.508151 |
40002:1151 | 65,905 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)c2ccccc2n1 | 6.428617 |
40002:1151 | 65,917 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(c4ccc(C(C)(C)C)cc4C)CCC3)nn2)c2ccccc2n1 | 6.30234 |
40002:1151 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cc(C)nc3ccccc23)nn1 | 4.696151 |
40002:1151 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4ccccc34)nn2)c1 | 6.123128 |
40002:1151 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cc(C)nc5ccccc45)nn3)CC2)cc1 | 5.285489 |
40002:1151 | 65,931 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC(C)c3cc4c(cc3C)OC(C)(C)C4)nn2)c2ccccc2n1 | 6.720906 |
40002:1151 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4ccccc34)nn2)(OC2CCC2)CC1 | 6.059348 |
40002:1151 | 65,938 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)c2ccccc2n1 | 5.226667 |
40002:1151 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4ccccc34)nn2)C2CCCCC2)c1 | 5.71063 |
40002:1151 | 65,942 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)c2ccccc2n1 | 6.285327 |
40002:1151 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cc(C)nc3ccccc23)nn1 | 5.185911 |
40002:1151 | 65,952 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)c2ccccc2n1 | 5.430876 |
40002:1151 | 65,953 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)c2ccccc2n1 | 6.276286 |
40002:1151 | 65,960 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)c2ccccc2n1 | 5.729467 |
40002:1151 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4ccccc34)nn2)c1 | 5.686202 |
40002:1151 | 65,981 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)c2ccccc2n1 | 5.92848 |
40002:1151 | 65,984 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)c2ccccc2n1 | 5.488266 |
40002:1151 | 65,986 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)c2ccccc2n1 | 6.777026 |
40002:1151 | 66,002 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)c2ccccc2n1 | 5.438781 |
40002:1151 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4ccccc34)nn2)ccc1CS(C)(=O)=O | 5.808751 |
40002:1151 | 66,005 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)c2ccccc2n1 | 6.578741 |
40002:1151 | 66,010 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4c(C)ccc(C)c43)nn2)c2ccccc2n1 | 6.169823 |
40002:1151 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4ccccc34)nn2)c1C | 5.252166 |
40002:1151 | 66,021 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)c2ccccc2n1 | 5.644793 |
40002:1151 | 66,029 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)c2ccccc2n1 | 5.711889 |
40002:1151 | 66,039 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)c2ccccc2n1 | 5.703759 |
40002:1151 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4ccccc34)nn2)CC1 | 6.264174 |
40002:1154 | 65,807 | Cc1cccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)c1F | 4.66852 |
40002:1154 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cccc(C)c3F)nn2)C(C)C)cc1 | 4.816935 |
40002:1154 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cccc(C)c2F)nn1)COC | 5.184549 |
40002:1154 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(C)c2F)nn1)C1CCOCC1 | 5.018195 |
40002:1154 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cccc(C)c2F)nn1 | 5.025437 |
40002:1154 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cccc(C)c3F)nn2)c1 | 4.79307 |
40002:1154 | 65,841 | Cc1cccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)c1F | 5.08351 |
40002:1154 | 65,842 | Cc1cccc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)c1F | 4.884543 |
40002:1154 | 65,843 | Cc1cccc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)c1F | 5.286077 |
40002:1154 | 65,849 | Cc1cccc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)c1F | 5.010153 |
40002:1154 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cccc(C)c4F)nn3)C2)cc1 | 5.685563 |
40002:1154 | 65,855 | Cc1cccc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)c1F | 5.149427 |
40002:1154 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cccc(C)c2F)nn1 | 4.92044 |
40002:1154 | 65,860 | Cc1cccc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)c1F | 5.405724 |
40002:1154 | 65,863 | Cc1cccc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)c1F | 4.089554 |
40002:1154 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cccc(C)c4F)nn3)COC2)c(C)c1 | 6.05358 |
40002:1154 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(C)c2F)nn1)C(C)(C)C | 4.839641 |
40002:1154 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cccc(C)c2F)nn1 | 5.072092 |
40002:1154 | 65,872 | Cc1cccc(-c2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)c1F | 4.780618 |
40002:1154 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cccc(C)c2F)nn1 | 4.773093 |
40002:1154 | 65,888 | Cc1cccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)c1F | 5.092251 |
40002:1154 | 65,891 | Cc1cccc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)c1F | 4.879046 |
40002:1154 | 65,892 | Cc1cccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)c1F | 4.616944 |
40002:1154 | 65,905 | Cc1cccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)c1F | 5.44281 |
40002:1154 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cccc(C)c3F)nn2)CCC1 | 5.425642 |
40002:1154 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cccc(C)c2F)nn1 | 4.241327 |
40002:1154 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cccc(C)c3F)nn2)c1 | 5.323479 |
40002:1154 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cccc(C)c4F)nn3)CC2)cc1 | 4.410719 |
40002:1154 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cccc(C)c3F)nn1)CC(C)(C)O2 | 5.88109 |
40002:1154 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cccc(C)c3F)nn2)(OC2CCC2)CC1 | 5.605709 |
40002:1154 | 65,938 | Cc1cccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)c1F | 4.893437 |
40002:1154 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cccc(C)c3F)nn2)C2CCCCC2)c1 | 5.125418 |
40002:1154 | 65,942 | Cc1cccc(-c2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)c1F | 5.573489 |
40002:1154 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cccc(C)c2F)nn1 | 4.8326 |
40002:1154 | 65,952 | Cc1cccc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)c1F | 4.490341 |
40002:1154 | 65,953 | Cc1cccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)c1F | 5.310806 |
40002:1154 | 65,960 | Cc1cccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)c1F | 4.962392 |
40002:1154 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cccc(C)c3F)nn2)c1 | 5.099544 |
40002:1154 | 65,981 | Cc1cccc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)c1F | 5.243414 |
40002:1154 | 65,984 | Cc1cccc(-c2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)c1F | 4.659075 |
40002:1154 | 65,986 | Cc1cccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)c1F | 6.346726 |
40002:1154 | 66,002 | Cc1cccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)c1F | 4.774105 |
40002:1154 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cccc(C)c3F)nn2)ccc1CS(C)(=O)=O | 5.356382 |
40002:1154 | 66,005 | Cc1cccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)c1F | 5.784468 |
40002:1154 | 66,010 | Cc1cccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4c(C)ccc(C)c43)nn2)c1F | 5.399955 |
40002:1154 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cccc(C)c3F)nn2)c1C | 4.835726 |
40002:1154 | 66,021 | Cc1cccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)c1F | 5.424386 |
40002:1154 | 66,029 | Cc1cccc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)c1F | 4.521893 |
40002:1154 | 66,039 | Cc1cccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)c1F | 4.989198 |
40002:1154 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cccc(C)c3F)nn2)CC1 | 5.717333 |
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