smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(C(=O)[N-]/N=C/c2c[nH]c3ccccc23)c(F)c1 ZINC000004524064 264024485 /nfs/dbraw/zinc/02/44/85/264024485.db2.gz FCMAVLMUYSQYGV-UFFVCSGVSA-N -1 3 306.300 2.943 50 50 DFGAHM N#CC(=Cc1c[nH]c2ncccc12)C(=O)Nc1cccc([O-])c1 ZINC000061717533 264017179 /nfs/dbraw/zinc/01/71/79/264017179.db2.gz CQAWDQTXGONUGU-YRNVUSSQSA-N -1 3 304.309 2.814 50 50 DFGAHM COc1ccc([O-])c(/C=C(/C#N)C(=O)NCc2ccccc2)c1 ZINC000033418143 264001700 /nfs/dbraw/zinc/00/17/00/264001700.db2.gz KTTIQZOHXDWCCA-DHDCSXOGSA-N -1 3 308.337 2.624 50 50 DFGAHM COc1ccc([C@@H]2c3ccc([O-])cc3OC(N)=C2C#N)c(OC)c1 ZINC000007516646 264003331 /nfs/dbraw/zinc/00/33/31/264003331.db2.gz RWAJQJYNIMSHRX-QGZVFWFLSA-N -1 3 324.336 2.628 50 50 DFGAHM O=C(NN=Cc1cccc(Br)c1)c1ccccc1[O-] ZINC000263625723 427527453 /nfs/dbraw/zinc/52/74/53/427527453.db2.gz GQOWDRYCVQDOKL-UHFFFAOYSA-N -1 3 319.158 2.919 50 50 DFGAHM Cn1cc(/C=N/[N-]C(=O)c2ccc(C#N)cc2F)c2ccccc21 ZINC000000378512 263620361 /nfs/dbraw/zinc/62/03/61/263620361.db2.gz AMLVKYONAMEFQP-UFFVCSGVSA-N -1 3 320.327 2.953 50 50 DFGAHM COc1ccc(NC(=O)/C(C#N)=C\c2ccc([O-])c(OC)c2)cc1 ZINC000005023753 264002341 /nfs/dbraw/zinc/00/23/41/264002341.db2.gz TZZLZNRHOVAVGN-LCYFTJDESA-N -1 3 324.336 2.955 50 50 DFGAHM N#CC1=C(N)Oc2n[n-]c(-c3cccs3)c2[C@@H]1c1cccnc1 ZINC000013118282 264021652 /nfs/dbraw/zinc/02/16/52/264021652.db2.gz AHECCLJHDMPPDZ-GFCCVEGCSA-N -1 3 321.365 2.751 50 50 DFGAHM N#CC1=C(N)Oc2cc([O-])ccc2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000012428888 264022851 /nfs/dbraw/zinc/02/28/51/264022851.db2.gz UEOKKNWUTCMBLK-OAHLLOKOSA-N -1 3 309.281 2.519 50 50 biogenic,in-vitro DFGAHM COc1ccc(/C=C(\C#N)c2nnc3n2CCCCC3)cc1[O-] ZINC000005069673 264000664 /nfs/dbraw/zinc/00/06/64/264000664.db2.gz HHWOOFSEIWGWEL-UKTHLTGXSA-N -1 3 310.357 2.783 50 50 DFGAHM N#CC1=C([S-])NC(=O)C[C@H]1c1ccc(Br)cc1 ZINC000008973526 264022786 /nfs/dbraw/zinc/02/27/86/264022786.db2.gz KYWLZNYZGJAYSW-VIFPVBQESA-N -1 3 309.188 2.718 50 50 DFGAHM COc1ccc(NC(=O)/C(C#N)=C/c2cccc([O-])c2)cc1OC ZINC000002632528 264002391 /nfs/dbraw/zinc/00/23/91/264002391.db2.gz MYWRGDNZAGJMDB-MDWZMJQESA-N -1 3 324.336 2.955 50 50 DFGAHM Cn1cc(C=C(C#N)c2nc3cc(Cl)ccc3c(=O)[n-]2)cn1 ZINC000058246699 264015015 /nfs/dbraw/zinc/01/50/15/264015015.db2.gz WIAISJYVQSRLAU-WMZJFQQLSA-N -1 3 311.732 2.786 50 50 DFGAHM COc1ccc(C(C)=NNC(=O)c2ccccc2[O-])c(OC)c1 ZINC000000125392 398345279 /nfs/dbraw/zinc/34/52/79/398345279.db2.gz MOQSDPBUGLVWAZ-UHFFFAOYSA-N -1 3 314.341 2.563 50 50 DFGAHM O=C(NN=Cc1ccccc1[O-])c1ccc(Br)cc1 ZINC000245265027 398381394 /nfs/dbraw/zinc/38/13/94/398381394.db2.gz FSJACRPWMBPHIT-UHFFFAOYSA-N -1 3 319.158 2.919 50 50 DFGAHM COc1ccc([O-])c(/C=C(\C#N)C(=O)NCc2ccccc2)c1 ZINC000003317164 264001426 /nfs/dbraw/zinc/00/14/26/264001426.db2.gz KTTIQZOHXDWCCA-OQLLNIDSSA-N -1 3 308.337 2.624 50 50 DFGAHM COc1nc2c([n-]1)OC(N)=C(C#N)[C@@H]2c1ccccc1C(C)(C)C ZINC000006419555 264004701 /nfs/dbraw/zinc/00/47/01/264004701.db2.gz XEFJRUQLKWYLRT-ZDUSSCGKSA-N -1 3 324.384 2.934 50 50 DFGAHM N#C/C(C(N)=O)=C1\Oc2c(cc([O-])cc2-c2ccccc2)S1 ZINC000013618147 264019431 /nfs/dbraw/zinc/01/94/31/264019431.db2.gz FFQUEVCWMIZVHX-VBKFSLOCSA-N -1 3 310.334 2.764 50 50 DFGAHM CSc1ccc(C=NNC(=O)c2cc([O-])cc(O)c2)cc1 ZINC000013113540 425748351 /nfs/dbraw/zinc/74/83/51/425748351.db2.gz MIPUOSSEGDRLCV-UHFFFAOYSA-N -1 3 302.355 2.584 50 50 DFGAHM C[C@H](NC(=O)/C(C#N)=C/c1ccc([O-])c(O)c1)c1ccccc1 ZINC000002557951 264006317 /nfs/dbraw/zinc/00/63/17/264006317.db2.gz UMGQVUWXNOJOSJ-DGGAMASNSA-N -1 3 308.337 2.882 50 50 in-vitro DFGAHM Cc1csc([C@H]2C(=O)NC([S-])=C(C#N)C23CCCC3)n1 ZINC000004205471 264012680 /nfs/dbraw/zinc/01/26/80/264012680.db2.gz CFOSPKQXEORSJV-SNVBAGLBSA-N -1 3 305.428 2.890 50 50 DFGAHM Cc1sc2[n-]c(C(C#N)=C3C=CC=CN3C)nc(=O)c2c1C ZINC000012699363 264013351 /nfs/dbraw/zinc/01/33/51/264013351.db2.gz GHQYRLOKDQKNND-VAWYXSNFSA-N -1 3 310.382 2.851 50 50 DFGAHM N#C/C(=C/c1ccc([O-])cc1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000016677427 264015618 /nfs/dbraw/zinc/01/56/18/264015618.db2.gz FLKGXHKJLGBFQE-WQLSENKSSA-N -1 3 309.281 2.846 50 50 DFGAHM N#C/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1[O-] ZINC000005214137 264015703 /nfs/dbraw/zinc/01/57/03/264015703.db2.gz LDVJZYDVIZUKQO-XFXZXTDPSA-N -1 3 309.281 2.846 50 50 DFGAHM N#C/C(=C\c1ccc([O-])c(O)c1)C(=O)N1CCc2ccccc21 ZINC000002204479 264018098 /nfs/dbraw/zinc/01/80/98/264018098.db2.gz MYKCTDWWIWGLHW-NTEUORMPSA-N -1 3 306.321 2.594 50 50 DFGAHM COc1cc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)ccc1[O-] ZINC000012418985 560211887 /nfs/dbraw/zinc/21/18/87/560211887.db2.gz QFMIGYKAOSBQJF-WQLSENKSSA-N -1 3 310.309 2.652 50 50 biogenic,in-vitro DFGAHM CCc1nnc([N-][C@@]2(C(F)(F)F)C(=O)NC(C)=C2C#N)s1 ZINC000040286884 263989259 /nfs/dbraw/zinc/98/92/59/263989259.db2.gz SFBCPXNEFLEIST-SNVBAGLBSA-N -1 3 317.296 2.581 50 50 DFGAHM CCOc1cc(/C=C(\C#N)C(=O)NCc2ccco2)ccc1[O-] ZINC000000149330 263617761 /nfs/dbraw/zinc/61/77/61/263617761.db2.gz ARCIALMKPIGEIV-MDWZMJQESA-N -1 3 312.325 2.607 50 50 DFGAHM Cn1cc(C=N[N-]C(=O)c2ccc(C#N)cc2F)c2ccccc21 ZINC000013111454 425748747 /nfs/dbraw/zinc/74/87/47/425748747.db2.gz AMLVKYONAMEFQP-UHFFFAOYSA-N -1 3 320.327 2.953 50 50 DFGAHM Cc1occc1C(=O)NN=Cc1cc(Br)ccc1[O-] ZINC000254304863 427219988 /nfs/dbraw/zinc/21/99/88/427219988.db2.gz UXNPVZDVSOVIFW-UHFFFAOYSA-N -1 3 323.146 2.820 50 50 DFGAHM COc1ccc(CNC(=O)/C(C#N)=C\c2ccc([O-])cc2)cc1 ZINC000005101253 264002207 /nfs/dbraw/zinc/00/22/07/264002207.db2.gz MTZMSQDJKVTRJI-GDNBJRDFSA-N -1 3 308.337 2.624 50 50 DFGAHM COc1ccc([C@H]2c3ccc([O-])cc3OC(N)=C2C#N)c(OC)c1 ZINC000007516647 264003296 /nfs/dbraw/zinc/00/32/96/264003296.db2.gz RWAJQJYNIMSHRX-KRWDZBQOSA-N -1 3 324.336 2.628 50 50 DFGAHM Cc1csc([C@@H]2C(=O)NC([S-])=C(C#N)C23CCCC3)n1 ZINC000004205469 264012206 /nfs/dbraw/zinc/01/22/06/264012206.db2.gz CFOSPKQXEORSJV-JTQLQIEISA-N -1 3 305.428 2.890 50 50 DFGAHM N#CC1=C(N)Oc2cc([O-])ccc2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000012428889 264022175 /nfs/dbraw/zinc/02/21/75/264022175.db2.gz UEOKKNWUTCMBLK-HNNXBMFYSA-N -1 3 309.281 2.519 50 50 biogenic,in-vitro DFGAHM N#CC1=C(N)Oc2n[n-]c(-c3cccs3)c2[C@@H]1c1ccco1 ZINC000004014766 264021726 /nfs/dbraw/zinc/02/17/26/264021726.db2.gz QWWLKDHKBJHNSI-NSHDSACASA-N -1 3 310.338 2.949 50 50 DFGAHM N#C/C(=C\c1ccc([O-])cc1)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000004175591 264018474 /nfs/dbraw/zinc/01/84/74/264018474.db2.gz QFLXHXVRNKVKBH-FMIVXFBMSA-N -1 3 309.281 2.846 50 50 DFGAHM COc1ccccc1NC(=O)/C(C#N)=C\c1ccc([O-])c(OC)c1 ZINC000033324115 264003843 /nfs/dbraw/zinc/00/38/43/264003843.db2.gz LPRNSXCFKIPQAJ-LCYFTJDESA-N -1 3 324.336 2.955 50 50 DFGAHM C[C@@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C/c1ccc([O-])c(O)c1 ZINC000005506061 264005849 /nfs/dbraw/zinc/00/58/49/264005849.db2.gz AEJJEOHHXUPABQ-IBCIGOPUSA-N -1 3 300.358 2.700 50 50 DFGAHM C[C@@H]1CCCC[C@H]1NC(=O)/C(C#N)=C/c1ccc([O-])c(O)c1 ZINC000005506064 264006350 /nfs/dbraw/zinc/00/63/50/264006350.db2.gz AEJJEOHHXUPABQ-DEXZEKDLSA-N -1 3 300.358 2.700 50 50 DFGAHM N#C/C(=C/c1cccc([O-])c1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000033377066 264015380 /nfs/dbraw/zinc/01/53/80/264015380.db2.gz QCXRPMYYJSDBPQ-JYRVWZFOSA-N -1 3 322.320 2.709 50 50 DFGAHM N#CC1=C(N)Oc2n[n-]c(-c3cccs3)c2[C@H]1c1ccco1 ZINC000004014765 264021612 /nfs/dbraw/zinc/02/16/12/264021612.db2.gz QWWLKDHKBJHNSI-LLVKDONJSA-N -1 3 310.338 2.949 50 50 DFGAHM N#CC1=C(N)Oc2cc([O-])ccc2[C@@H]1c1cc(F)ccc1F ZINC000065362313 264022445 /nfs/dbraw/zinc/02/24/45/264022445.db2.gz USFBOVHLQWGLEF-OAHLLOKOSA-N -1 3 300.264 2.889 50 50 DFGAHM O=C(NN=Cc1ccc(Br)cc1)c1ccc([O-])cc1 ZINC000013477439 398388183 /nfs/dbraw/zinc/38/81/83/398388183.db2.gz NTCZEIJENYPNKE-UHFFFAOYSA-N -1 3 319.158 2.919 50 50 DFGAHM N#C/C(=C\c1ccc([O-])c(O)c1)C(=O)NCCCc1ccccc1 ZINC000002557957 264017959 /nfs/dbraw/zinc/01/79/59/264017959.db2.gz GSQOBTOAOGXIFL-LFIBNONCSA-N -1 3 322.364 2.754 50 50 aggregator,in-vitro DFGAHM N#CC(C#N)=CNc1ccc([O-])c2c1C(=O)c1ccccc1C2=O ZINC000005224782 264020410 /nfs/dbraw/zinc/02/04/10/264020410.db2.gz VLOMRPZKQSSXRK-UHFFFAOYSA-N -1 3 315.288 2.511 50 50 DFGAHM N#CC1=C(N)Oc2n[n-]c(-c3cccs3)c2[C@@H]1c1ccncc1 ZINC000013151294 264021648 /nfs/dbraw/zinc/02/16/48/264021648.db2.gz CBTGLXLKNNEDIS-GFCCVEGCSA-N -1 3 321.365 2.751 50 50 DFGAHM COc1ccc([O-])c(/C=C(\C#N)C(=O)Nc2ccccc2OC)c1 ZINC000000549168 264001945 /nfs/dbraw/zinc/00/19/45/264001945.db2.gz UNEQMMSBCWWDKS-UKTHLTGXSA-N -1 3 324.336 2.955 50 50 DFGAHM N#CC1=C(N)Oc2n[n-]c(-c3cccs3)c2[C@H]1c1ccoc1 ZINC000004014716 264021177 /nfs/dbraw/zinc/02/11/77/264021177.db2.gz NNCIFKNQFUWHCL-NSHDSACASA-N -1 3 310.338 2.949 50 50 DFGAHM COc1ccc(CNC(=O)/C(C#N)=C/c2ccc([O-])cc2)cc1 ZINC000000451261 264001625 /nfs/dbraw/zinc/00/16/25/264001625.db2.gz MTZMSQDJKVTRJI-XNTDXEJSSA-N -1 3 308.337 2.624 50 50 DFGAHM N#C/C(=C\c1cccc([O-])c1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000002632320 264018308 /nfs/dbraw/zinc/01/83/08/264018308.db2.gz QCXRPMYYJSDBPQ-MDWZMJQESA-N -1 3 322.320 2.709 50 50 DFGAHM N#C/C(=C/c1ccc([O-])cc1)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000035132417 264016281 /nfs/dbraw/zinc/01/62/81/264016281.db2.gz QFLXHXVRNKVKBH-XFXZXTDPSA-N -1 3 309.281 2.846 50 50 DFGAHM COc1ccc(NC(=O)/C(C#N)=C/c2cc(OC)ccc2[O-])cc1 ZINC000000548292 264001729 /nfs/dbraw/zinc/00/17/29/264001729.db2.gz KIBYYOFBGOKKSI-UKTHLTGXSA-N -1 3 324.336 2.955 50 50 DFGAHM COc1nc2c([n-]1)OC(N)=C(C#N)[C@H]2c1ccccc1C(C)(C)C ZINC000006419556 264004509 /nfs/dbraw/zinc/00/45/09/264004509.db2.gz XEFJRUQLKWYLRT-CYBMUJFWSA-N -1 3 324.384 2.934 50 50 DFGAHM N#CC1=C(N)Oc2n[n-]c(-c3cccs3)c2[C@@H]1c1ccoc1 ZINC000004014717 264021548 /nfs/dbraw/zinc/02/15/48/264021548.db2.gz NNCIFKNQFUWHCL-LLVKDONJSA-N -1 3 310.338 2.949 50 50 DFGAHM N#CC1=C([S-])NC(=O)C[C@@H]1c1ccc(Br)cc1 ZINC000008973527 264022468 /nfs/dbraw/zinc/02/24/68/264022468.db2.gz KYWLZNYZGJAYSW-SECBINFHSA-N -1 3 309.188 2.718 50 50 DFGAHM N#CC1=C(N)Oc2n[n-]c(-c3cccs3)c2[C@H]1c1ccncc1 ZINC000013151295 264021775 /nfs/dbraw/zinc/02/17/75/264021775.db2.gz CBTGLXLKNNEDIS-LBPRGKRZSA-N -1 3 321.365 2.751 50 50 DFGAHM COc1ccc([O-])c(/C=C(/C#N)C(=O)Nc2ccccc2OC)c1 ZINC000033325766 264002235 /nfs/dbraw/zinc/00/22/35/264002235.db2.gz UNEQMMSBCWWDKS-LCYFTJDESA-N -1 3 324.336 2.955 50 50 DFGAHM N#CC1=C(N)Oc2n[n-]c(-c3cccs3)c2[C@H]1c1cccnc1 ZINC000013118283 264021382 /nfs/dbraw/zinc/02/13/82/264021382.db2.gz AHECCLJHDMPPDZ-LBPRGKRZSA-N -1 3 321.365 2.751 50 50 DFGAHM N#CC1=C(N)Oc2cc([O-])ccc2[C@H]1c1cc(F)ccc1F ZINC000065362312 264022768 /nfs/dbraw/zinc/02/27/68/264022768.db2.gz USFBOVHLQWGLEF-HNNXBMFYSA-N -1 3 300.264 2.889 50 50 DFGAHM O=C(NN=Cc1cccc(Br)c1)c1cccc([O-])c1 ZINC000254331047 427220022 /nfs/dbraw/zinc/22/00/22/427220022.db2.gz WGVKGPOLHVJRRO-UHFFFAOYSA-N -1 3 319.158 2.919 50 50 DFGAHM O=C(NN=Cc1cc(Br)ccc1[O-])c1ccco1 ZINC000254289508 427220341 /nfs/dbraw/zinc/22/03/41/427220341.db2.gz IWTNGIYGYJMPHA-UHFFFAOYSA-N -1 3 309.119 2.512 50 50 DFGAHM N#C/C(=C\c1ccc([O-])cc1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000005156135 264018349 /nfs/dbraw/zinc/01/83/49/264018349.db2.gz LPVSBISASCDJJB-UKTHLTGXSA-N -1 3 322.320 2.709 50 50 DFGAHM CCC(=NNC(=O)C1CC1)c1cc(Br)ccc1[O-] ZINC000254737428 427223354 /nfs/dbraw/zinc/22/33/54/427223354.db2.gz GSEFCOUBLTVYEP-UHFFFAOYSA-N -1 3 311.179 2.795 50 50 DFGAHM COc1ccccc1NC(=O)/C(C#N)=C/c1ccc([O-])c(OC)c1 ZINC000000539890 264003568 /nfs/dbraw/zinc/00/35/68/264003568.db2.gz LPRNSXCFKIPQAJ-UKTHLTGXSA-N -1 3 324.336 2.955 50 50 DFGAHM C[C@@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C\c1ccc([O-])c(O)c1 ZINC000006794923 264005629 /nfs/dbraw/zinc/00/56/29/264005629.db2.gz AEJJEOHHXUPABQ-TZRLYZKDSA-N -1 3 300.358 2.700 50 50 DFGAHM O=C(NN=Cc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1[O-] ZINC000008873755 398373942 /nfs/dbraw/zinc/37/39/42/398373942.db2.gz UAPGHVZJPXGNMG-UHFFFAOYSA-N -1 3 319.704 2.718 50 50 DFGAHM COc1ccc(NC(=O)/C(C#N)=C\c2cccc([O-])c2)cc1OC ZINC000006009338 264002317 /nfs/dbraw/zinc/00/23/17/264002317.db2.gz MYWRGDNZAGJMDB-JYRVWZFOSA-N -1 3 324.336 2.955 50 50 DFGAHM