mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:177 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2cc3cccnc3c3ncccc23)nn1 | 6.152216 |
40002:177 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc4cccnc4c4ncccc34)nn2)C(C)C)cc1 | 6.075261 |
40002:177 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cc3cccnc3c3ncccc23)nn1)COC | 6.233635 |
40002:177 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cc3cccnc3c3ncccc23)nn1)C1CCOCC1 | 6.169139 |
40002:177 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cc3cccnc3c3ncccc23)nn1 | 6.002908 |
40002:177 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cc4cccnc4c4ncccc34)nn2)c1 | 6.025773 |
40002:177 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cc3cccnc3c3ncccc23)nn1)C1COc2ccccc2C1 | 6.33567 |
40002:177 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2cc3cccnc3c3ncccc23)nn1 | 6.129355 |
40002:177 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2cc3cccnc3c3ncccc23)nn1 | 6.876463 |
40002:177 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2cc3cccnc3c3ncccc23)nn1 | 6.493431 |
40002:177 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cc5cccnc5c5ncccc45)nn3)C2)cc1 | 6.79576 |
40002:177 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cc3cccnc3c3ncccc23)nn1 | 6.229067 |
40002:177 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cc3cccnc3c3ncccc23)nn1 | 5.132807 |
40002:177 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3cc4cccnc4c4ncccc34)nn2)CCCC1(F)F | 6.004427 |
40002:177 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2cc3cccnc3c3ncccc23)nn1 | 5.762654 |
40002:177 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cc5cccnc5c5ncccc45)nn3)COC2)c(C)c1 | 6.769933 |
40002:177 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cc3cccnc3c3ncccc23)nn1)C(C)(C)C | 6.045839 |
40002:177 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cc3cccnc3c3ncccc23)nn1 | 6.011468 |
40002:177 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cc3cccnc3c3ncccc23)nn1 | 6.19795 |
40002:177 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cc3cccnc3c3ncccc23)nn1 | 6.039957 |
40002:177 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3cc4cccnc4c4ncccc34)nn1)CO2 | 6.151072 |
40002:177 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2cc3cccnc3c3ncccc23)nn1 | 6.44213 |
40002:177 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2cc3cccnc3c3ncccc23)nn1 | 6.36344 |
40002:177 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2cc3cccnc3c3ncccc23)nn1 | 6.899441 |
40002:177 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cc4cccnc4c4ncccc34)nn2)CCC1 | 6.535621 |
40002:177 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cc3cccnc3c3ncccc23)nn1 | 5.367549 |
40002:177 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cc4cccnc4c4ncccc34)nn2)c1 | 6.542545 |
40002:177 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cc5cccnc5c5ncccc45)nn3)CC2)cc1 | 6.05057 |
40002:177 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cc4cccnc4c4ncccc34)nn1)CC(C)(C)O2 | 6.675702 |
40002:177 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cc4cccnc4c4ncccc34)nn2)(OC2CCC2)CC1 | 6.560792 |
40002:177 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2cc3cccnc3c3ncccc23)nn1 | 5.955043 |
40002:177 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc4cccnc4c4ncccc34)nn2)C2CCCCC2)c1 | 6.351361 |
40002:177 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cc4cccnc4c4ncccc34)nn2)CC1 | 6.696617 |
40002:177 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cc3cccnc3c3ncccc23)nn1 | 5.404148 |
40002:177 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2cc3cccnc3c3ncccc23)nn1 | 5.976084 |
40002:177 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cc3cccnc3c3ncccc23)nn1)c1csc2ccccc12 | 6.567682 |
40002:177 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cc4cccnc4c4ncccc34)nn2)CCCOC1 | 6.546239 |
40002:177 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cc4cccnc4c4ncccc34)nn2)c1 | 6.328862 |
40002:177 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3cc4cccnc4c4ncccc34)nn2)cc1 | 6.015818 |
40002:177 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cc4cccnc4c4ncccc34)nn2)cc1 | 6.267842 |
40002:177 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2cc3cccnc3c3ncccc23)nn1 | 7.01206 |
40002:177 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cc3cccnc3c3ncccc23)nn1 | 6.629 |
40002:177 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cc4cccnc4c4ncccc34)nn2)ccc1CS(C)(=O)=O | 6.220197 |
40002:177 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cc3cccnc3c3ncccc23)nn1)c1ccc2c(c1)OCCO2 | 6.911593 |
40002:177 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cc3cccnc3c3ncccc23)nn1 | 6.311169 |
40002:177 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cc4cccnc4c4ncccc34)nn2)c1C | 5.889422 |
40002:177 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3cc4cccnc4c4ncccc34)nn2)CCCC1 | 6.045816 |
40002:177 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cc3cccnc3c3ncccc23)nn1 | 6.208015 |
40002:177 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2cc3cccnc3c3ncccc23)nn1 | 6.257963 |
40002:177 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cc4cccnc4c4ncccc34)nn2)CC1 | 6.692671 |
40002:178 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2c3ccccc3cc3ccccc23)nn1 | 5.656611 |
40002:178 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3c4ccccc4cc4ccccc34)nn2)C(C)C)cc1 | 5.439085 |
40002:178 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2c3ccccc3cc3ccccc23)nn1)COC | 5.477818 |
40002:178 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2c3ccccc3cc3ccccc23)nn1)C1CCOCC1 | 5.547834 |
40002:178 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2c3ccccc3cc3ccccc23)nn1 | 5.322019 |
40002:178 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3c4ccccc4cc4ccccc34)nn2)c1 | 5.245782 |
40002:178 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2c3ccccc3cc3ccccc23)nn1)C1COc2ccccc2C1 | 5.629313 |
40002:178 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2c3ccccc3cc3ccccc23)nn1 | 5.479006 |
40002:178 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2c3ccccc3cc3ccccc23)nn1 | 6.517255 |
40002:178 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2c3ccccc3cc3ccccc23)nn1 | 5.850772 |
40002:178 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4c5ccccc5cc5ccccc45)nn3)C2)cc1 | 6.311144 |
40002:178 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2c3ccccc3cc3ccccc23)nn1 | 5.637373 |
40002:178 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2c3ccccc3cc3ccccc23)nn1 | 4.605036 |
40002:178 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3c4ccccc4cc4ccccc34)nn2)CCCC1(F)F | 5.263804 |
40002:178 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2c3ccccc3cc3ccccc23)nn1 | 5.190956 |
40002:178 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4c5ccccc5cc5ccccc45)nn3)COC2)c(C)c1 | 6.370253 |
40002:178 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2c3ccccc3cc3ccccc23)nn1)C(C)(C)C | 5.247 |
40002:178 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2c3ccccc3cc3ccccc23)nn1 | 5.419428 |
40002:178 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2c3ccccc3cc3ccccc23)nn1 | 5.659938 |
40002:178 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2c3ccccc3cc3ccccc23)nn1 | 5.257319 |
40002:178 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3c4ccccc4cc4ccccc34)nn1)CO2 | 5.37471 |
40002:178 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2c3ccccc3cc3ccccc23)nn1 | 5.974962 |
40002:178 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2c3ccccc3cc3ccccc23)nn1 | 5.962191 |
40002:178 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2c3ccccc3cc3ccccc23)nn1 | 6.57569 |
40002:178 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3c4ccccc4cc4ccccc34)nn2)CCC1 | 6.002292 |
40002:178 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2c3ccccc3cc3ccccc23)nn1 | 4.602365 |
40002:178 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3c4ccccc4cc4ccccc34)nn2)c1 | 5.963824 |
40002:178 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4c5ccccc5cc5ccccc45)nn3)CC2)cc1 | 5.26583 |
40002:178 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3c4ccccc4cc4ccccc34)nn1)CC(C)(C)O2 | 6.179769 |
40002:178 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3c4ccccc4cc4ccccc34)nn2)(OC2CCC2)CC1 | 6.175622 |
40002:178 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2c3ccccc3cc3ccccc23)nn1 | 5.675743 |
40002:178 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3c4ccccc4cc4ccccc34)nn2)C2CCCCC2)c1 | 5.683163 |
40002:178 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3c4ccccc4cc4ccccc34)nn2)CC1 | 6.197513 |
40002:178 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2c3ccccc3cc3ccccc23)nn1 | 4.862876 |
40002:178 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2c3ccccc3cc3ccccc23)nn1 | 5.460463 |
40002:178 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2c3ccccc3cc3ccccc23)nn1)c1csc2ccccc12 | 5.91552 |
40002:178 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3c4ccccc4cc4ccccc34)nn2)CCCOC1 | 5.830973 |
40002:178 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3c4ccccc4cc4ccccc34)nn2)c1 | 5.605132 |
40002:178 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3c4ccccc4cc4ccccc34)nn2)cc1 | 5.516345 |
40002:178 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3c4ccccc4cc4ccccc34)nn2)cc1 | 5.690953 |
40002:178 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2c3ccccc3cc3ccccc23)nn1 | 6.315712 |
40002:178 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2c3ccccc3cc3ccccc23)nn1 | 6.000907 |
40002:178 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3c4ccccc4cc4ccccc34)nn2)ccc1CS(C)(=O)=O | 5.751783 |
40002:178 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2c3ccccc3cc3ccccc23)nn1)c1ccc2c(c1)OCCO2 | 6.118586 |
40002:178 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2c3ccccc3cc3ccccc23)nn1 | 5.618225 |
40002:178 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3c4ccccc4cc4ccccc34)nn2)c1C | 5.174637 |
40002:178 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3c4ccccc4cc4ccccc34)nn2)CCCC1 | 5.546215 |
40002:178 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2c3ccccc3cc3ccccc23)nn1 | 5.472828 |
40002:178 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2c3ccccc3cc3ccccc23)nn1 | 6.034122 |
40002:178 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3c4ccccc4cc4ccccc34)nn2)CC1 | 6.223723 |
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