mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:334 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(Cc2nccs2)nn1 | 5.641926 |
40002:334 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3nccs3)nn2)C(C)C)cc1 | 5.67934 |
40002:334 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(Cc2nccs2)nn1)COC | 5.954806 |
40002:334 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(Cc2nccs2)nn1)C1CCOCC1 | 5.547985 |
40002:334 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(Cc2nccs2)nn1 | 5.483088 |
40002:334 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(Cc3nccs3)nn2)c1 | 5.312261 |
40002:334 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2nccs2)nn1)C1COc2ccccc2C1 | 5.783907 |
40002:334 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(Cc2nccs2)nn1 | 5.835671 |
40002:334 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(Cc2nccs2)nn1 | 6.086893 |
40002:334 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(Cc2nccs2)nn1 | 5.917342 |
40002:334 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(Cc4nccs4)nn3)C2)cc1 | 6.403091 |
40002:334 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(Cc2nccs2)nn1 | 6.152144 |
40002:334 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(Cc2nccs2)nn1 | 5.225352 |
40002:334 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(Cc3nccs3)nn2)CCCC1(F)F | 5.492359 |
40002:334 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(Cc2nccs2)nn1 | 5.287253 |
40002:334 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(Cc4nccs4)nn3)COC2)c(C)c1 | 6.602566 |
40002:334 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2nccs2)nn1)C(C)(C)C | 5.814516 |
40002:334 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(Cc2nccs2)nn1 | 5.534934 |
40002:334 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cc2nccs2)nn1 | 5.662931 |
40002:334 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(Cc2nccs2)nn1 | 5.317929 |
40002:334 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc3nccs3)nn1)CO2 | 5.573134 |
40002:334 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(Cc2nccs2)nn1 | 5.721721 |
40002:334 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(Cc2nccs2)nn1 | 5.314613 |
40002:334 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(Cc2nccs2)nn1 | 6.333659 |
40002:334 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(Cc3nccs3)nn2)CCC1 | 6.423822 |
40002:334 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cc2nccs2)nn1 | 4.644931 |
40002:334 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(Cc3nccs3)nn2)c1 | 6.041554 |
40002:334 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(Cc4nccs4)nn3)CC2)cc1 | 5.218293 |
40002:334 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(Cc3nccs3)nn1)CC(C)(C)O2 | 6.77091 |
40002:334 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(Cc3nccs3)nn2)(OC2CCC2)CC1 | 5.886925 |
40002:334 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(Cc2nccs2)nn1 | 5.067376 |
40002:334 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3nccs3)nn2)C2CCCCC2)c1 | 5.764756 |
40002:334 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(Cc3nccs3)nn2)CC1 | 6.137174 |
40002:334 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(Cc2nccs2)nn1 | 5.222262 |
40002:334 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(Cc2nccs2)nn1 | 4.997674 |
40002:334 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(Cc2nccs2)nn1)c1csc2ccccc12 | 6.054669 |
40002:334 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(Cc3nccs3)nn2)CCCOC1 | 5.869393 |
40002:334 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(Cc3nccs3)nn2)c1 | 5.892857 |
40002:334 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(Cc3nccs3)nn2)cc1 | 5.747644 |
40002:334 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(Cc3nccs3)nn2)cc1 | 5.801318 |
40002:334 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(Cc2nccs2)nn1 | 6.541277 |
40002:334 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(Cc2nccs2)nn1 | 5.886423 |
40002:334 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(Cc3nccs3)nn2)ccc1CS(C)(=O)=O | 5.820331 |
40002:334 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2nccs2)nn1)c1ccc2c(c1)OCCO2 | 6.207372 |
40002:334 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(Cc2nccs2)nn1 | 5.751119 |
40002:334 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(Cc3nccs3)nn2)c1C | 5.453532 |
40002:334 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(Cc3nccs3)nn2)CCCC1 | 5.160198 |
40002:334 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(Cc2nccs2)nn1 | 5.6659 |
40002:334 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(Cc2nccs2)nn1 | 5.409269 |
40002:334 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(Cc3nccs3)nn2)CC1 | 6.298012 |
40002:335 | 65,807 | Cn1ccnc1Cc1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 5.311927 |
40002:335 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3nccn3C)nn2)C(C)C)cc1 | 5.451343 |
40002:335 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(Cc2nccn2C)nn1)COC | 5.703103 |
40002:335 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(Cc2nccn2C)nn1)C1CCOCC1 | 5.538746 |
40002:335 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(Cc2nccn2C)nn1 | 5.344659 |
40002:335 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(Cc3nccn3C)nn2)c1 | 5.303321 |
40002:335 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2nccn2C)nn1)C1COc2ccccc2C1 | 5.685052 |
40002:335 | 65,842 | Cn1ccnc1Cc1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 5.61671 |
40002:335 | 65,843 | Cn1ccnc1Cc1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 5.794945 |
40002:335 | 65,849 | Cn1ccnc1Cc1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 5.586857 |
40002:335 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(Cc4nccn4C)nn3)C2)cc1 | 6.134927 |
40002:335 | 65,855 | Cn1ccnc1Cc1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 5.76166 |
40002:335 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(Cc2nccn2C)nn1 | 5.320429 |
40002:335 | 65,860 | Cn1ccnc1Cc1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1 | 5.304478 |
40002:335 | 65,863 | Cn1ccnc1Cc1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 4.875783 |
40002:335 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(Cc4nccn4C)nn3)COC2)c(C)c1 | 6.431934 |
40002:335 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2nccn2C)nn1)C(C)(C)C | 5.713526 |
40002:335 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(Cc2nccn2C)nn1 | 5.633408 |
40002:335 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cc2nccn2C)nn1 | 5.49089 |
40002:335 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(Cc2nccn2C)nn1 | 5.333035 |
40002:335 | 65,888 | Cn1ccnc1Cc1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 4.980681 |
40002:335 | 65,891 | Cn1ccnc1Cc1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 5.975606 |
40002:335 | 65,892 | Cn1ccnc1Cc1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 5.056796 |
40002:335 | 65,905 | Cn1ccnc1Cc1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 6.162619 |
40002:335 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(Cc3nccn3C)nn2)CCC1 | 6.161871 |
40002:335 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cc2nccn2C)nn1 | 4.579338 |
40002:335 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(Cc3nccn3C)nn2)c1 | 5.954585 |
40002:335 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(Cc4nccn4C)nn3)CC2)cc1 | 5.130238 |
40002:335 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(Cc3nccn3C)nn1)CC(C)(C)O2 | 6.569574 |
40002:335 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(Cc3nccn3C)nn2)(OC2CCC2)CC1 | 5.801521 |
40002:335 | 65,938 | Cn1ccnc1Cc1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 4.862578 |
40002:335 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3nccn3C)nn2)C2CCCCC2)c1 | 5.598941 |
40002:335 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(Cc3nccn3C)nn2)CC1 | 5.991577 |
40002:335 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(Cc2nccn2C)nn1 | 5.236342 |
40002:335 | 65,952 | Cn1ccnc1Cc1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 5.006161 |
40002:335 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(Cc2nccn2C)nn1)c1csc2ccccc12 | 5.937554 |
40002:335 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(Cc3nccn3C)nn2)CCCOC1 | 5.601233 |
40002:335 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(Cc3nccn3C)nn2)c1 | 5.695027 |
40002:335 | 65,981 | Cn1ccnc1Cc1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1 | 5.615591 |
40002:335 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(Cc3nccn3C)nn2)cc1 | 5.633667 |
40002:335 | 65,986 | Cn1ccnc1Cc1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1 | 6.051595 |
40002:335 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(Cc2nccn2C)nn1 | 5.614624 |
40002:335 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(Cc3nccn3C)nn2)ccc1CS(C)(=O)=O | 5.682122 |
40002:335 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(Cc2nccn2C)nn1)c1ccc2c(c1)OCCO2 | 6.045704 |
40002:335 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(Cc2nccn2C)nn1 | 5.732257 |
40002:335 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(Cc3nccn3C)nn2)c1C | 5.456221 |
40002:335 | 66,021 | Cn1ccnc1Cc1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 5.081327 |
40002:335 | 66,029 | Cn1ccnc1Cc1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.430728 |
40002:335 | 66,039 | Cn1ccnc1Cc1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 5.163597 |
40002:335 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(Cc3nccn3C)nn2)CC1 | 6.263316 |
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