mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:271 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(Cc2ccccc2F)nn1 | 4.783459 |
40002:271 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3ccccc3F)nn2)C(C)C)cc1 | 4.815322 |
40002:271 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(Cc2ccccc2F)nn1)COC | 4.990485 |
40002:271 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(Cc2ccccc2F)nn1)C1CCOCC1 | 4.795386 |
40002:271 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(Cc2ccccc2F)nn1 | 4.818425 |
40002:271 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(Cc3ccccc3F)nn2)c1 | 4.539331 |
40002:271 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2ccccc2F)nn1)C1COc2ccccc2C1 | 4.912052 |
40002:271 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(Cc2ccccc2F)nn1 | 4.908761 |
40002:271 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(Cc2ccccc2F)nn1 | 5.282343 |
40002:271 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(Cc2ccccc2F)nn1 | 4.935173 |
40002:271 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(Cc4ccccc4F)nn3)C2)cc1 | 5.60807 |
40002:271 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(Cc2ccccc2F)nn1 | 5.206564 |
40002:271 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(Cc2ccccc2F)nn1 | 4.66971 |
40002:271 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(Cc3ccccc3F)nn2)CCCC1(F)F | 4.853849 |
40002:271 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(Cc2ccccc2F)nn1 | 4.637238 |
40002:271 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(Cc4ccccc4F)nn3)COC2)c(C)c1 | 5.993665 |
40002:271 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2ccccc2F)nn1)C(C)(C)C | 4.717306 |
40002:271 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(Cc2ccccc2F)nn1 | 4.948805 |
40002:271 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cc2ccccc2F)nn1 | 4.932777 |
40002:271 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(Cc2ccccc2F)nn1 | 4.610598 |
40002:271 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc3ccccc3F)nn1)CO2 | 4.682496 |
40002:271 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(Cc2ccccc2F)nn1 | 4.809228 |
40002:271 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(Cc2ccccc2F)nn1 | 5.060283 |
40002:271 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(Cc2ccccc2F)nn1 | 5.511408 |
40002:271 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(Cc3ccccc3F)nn2)CCC1 | 5.396579 |
40002:271 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cc2ccccc2F)nn1 | 4.040585 |
40002:271 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(Cc3ccccc3F)nn2)c1 | 5.123692 |
40002:271 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(Cc4ccccc4F)nn3)CC2)cc1 | 4.322367 |
40002:271 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(Cc3ccccc3F)nn1)CC(C)(C)O2 | 5.82177 |
40002:271 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(Cc3ccccc3F)nn2)(OC2CCC2)CC1 | 5.36126 |
40002:271 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(Cc2ccccc2F)nn1 | 4.923714 |
40002:271 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3ccccc3F)nn2)C2CCCCC2)c1 | 5.016152 |
40002:271 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(Cc3ccccc3F)nn2)CC1 | 5.310441 |
40002:271 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(Cc2ccccc2F)nn1 | 4.623702 |
40002:271 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(Cc2ccccc2F)nn1 | 4.468024 |
40002:271 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(Cc2ccccc2F)nn1)c1csc2ccccc12 | 5.141694 |
40002:271 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(Cc3ccccc3F)nn2)CCCOC1 | 5.198967 |
40002:271 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(Cc3ccccc3F)nn2)c1 | 4.976002 |
40002:271 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(Cc3ccccc3F)nn2)cc1 | 4.69123 |
40002:271 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(Cc3ccccc3F)nn2)cc1 | 4.984428 |
40002:271 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(Cc2ccccc2F)nn1 | 5.536679 |
40002:271 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(Cc2ccccc2F)nn1 | 5.131084 |
40002:271 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(Cc3ccccc3F)nn2)ccc1CS(C)(=O)=O | 5.102252 |
40002:271 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2ccccc2F)nn1)c1ccc2c(c1)OCCO2 | 5.344184 |
40002:271 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(Cc2ccccc2F)nn1 | 5.012349 |
40002:271 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(Cc3ccccc3F)nn2)c1C | 4.70221 |
40002:271 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(Cc3ccccc3F)nn2)CCCC1 | 4.823765 |
40002:271 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(Cc2ccccc2F)nn1 | 4.619884 |
40002:271 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(Cc2ccccc2F)nn1 | 4.975614 |
40002:271 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(Cc3ccccc3F)nn2)CC1 | 5.525015 |
40002:279 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(Cc2nncs2)nn1 | 5.481868 |
40002:279 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3nncs3)nn2)C(C)C)cc1 | 5.744452 |
40002:279 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(Cc2nncs2)nn1)COC | 5.850323 |
40002:279 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(Cc2nncs2)nn1)C1CCOCC1 | 5.429721 |
40002:279 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(Cc2nncs2)nn1 | 5.380358 |
40002:279 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(Cc3nncs3)nn2)c1 | 5.305775 |
40002:279 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2nncs2)nn1)C1COc2ccccc2C1 | 5.794045 |
40002:279 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(Cc2nncs2)nn1 | 5.838652 |
40002:279 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(Cc2nncs2)nn1 | 5.964816 |
40002:279 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(Cc2nncs2)nn1 | 5.93447 |
40002:279 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(Cc4nncs4)nn3)C2)cc1 | 6.441842 |
40002:279 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(Cc2nncs2)nn1 | 6.14319 |
40002:279 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(Cc2nncs2)nn1 | 5.225744 |
40002:279 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(Cc3nncs3)nn2)CCCC1(F)F | 5.159053 |
40002:279 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(Cc2nncs2)nn1 | 5.157905 |
40002:279 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(Cc4nncs4)nn3)COC2)c(C)c1 | 6.524905 |
40002:279 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2nncs2)nn1)C(C)(C)C | 6.066608 |
40002:279 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(Cc2nncs2)nn1 | 5.573206 |
40002:279 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cc2nncs2)nn1 | 5.612783 |
40002:279 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(Cc2nncs2)nn1 | 5.338421 |
40002:279 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc3nncs3)nn1)CO2 | 5.438695 |
40002:279 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(Cc2nncs2)nn1 | 5.51337 |
40002:279 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(Cc2nncs2)nn1 | 5.059063 |
40002:279 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(Cc2nncs2)nn1 | 6.200084 |
40002:279 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(Cc3nncs3)nn2)CCC1 | 6.540004 |
40002:279 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cc2nncs2)nn1 | 4.675612 |
40002:279 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(Cc3nncs3)nn2)c1 | 5.901007 |
40002:279 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(Cc4nncs4)nn3)CC2)cc1 | 5.279751 |
40002:279 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(Cc3nncs3)nn1)CC(C)(C)O2 | 6.846241 |
40002:279 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(Cc3nncs3)nn2)(OC2CCC2)CC1 | 5.733924 |
40002:279 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(Cc2nncs2)nn1 | 4.70401 |
40002:279 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3nncs3)nn2)C2CCCCC2)c1 | 5.763447 |
40002:279 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(Cc3nncs3)nn2)CC1 | 6.148375 |
40002:279 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(Cc2nncs2)nn1 | 5.362988 |
40002:279 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(Cc2nncs2)nn1 | 4.796445 |
40002:279 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(Cc2nncs2)nn1)c1csc2ccccc12 | 6.073377 |
40002:279 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(Cc3nncs3)nn2)CCCOC1 | 5.598527 |
40002:279 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(Cc3nncs3)nn2)c1 | 5.955169 |
40002:279 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(Cc3nncs3)nn2)cc1 | 6.045431 |
40002:279 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(Cc3nncs3)nn2)cc1 | 5.801351 |
40002:279 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(Cc2nncs2)nn1 | 6.347862 |
40002:279 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(Cc2nncs2)nn1 | 5.713884 |
40002:279 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(Cc3nncs3)nn2)ccc1CS(C)(=O)=O | 5.729123 |
40002:279 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2nncs2)nn1)c1ccc2c(c1)OCCO2 | 6.149602 |
40002:279 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(Cc2nncs2)nn1 | 5.600534 |
40002:279 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(Cc3nncs3)nn2)c1C | 5.4359 |
40002:279 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(Cc3nncs3)nn2)CCCC1 | 4.951499 |
40002:279 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(Cc2nncs2)nn1 | 5.594585 |
40002:279 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(Cc2nncs2)nn1 | 5.115842 |
40002:279 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(Cc3nncs3)nn2)CC1 | 6.131531 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.