mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:462 | 65,807 | CC(C)Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)cn1 | 5.517442 |
40002:462 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnn(CC(C)C)c3)nn2)C(C)C)cc1 | 5.684842 |
40002:462 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cnn(CC(C)C)c2)nn1)COC | 5.587612 |
40002:462 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(CC(C)C)c2)nn1)C1CCOCC1 | 5.885297 |
40002:462 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cnn(CC(C)C)c2)nn1 | 5.293539 |
40002:462 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cnn(CC(C)C)c3)nn2)c1 | 5.754923 |
40002:462 | 65,841 | CC(C)Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)cn1 | 5.961467 |
40002:462 | 65,842 | CC(C)Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)cn1 | 5.840406 |
40002:462 | 65,843 | CC(C)Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)cn1 | 5.957016 |
40002:462 | 65,849 | CC(C)Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)cn1 | 5.953156 |
40002:462 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cnn(CC(C)C)c4)nn3)C2)cc1 | 6.252939 |
40002:462 | 65,855 | CC(C)Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)cn1 | 5.771359 |
40002:462 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cnn(CC(C)C)c2)nn1 | 5.182379 |
40002:462 | 65,860 | CC(C)Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)cn1 | 5.606573 |
40002:462 | 65,863 | CC(C)Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)cn1 | 5.121152 |
40002:462 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cnn(CC(C)C)c4)nn3)COC2)c(C)c1 | 6.499957 |
40002:462 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(CC(C)C)c2)nn1)C(C)(C)C | 5.744748 |
40002:462 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cnn(CC(C)C)c2)nn1 | 5.808189 |
40002:462 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cnn(CC(C)C)c2)nn1 | 5.560551 |
40002:462 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cnn(CC(C)C)c2)nn1 | 5.732479 |
40002:462 | 65,888 | CC(C)Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)cn1 | 5.140881 |
40002:462 | 65,891 | CC(C)Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)cn1 | 6.161335 |
40002:462 | 65,892 | CC(C)Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)cn1 | 5.199869 |
40002:462 | 65,905 | CC(C)Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)cn1 | 6.26961 |
40002:462 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cnn(CC(C)C)c3)nn2)CCC1 | 6.084962 |
40002:462 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cnn(CC(C)C)c2)nn1 | 5.16513 |
40002:462 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cnn(CC(C)C)c3)nn2)c1 | 6.110725 |
40002:462 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cnn(CC(C)C)c4)nn3)CC2)cc1 | 5.619976 |
40002:462 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cnn(CC(C)C)c3)nn1)CC(C)(C)O2 | 6.524813 |
40002:462 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cnn(CC(C)C)c3)nn2)(OC2CCC2)CC1 | 5.828433 |
40002:462 | 65,938 | CC(C)Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)cn1 | 5.197976 |
40002:462 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnn(CC(C)C)c3)nn2)C2CCCCC2)c1 | 5.846592 |
40002:462 | 65,942 | CC(C)Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)cn1 | 6.216448 |
40002:462 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cnn(CC(C)C)c2)nn1 | 5.290807 |
40002:462 | 65,952 | CC(C)Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)cn1 | 5.165406 |
40002:462 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(CC(C)C)c2)nn1)c1csc2ccccc12 | 6.042244 |
40002:462 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cnn(CC(C)C)c3)nn2)CCCOC1 | 5.658916 |
40002:462 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cnn(CC(C)C)c3)nn2)c1 | 5.678689 |
40002:462 | 65,981 | CC(C)Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)cn1 | 5.973085 |
40002:462 | 65,984 | CC(C)Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)cn1 | 5.393052 |
40002:462 | 65,986 | CC(C)Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)cn1 | 6.441444 |
40002:462 | 66,002 | CC(C)Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)cn1 | 5.1272 |
40002:462 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cnn(CC(C)C)c3)nn2)ccc1CS(C)(=O)=O | 5.972703 |
40002:462 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnn(CC(C)C)c2)nn1)c1ccc2c(c1)OCCO2 | 6.257505 |
40002:462 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cnn(CC(C)C)c2)nn1 | 5.922306 |
40002:462 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cnn(CC(C)C)c3)nn2)c1C | 5.542147 |
40002:462 | 66,021 | CC(C)Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)cn1 | 5.488337 |
40002:462 | 66,029 | CC(C)Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)cn1 | 5.742916 |
40002:462 | 66,039 | CC(C)Cn1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)cn1 | 5.255105 |
40002:462 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cnn(CC(C)C)c3)nn2)CC1 | 6.203836 |
40002:464 | 65,807 | Cn1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC4c4ccco4)nn3)ncnc21 | 5.253054 |
40002:464 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4C)nn2)C(C)C)cc1 | 5.412242 |
40002:464 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3C)nn1)COC | 5.527374 |
40002:464 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3C)nn1)C1CCOCC1 | 5.505825 |
40002:464 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3C)nn1 | 5.089174 |
40002:464 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4C)nn2)c1 | 5.508219 |
40002:464 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3C)nn1)C1COc2ccccc2C1 | 5.63515 |
40002:464 | 65,842 | Cn1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC(F)c4csc5ccccc45)nn3)ncnc21 | 5.604933 |
40002:464 | 65,843 | Cn1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)NC4(c5ccc(C6CCCC6)cc5)CCCC4)nn3)ncnc21 | 5.671216 |
40002:464 | 65,849 | Cn1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)NC4CCC(Cc5ccccc5)C4)nn3)ncnc21 | 5.623699 |
40002:464 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ncnc5c4ncn5C)nn3)C2)cc1 | 6.094089 |
40002:464 | 65,855 | Cn1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCCCCc4csc5ccccc45)nn3)ncnc21 | 5.672851 |
40002:464 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3C)nn1 | 5.234271 |
40002:464 | 65,860 | Cn1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)NC4(C)CCCC4(F)F)nn3)ncnc21 | 5.172709 |
40002:464 | 65,863 | Cn1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCCCc4ccccc4)nn3)ncnc21 | 4.946557 |
40002:464 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ncnc5c4ncn5C)nn3)COC2)c(C)c1 | 6.242775 |
40002:464 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3C)nn1)C(C)(C)C | 5.596725 |
40002:464 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3C)nn1 | 5.505174 |
40002:464 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3C)nn1 | 5.417305 |
40002:464 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3C)nn1 | 5.365735 |
40002:464 | 65,888 | Cn1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@H]4COc5ccc(S(C)(=O)=O)cc54)nn3)ncnc21 | 5.027155 |
40002:464 | 65,891 | Cn1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)Nc4csc(C5CCC5)c4)nn3)ncnc21 | 5.595539 |
40002:464 | 65,892 | Cn1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4(OCC5CCOC5)CCCCC4)nn3)ncnc21 | 5.067503 |
40002:464 | 65,905 | Cn1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](c4cccc5c4OCCO5)C4CCCCC4)nn3)ncnc21 | 5.838756 |
40002:464 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4C)nn2)CCC1 | 6.065718 |
40002:464 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3C)nn1 | 4.866678 |
40002:464 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4C)nn2)c1 | 5.825704 |
40002:464 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ncnc5c4ncn5C)nn3)CC2)cc1 | 5.38123 |
40002:464 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ncnc4c3ncn4C)nn1)CC(C)(C)O2 | 6.341477 |
40002:464 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4C)nn2)(OC2CCC2)CC1 | 5.777639 |
40002:464 | 65,938 | Cn1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4COCCS(=O)(=O)C4)nn3)ncnc21 | 4.708961 |
40002:464 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4C)nn2)C2CCCCC2)c1 | 5.653831 |
40002:464 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4C)nn2)CC1 | 5.932523 |
40002:464 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3C)nn1 | 5.297548 |
40002:464 | 65,952 | Cn1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)NOC4CCOC4)nn3)ncnc21 | 4.892245 |
40002:464 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3C)nn1)c1csc2ccccc12 | 5.883914 |
40002:464 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4C)nn2)CCCOC1 | 5.620514 |
40002:464 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4C)nn2)c1 | 5.643017 |
40002:464 | 65,981 | Cn1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)Nc4ccc(C(F)C(C)(C)C)cc4)nn3)ncnc21 | 5.922356 |
40002:464 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4C)nn2)cc1 | 5.5288 |
40002:464 | 65,986 | Cn1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@@H]4C[C@H]4CC(C)(C)C)nn3)ncnc21 | 6.022343 |
40002:464 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3C)nn1 | 5.555763 |
40002:464 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4C)nn2)ccc1CS(C)(=O)=O | 5.53935 |
40002:464 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3C)nn1)c1ccc2c(c1)OCCO2 | 6.041309 |
40002:464 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3C)nn1 | 5.549976 |
40002:464 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4C)nn2)c1C | 5.237995 |
40002:464 | 66,021 | Cn1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4(CS(C)(=O)=O)CCCC4)nn3)ncnc21 | 4.968695 |
40002:464 | 66,029 | Cn1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)NOCc4csc5ccccc45)nn3)ncnc21 | 5.306923 |
40002:464 | 66,039 | Cn1cnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC5(CCCC5)C4)nn3)ncnc21 | 5.02539 |
40002:464 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4C)nn2)CC1 | 5.971326 |
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