smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCOC(=O)c1c([O-])csc1Nc1ccc2ccccc2c1 ZINC000101701090 204020147 /nfs/dbraw/zinc/02/01/47/204020147.db2.gz SLVHAAHGRGWMSF-UHFFFAOYSA-N -1 3 327.405 3.732 1 30 EHEFHM C=CCN1CCc2c(Cl)c([O-])c(O)cc2[C@H](c2ccc(O)cc2)C1 ZINC000027323515 201386997 /nfs/dbraw/zinc/38/69/97/201386997.db2.gz VDHWYWSLUYRNGE-INIZCTEOSA-N -1 3 345.826 3.633 1 30 EHEFHM CCOc1cc2c(cc1O)/C(=N\[O-])C[C@H]1[C@@H]3CC[C@@H](O)[C@@]3(C)CC[C@@H]21 ZINC000169354442 206553467 /nfs/dbraw/zinc/55/34/67/206553467.db2.gz SMKGGPJGMFBQDP-LTWRJSIOSA-N -1 3 345.439 3.644 1 30 EHEFHM Cc1cccc(C)c1NC(=O)C([O-])=C(C#N)c1ccccc1Cl ZINC000006491222 563569601 /nfs/dbraw/zinc/56/96/01/563569601.db2.gz CUHIGJBJYLULRP-AWEZNQCLSA-N -1 3 326.783 3.772 1 30 EHEFHM N#Cc1c(N)nc(-c2ccccc2[O-])cc1[C@@H](N)CCc1ccccc1 ZINC000028356665 202170877 /nfs/dbraw/zinc/17/08/77/202170877.db2.gz JDADGGBEZSMQPI-SFHVURJKSA-N -1 3 344.418 3.541 1 30 EHEFHM O=C(C=Cc1ccco1)C1c2cccc([O-])c2C(=O)c2c(O)cccc21 ZINC000027557777 202157388 /nfs/dbraw/zinc/15/73/88/202157388.db2.gz BKUFIKDVQNAIMI-MDZDMXLPSA-N -1 3 346.338 3.650 1 30 EHEFHM Fc1ccc(N=C([S-])NN=Cc2ccc(F)c(F)c2)c(F)c1 ZINC000008828854 258053816 /nfs/dbraw/zinc/05/38/16/258053816.db2.gz RMFSQOLVBVQBGA-FBCYGCLPSA-N -1 3 327.306 3.975 3 30 EHEFHM C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)Cc4cc([O-])c(F)cc4[C@H]3CC[C@@]21C ZINC000013651610 211599738 /nfs/dbraw/zinc/59/97/38/211599738.db2.gz HBMLLMUYMTWPCO-JVDIHEOESA-N -1 3 328.427 3.998 1 30 EHEFHM C[C@]12CC[C@H]3[C@@H](CCC4C(=O)C([O-])=C(C#N)C[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000031821021 202211081 /nfs/dbraw/zinc/21/10/81/202211081.db2.gz OWPZGBFPVXSVIP-USKVIOJFSA-N -1 3 329.440 3.515 1 30 EHEFHM COc1ccc(-c2csc(CCCCCCC(=O)N[O-])n2)cc1 ZINC000013554056 581100235 /nfs/dbraw/zinc/10/02/35/581100235.db2.gz CVLJGNDJABDVTP-UHFFFAOYSA-N -1 3 334.441 3.817 1 30 EHEFHM Cc1ncc(-c2ccc([C@H]3[C@H](C(=O)N[O-])[C@@H]3c3ccccc3)cc2)o1 ZINC000103251559 204068716 /nfs/dbraw/zinc/06/87/16/204068716.db2.gz KYGGGXHFZXXPPY-GUDVDZBRSA-N -1 3 334.375 3.653 1 30 EHEFHM COc1ccc2c(c1)C(Br)=C(c1ccc([O-])cc1)C2=O ZINC000028475007 202171696 /nfs/dbraw/zinc/17/16/96/202171696.db2.gz PXUFURPKZREQCA-UHFFFAOYSA-N -1 3 331.165 3.860 1 30 EHEFHM C=C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc([O-])c(F)cc4[C@H]3[C@@H](OC)C[C@@]21C ZINC000040472031 213310777 /nfs/dbraw/zinc/31/07/77/213310777.db2.gz SPEWEHNBWILYBD-OCIQKRMFSA-N -1 3 346.442 3.929 1 30 EHEFHM CC=CC=CC(=O)[C@H]1c2cccc([O-])c2C(=O)c2c(O)cc(C)cc21 ZINC000073223242 203260558 /nfs/dbraw/zinc/26/05/58/203260558.db2.gz DTKWQCFDNRPDGR-FXQDUBIISA-N -1 3 334.371 3.784 1 30 EHEFHM O=C(N[O-])[C@@H]1[C@H](c2ccccc2)[C@H]1c1cc(Cl)c2c(c1)CCCN2 ZINC000103251555 204068856 /nfs/dbraw/zinc/06/88/56/204068856.db2.gz MNTNIJLMDQXLQZ-BRWVUGGUSA-N -1 3 342.826 3.701 1 30 EHEFHM CC(=O)C=Cc1c(=O)[n-]cnc1Oc1c(Cl)cccc1Cl ZINC000072177626 203182731 /nfs/dbraw/zinc/18/27/31/203182731.db2.gz NLDRNMZETXSGEG-AATRIKPKSA-N -1 3 325.151 3.884 1 30 EHEFHM N#Cc1ncccc1CSc1[n-]c(=O)c(C#N)c2ccc(F)cc21 ZINC000073169521 203259000 /nfs/dbraw/zinc/25/90/00/203259000.db2.gz XRFIQEZBPKKEID-UHFFFAOYSA-N -1 3 336.351 3.510 1 30 EHEFHM [O-]c1cc(O)ccc1C(=S)NN=C1c2ccccc2-c2ccccc21 ZINC000103167868 204064903 /nfs/dbraw/zinc/06/49/03/204064903.db2.gz IMDJWQSLQDUQAM-UHFFFAOYSA-N -1 3 346.411 3.796 1 30 EHEFHM COC(=O)c1[n-]c(-c2ccc(Cl)cc2)c(C#N)c1Br ZINC000103272179 204070144 /nfs/dbraw/zinc/07/01/44/204070144.db2.gz KVEVURFUAFTZBV-UHFFFAOYSA-N -1 3 339.576 3.756 1 30 EHEFHM CC(C)c1cc(C=O)c2c(c1[O-])OC(=O)[C@H]1C(C)(C)CCC[C@]21C=O ZINC000014689342 571720255 /nfs/dbraw/zinc/72/02/55/571720255.db2.gz VBEKTSBYXBBXEO-PXNSSMCTSA-N -1 3 344.407 3.510 1 30 endogenous,in-man EHEFHM [O-]c1ccc(Cl)cc1/C=N/CC/N=C/c1cc(Cl)ccc1O ZINC000003589315 210058842 /nfs/dbraw/zinc/05/88/42/210058842.db2.gz YCKSRMXJTFAWKD-LQGKIZFRSA-N -1 3 337.206 3.943 1 30 EHEFHM CC(C)c1cc(C=O)c2c(c1[O-])OC(=O)[C@]21CCCC(C)(C)[C@H]1C=O ZINC000012153904 571693342 /nfs/dbraw/zinc/69/33/42/571693342.db2.gz JBWRHBJFAVSAMJ-VLIAUNLRSA-N -1 3 344.407 3.510 1 30 endogenous,in-man EHEFHM COc1c([C@@H](CC=C(C)C)CC(C)=O)cc([O-])c2c1C(=O)C=CC2=O ZINC000095913574 291001821 /nfs/dbraw/zinc/00/18/21/291001821.db2.gz FNTLFQKHGFIDIW-ZDUSSCGKSA-N -1 3 342.391 3.755 1 30 biogenic,in-vitro EHEFHM Cc1ccc2nc(Cl)c3nnc(/N=C/c4ccc([O-])cc4)n3c2c1 ZINC000103205757 219269082 /nfs/dbraw/zinc/26/90/82/219269082.db2.gz ZNOVOYNOAZSBQA-DJKKODMXSA-N -1 3 337.770 3.696 1 30 EHEFHM COc1c([O-])c2cc3c(cc(=O)c2cc1C(C)C)C(C)(C)C(=O)C=C3 ZINC000005761568 291001226 /nfs/dbraw/zinc/00/12/26/291001226.db2.gz LKWPNJGNAHHUDE-UHFFFAOYSA-N -1 3 338.403 3.911 1 30 biogenic,in-vitro EHEFHM CC#CCOc1ccc(S[C@@H](C(=O)N[O-])C2CCCCC2)cc1 ZINC000013585996 581093870 /nfs/dbraw/zinc/09/38/70/581093870.db2.gz ILUVAAMGYFXXGD-QGZVFWFLSA-N -1 3 333.453 3.635 1 30 EHEFHM O=c1[nH][n-]c(C(F)(F)F)c1C=NCc1cccc(C(F)(F)F)c1 ZINC000101715126 219159184 /nfs/dbraw/zinc/15/91/84/219159184.db2.gz CRHLEJDSXIJYAE-CGOBSMCZSA-N -1 3 337.223 3.772 1 30 EHEFHM CC#CCOc1ccc(S[C@H](C(=O)N[O-])C2CCCCC2)cc1 ZINC000013585995 581093853 /nfs/dbraw/zinc/09/38/53/581093853.db2.gz ILUVAAMGYFXXGD-KRWDZBQOSA-N -1 3 333.453 3.635 1 30 EHEFHM COc1ccc(C=CC(O)=CC(=O)c2ccc([O-])c(OC)c2)cc1 ZINC000103139779 219260146 /nfs/dbraw/zinc/26/01/46/219260146.db2.gz YIVOACAPUCPARM-OGCFYEMCSA-N -1 3 326.348 3.747 1 30 EHEFHM CC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2ccccc2[O-])CC1 ZINC000169312742 528122780 /nfs/dbraw/zinc/12/27/80/528122780.db2.gz OBZJHVNOUSCJSX-UZUMKDMXSA-N -1 3 331.485 3.715 1 30 EHEFHM C=C(C)[C@H]1Cc2c(cc3occ(-c4ccc(O)cc4)c(=O)c3c2[O-])O1 ZINC000032296427 560089297 /nfs/dbraw/zinc/08/92/97/560089297.db2.gz CQXOSSCKEFRIBR-OAHLLOKOSA-N -1 3 336.343 3.751 1 30 biogenic,in-vitro EHEFHM CC(C)c1cc(C=O)c2c(c1[O-])OC(=O)[C@H]1C(C)(C)CCC[C@@]21C=O ZINC000014689346 571720283 /nfs/dbraw/zinc/72/02/83/571720283.db2.gz VBEKTSBYXBBXEO-FXAWDEMLSA-N -1 3 344.407 3.510 1 30 endogenous,in-man EHEFHM CC(C)c1cc(C=O)c2c(c1[O-])OC(=O)[C@@]21CCCC(C)(C)[C@@H]1C=O ZINC000012153901 211309548 /nfs/dbraw/zinc/30/95/48/211309548.db2.gz JBWRHBJFAVSAMJ-VBKZILBWSA-N -1 3 344.407 3.510 1 30 endogenous,in-man EHEFHM N=C(N=Cc1c([O-])ccc2ccccc21)Nc1nc2ccccc2[nH]1 ZINC000098084556 219081411 /nfs/dbraw/zinc/08/14/11/219081411.db2.gz RQFQHNDLQXHOEI-SRZZPIQSSA-N -1 3 329.363 3.887 1 30 EHEFHM COc1cc(C=NNc2ccc(C)cc2)cc(Br)c1[O-] ZINC000004921542 210323732 /nfs/dbraw/zinc/32/37/32/210323732.db2.gz KIIGUJUXKFPUEJ-RQZCQDPDSA-N -1 3 335.201 3.918 1 30 EHEFHM CCOC(=O)C1=C(C=Nc2ccc(C(F)(F)F)cc2)C([O-])=NC1C ZINC000101705387 219157681 /nfs/dbraw/zinc/15/76/81/219157681.db2.gz YCUSLFXXZPXDDK-DNTJNYDQSA-N -1 3 340.301 3.975 1 30 EHEFHM O=C(/C(=N\N=C\c1ccc([O-])c(O)c1)c1ccccc1)c1ccccc1 ZINC000003232483 527592715 /nfs/dbraw/zinc/59/27/15/527592715.db2.gz PTPHBFWUIVDPAV-IPHSUPRDSA-N -1 3 344.370 3.804 1 30 EHEFHM O=c1cc(/C=N/[O-])c2ccc(OCc3cccc(Cl)c3)cc2o1 ZINC000103243559 219274745 /nfs/dbraw/zinc/27/47/45/219274745.db2.gz HPEPPVMUKLOKRG-DJKKODMXSA-N -1 3 329.739 3.834 1 30 EHEFHM CC1(C)CN(c2ccc([C@H]3[C@H](C(=O)N[O-])[C@@H]3c3ccccc3)cc2)C1 ZINC000103251611 219275738 /nfs/dbraw/zinc/27/57/38/219275738.db2.gz YSGJDZUBEJPAQY-GUDVDZBRSA-N -1 3 336.435 3.535 1 30 EHEFHM Cc1nc(CC(=NNc2ccccc2)c2ccc(O)cc2[O-])cs1 ZINC000025329742 526767415 /nfs/dbraw/zinc/76/74/15/526767415.db2.gz LOOFAXUAOXIHJD-HEHNFIMWSA-N -1 3 339.420 3.922 1 30 EHEFHM [O-]/N=C1/C=C(c2c(O)ccc3ccccc32)c2ccccc2/C1=N/O ZINC000072111050 216010243 /nfs/dbraw/zinc/01/02/43/216010243.db2.gz BUYRULQMKBNXBP-VXTJRRPDSA-N -1 3 330.343 3.999 1 30 EHEFHM CC(C)c1cc(C=O)c2c(c1[O-])OC(=O)[C@@H]1C(C)(C)CCC[C@]21C=O ZINC000014689340 571720292 /nfs/dbraw/zinc/72/02/92/571720292.db2.gz VBEKTSBYXBBXEO-XLIONFOSSA-N -1 3 344.407 3.510 1 30 endogenous,in-man EHEFHM [O-]c1cc(O)ccc1C(=S)NN=C(c1ccccc1)c1ccccc1 ZINC000103167296 219265163 /nfs/dbraw/zinc/26/51/63/219265163.db2.gz CFNZAAFDCJTFCS-UHFFFAOYSA-N -1 3 348.427 3.816 1 30 EHEFHM O=C(N[O-])[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2oc(C3CC3)nc2c1 ZINC000103251591 219275210 /nfs/dbraw/zinc/27/52/10/219275210.db2.gz AABRILTZMFCPOO-KZNAEPCWSA-N -1 3 334.375 3.708 1 30 EHEFHM CCC(=O)c1c([O-])n(O)c2cc(NC(=O)Nc3ccccc3)ccc21 ZINC000103238390 219273735 /nfs/dbraw/zinc/27/37/35/219273735.db2.gz TZCAECRSWQRYNG-NXVVXOECSA-N -1 3 339.351 3.746 1 30 EHEFHM C=CC(C)(C)c1cc(O)c(OC)c2c1oc1c([O-])ccc(O)c1c2=O ZINC000015121020 560228792 /nfs/dbraw/zinc/22/87/92/560228792.db2.gz QRIMPNRPTNBDIP-UHFFFAOYSA-N -1 3 342.347 3.535 1 30 in-vitro EHEFHM C/C(=N/[O-])[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118930272 221205460 /nfs/dbraw/zinc/20/54/60/221205460.db2.gz APPUXDKAIYXQHD-FBFKJNASSA-N -1 3 347.499 3.891 1 30 EHEFHM CCOC1=C(Sc2ccc([O-])cc2)C(=O)c2ccccc2C1=O ZINC000098084388 219081232 /nfs/dbraw/zinc/08/12/32/219081232.db2.gz NWGNBMQDXLBFAM-UHFFFAOYSA-N -1 3 326.373 3.812 1 30 EHEFHM C[C@](Cc1ccccc1)(C(=O)N[O-])C(=O)Nc1cccc2ccccc21 ZINC000013780632 211637385 /nfs/dbraw/zinc/63/73/85/211637385.db2.gz NIDVHWYOCOCSER-OAQYLSRUSA-N -1 3 348.402 3.533 1 30 EHEFHM Cc1cccc(C)c1NC(=O)C([O-])=C(C#N)c1ccccc1Cl ZINC000001851212 563414422 /nfs/dbraw/zinc/41/44/22/563414422.db2.gz CUHIGJBJYLULRP-CQSZACIVSA-N -1 3 326.783 3.772 1 30 EHEFHM O=C(N[O-])[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2nc(C3CC3)cnc2c1 ZINC000103251546 219275147 /nfs/dbraw/zinc/27/51/47/219275147.db2.gz WYVWIUYMWGVWCO-VAMGGRTRSA-N -1 3 345.402 3.510 1 30 EHEFHM N#C[C@]12CC[C@H](CCCC1)[C@@H]2[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000040614186 213358290 /nfs/dbraw/zinc/35/82/90/213358290.db2.gz RBMHENINWAAZET-LEWSCRJBSA-N -1 3 344.889 3.542 1 30 EHEFHM CC(C)c1cc(C=O)c2c(c1[O-])OC(=O)[C@@H]1C(C)(C)CCC[C@@]21C=O ZINC000014689344 571720273 /nfs/dbraw/zinc/72/02/73/571720273.db2.gz VBEKTSBYXBBXEO-YLJYHZDGSA-N -1 3 344.407 3.510 1 30 endogenous,in-man EHEFHM CN(CCc1ccccc1)C(=O)c1csc2c1CCC/C2=N/[O-] ZINC000101589755 219142932 /nfs/dbraw/zinc/14/29/32/219142932.db2.gz KXPZPVGFKMRGMA-MNDPQUGUSA-N -1 3 328.437 3.577 1 30 EHEFHM C=CC(C)(C)c1c([O-])cc(O)c2c1oc1ccc(OC)cc1c2=O ZINC000095485917 560062009 /nfs/dbraw/zinc/06/20/09/560062009.db2.gz RQXOSZOVFABCHI-UHFFFAOYSA-N -1 3 326.348 3.830 1 30 biogenic,in-vitro EHEFHM C=CC(C)(C)c1c(=O)cc(O)c2c([O-])c3cc(OC)ccc3oc1-2 ZINC000095485917 560062011 /nfs/dbraw/zinc/06/20/11/560062011.db2.gz RQXOSZOVFABCHI-UHFFFAOYSA-N -1 3 326.348 3.830 1 30 biogenic,in-vitro EHEFHM C=CC(C)(C)c1c(=O)cc([O-])c2c(O)c3cc(OC)ccc3oc1-2 ZINC000095485917 560062012 /nfs/dbraw/zinc/06/20/12/560062012.db2.gz RQXOSZOVFABCHI-UHFFFAOYSA-N -1 3 326.348 3.830 1 30 biogenic,in-vitro EHEFHM CCCCCCCCOc1ccc(Nc2cc(=O)[n-]c(=O)[nH]2)cc1 ZINC000003653588 210071477 /nfs/dbraw/zinc/07/14/77/210071477.db2.gz JYBCJFQFQHAIPG-UHFFFAOYSA-N -1 3 331.416 3.546 1 30 EHEFHM COc1cc([O-])c2c(c1C=CC(C)=O)O[C@H](c1ccccc1)CC2=O ZINC000014488385 560221828 /nfs/dbraw/zinc/22/18/28/560221828.db2.gz GAGKUHAKUBMORD-IJDCCNJMSA-N -1 3 338.359 3.710 1 30 biogenic,in-vitro EHEFHM CC(C)c1cc(C=O)c2c(c1[O-])OC(=O)[C@]21CCCC(C)(C)[C@@H]1C=O ZINC000012153902 571693254 /nfs/dbraw/zinc/69/32/54/571693254.db2.gz JBWRHBJFAVSAMJ-XOBRGWDASA-N -1 3 344.407 3.510 1 30 endogenous,in-man EHEFHM CCOc1cc(-c2cc(-c3ccc(C)o3)nc(N)c2C#N)ccc1[O-] ZINC000019095835 212000225 /nfs/dbraw/zinc/00/02/25/212000225.db2.gz QGAAMKDVFACMSJ-UHFFFAOYSA-N -1 3 335.363 3.875 1 30 EHEFHM C=C(C)[C@H]1Cc2c(cc3c(c2[O-])C(=O)C[C@H](c2ccc(O)cc2)C3)O1 ZINC000095590004 218442727 /nfs/dbraw/zinc/44/27/27/218442727.db2.gz ABNQAOSEMURKBZ-FZKQIMNGSA-N -1 3 336.387 3.890 1 30 EHEFHM CC(C)c1cc(C=O)c2c(c1[O-])OC(=O)[C@@]21CCCC(C)(C)[C@H]1C=O ZINC000012153903 571693387 /nfs/dbraw/zinc/69/33/87/571693387.db2.gz JBWRHBJFAVSAMJ-JLTOFOAXSA-N -1 3 344.407 3.510 1 30 endogenous,in-man EHEFHM O=C(N[O-])[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2ncc(C3CC3)nc2c1 ZINC000103251545 219275389 /nfs/dbraw/zinc/27/53/89/219275389.db2.gz HYJBQCOPQZWYSL-VAMGGRTRSA-N -1 3 345.402 3.510 1 30 EHEFHM C=C[C@]1(O)CC[C@H]2[C@@H]3CCc4c(F)c([O-])ccc4[C@H]3[C@@H](OC)C[C@@]21C ZINC000040689084 213369335 /nfs/dbraw/zinc/36/93/35/213369335.db2.gz BIRXQHLEHZJCRW-NIOPCZSGSA-N -1 3 346.442 3.929 1 30 EHEFHM CC(C)c1cc2c(cc1[O-])[C@@]1(C)CCC[C@@]3(C)C(=O)OC(=C31)C2=O ZINC000014496154 560221932 /nfs/dbraw/zinc/22/19/32/560221932.db2.gz AXGGCYIGMFOQQW-WOJBJXKFSA-N -1 3 326.392 3.971 1 30 biogenic,in-vitro EHEFHM