mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:1258 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2c(F)cncc2F)nn1 | 4.824786 |
40002:1258 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3c(F)cncc3F)nn2)C(C)C)cc1 | 5.198325 |
40002:1258 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2c(F)cncc2F)nn1)COC | 5.5494 |
40002:1258 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2c(F)cncc2F)nn1)C1CCOCC1 | 5.102171 |
40002:1258 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2c(F)cncc2F)nn1 | 5.165956 |
40002:1258 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3c(F)cncc3F)nn2)c1 | 4.893207 |
40002:1258 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2c(F)cncc2F)nn1)C1COc2ccccc2C1 | 5.041733 |
40002:1258 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2c(F)cncc2F)nn1 | 5.150933 |
40002:1258 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2c(F)cncc2F)nn1 | 5.407536 |
40002:1258 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2c(F)cncc2F)nn1 | 4.96726 |
40002:1258 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4c(F)cncc4F)nn3)C2)cc1 | 5.947003 |
40002:1258 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2c(F)cncc2F)nn1 | 5.326455 |
40002:1258 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2c(F)cncc2F)nn1 | 5.081994 |
40002:1258 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3c(F)cncc3F)nn2)CCCC1(F)F | 5.351847 |
40002:1258 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2c(F)cncc2F)nn1 | 4.609799 |
40002:1258 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4c(F)cncc4F)nn3)COC2)c(C)c1 | 6.265893 |
40002:1258 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2c(F)cncc2F)nn1)C(C)(C)C | 5.201848 |
40002:1258 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2c(F)cncc2F)nn1 | 5.346982 |
40002:1258 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2c(F)cncc2F)nn1 | 5.059231 |
40002:1258 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2c(F)cncc2F)nn1 | 4.857405 |
40002:1258 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3c(F)cncc3F)nn1)CO2 | 5.138341 |
40002:1258 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2c(F)cncc2F)nn1 | 4.956514 |
40002:1258 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2c(F)cncc2F)nn1 | 5.454616 |
40002:1258 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2c(F)cncc2F)nn1 | 5.551327 |
40002:1258 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3c(F)cncc3F)nn2)CCC1 | 5.864188 |
40002:1258 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2c(F)cncc2F)nn1 | 4.350194 |
40002:1258 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3c(F)cncc3F)nn2)c1 | 5.380118 |
40002:1258 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4c(F)cncc4F)nn3)CC2)cc1 | 4.524032 |
40002:1258 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3c(F)cncc3F)nn1)CC(C)(C)O2 | 6.232447 |
40002:1258 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3c(F)cncc3F)nn2)(OC2CCC2)CC1 | 5.861876 |
40002:1258 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2c(F)cncc2F)nn1 | 5.066292 |
40002:1258 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3c(F)cncc3F)nn2)C2CCCCC2)c1 | 5.358202 |
40002:1258 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3c(F)cncc3F)nn2)CC1 | 5.539358 |
40002:1258 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2c(F)cncc2F)nn1 | 4.961465 |
40002:1258 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2c(F)cncc2F)nn1 | 4.708551 |
40002:1258 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2c(F)cncc2F)nn1)c1csc2ccccc12 | 5.343953 |
40002:1258 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3c(F)cncc3F)nn2)CCCOC1 | 5.677173 |
40002:1258 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3c(F)cncc3F)nn2)c1 | 5.290924 |
40002:1258 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3c(F)cncc3F)nn2)cc1 | 5.055702 |
40002:1258 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3c(F)cncc3F)nn2)cc1 | 5.206704 |
40002:1258 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2c(F)cncc2F)nn1 | 6.249556 |
40002:1258 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2c(F)cncc2F)nn1 | 5.427819 |
40002:1258 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3c(F)cncc3F)nn2)ccc1CS(C)(=O)=O | 5.444999 |
40002:1258 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2c(F)cncc2F)nn1)c1ccc2c(c1)OCCO2 | 5.743679 |
40002:1258 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2c(F)cncc2F)nn1 | 5.26593 |
40002:1258 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3c(F)cncc3F)nn2)c1C | 5.11186 |
40002:1258 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3c(F)cncc3F)nn2)CCCC1 | 5.069254 |
40002:1258 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2c(F)cncc2F)nn1 | 5.041164 |
40002:1258 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2c(F)cncc2F)nn1 | 5.165531 |
40002:1258 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3c(F)cncc3F)nn2)CC1 | 5.797732 |
40002:1298 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2cnc(C(F)(F)F)s2)nn1 | 5.000787 |
40002:1298 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnc(C(F)(F)F)s3)nn2)C(C)C)cc1 | 5.215517 |
40002:1298 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cnc(C(F)(F)F)s2)nn1)COC | 5.353437 |
40002:1298 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cnc(C(F)(F)F)s2)nn1)C1CCOCC1 | 5.092542 |
40002:1298 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cnc(C(F)(F)F)s2)nn1 | 5.135128 |
40002:1298 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cnc(C(F)(F)F)s3)nn2)c1 | 4.901465 |
40002:1298 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnc(C(F)(F)F)s2)nn1)C1COc2ccccc2C1 | 5.064119 |
40002:1298 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2cnc(C(F)(F)F)s2)nn1 | 5.055095 |
40002:1298 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2cnc(C(F)(F)F)s2)nn1 | 4.94841 |
40002:1298 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2cnc(C(F)(F)F)s2)nn1 | 4.842673 |
40002:1298 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cnc(C(F)(F)F)s4)nn3)C2)cc1 | 5.723644 |
40002:1298 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cnc(C(F)(F)F)s2)nn1 | 5.230649 |
40002:1298 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cnc(C(F)(F)F)s2)nn1 | 5.011891 |
40002:1298 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3cnc(C(F)(F)F)s3)nn2)CCCC1(F)F | 5.276872 |
40002:1298 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2cnc(C(F)(F)F)s2)nn1 | 4.767537 |
40002:1298 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cnc(C(F)(F)F)s4)nn3)COC2)c(C)c1 | 6.248165 |
40002:1298 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnc(C(F)(F)F)s2)nn1)C(C)(C)C | 5.33974 |
40002:1298 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cnc(C(F)(F)F)s2)nn1 | 5.567698 |
40002:1298 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cnc(C(F)(F)F)s2)nn1 | 5.101794 |
40002:1298 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cnc(C(F)(F)F)s2)nn1 | 5.194137 |
40002:1298 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3cnc(C(F)(F)F)s3)nn1)CO2 | 5.056482 |
40002:1298 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2cnc(C(F)(F)F)s2)nn1 | 5.067105 |
40002:1298 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2cnc(C(F)(F)F)s2)nn1 | 4.927545 |
40002:1298 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2cnc(C(F)(F)F)s2)nn1 | 5.057784 |
40002:1298 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cnc(C(F)(F)F)s3)nn2)CCC1 | 5.850123 |
40002:1298 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cnc(C(F)(F)F)s2)nn1 | 4.851971 |
40002:1298 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cnc(C(F)(F)F)s3)nn2)c1 | 5.413672 |
40002:1298 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cnc(C(F)(F)F)s4)nn3)CC2)cc1 | 4.917954 |
40002:1298 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cnc(C(F)(F)F)s3)nn1)CC(C)(C)O2 | 6.160977 |
40002:1298 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cnc(C(F)(F)F)s3)nn2)(OC2CCC2)CC1 | 5.532341 |
40002:1298 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2cnc(C(F)(F)F)s2)nn1 | 4.702931 |
40002:1298 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnc(C(F)(F)F)s3)nn2)C2CCCCC2)c1 | 5.20268 |
40002:1298 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cnc(C(F)(F)F)s3)nn2)CC1 | 5.38786 |
40002:1298 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cnc(C(F)(F)F)s2)nn1 | 5.097477 |
40002:1298 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2cnc(C(F)(F)F)s2)nn1 | 4.812605 |
40002:1298 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cnc(C(F)(F)F)s2)nn1)c1csc2ccccc12 | 5.156751 |
40002:1298 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cnc(C(F)(F)F)s3)nn2)CCCOC1 | 5.328431 |
40002:1298 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cnc(C(F)(F)F)s3)nn2)c1 | 5.134211 |
40002:1298 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3cnc(C(F)(F)F)s3)nn2)cc1 | 5.277801 |
40002:1298 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cnc(C(F)(F)F)s3)nn2)cc1 | 5.240657 |
40002:1298 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2cnc(C(F)(F)F)s2)nn1 | 5.804984 |
40002:1298 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cnc(C(F)(F)F)s2)nn1 | 5.384761 |
40002:1298 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cnc(C(F)(F)F)s3)nn2)ccc1CS(C)(=O)=O | 5.395497 |
40002:1298 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cnc(C(F)(F)F)s2)nn1)c1ccc2c(c1)OCCO2 | 5.514848 |
40002:1298 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cnc(C(F)(F)F)s2)nn1 | 5.456533 |
40002:1298 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cnc(C(F)(F)F)s3)nn2)c1C | 5.071968 |
40002:1298 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3cnc(C(F)(F)F)s3)nn2)CCCC1 | 4.930049 |
40002:1298 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cnc(C(F)(F)F)s2)nn1 | 5.021665 |
40002:1298 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2cnc(C(F)(F)F)s2)nn1 | 4.806404 |
40002:1298 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cnc(C(F)(F)F)s3)nn2)CC1 | 5.45647 |
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