smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccnc(NS(=O)(=O)c2ccc(C(=O)[O-])c(Cl)c2)c1 ZINC001608220669 1351651371 /nfs/dbraw/zinc/65/13/71/1351651371.db2.gz IXLBMHIEMCOTOI-UHFFFAOYSA-N -1 2 337.744 2.106 20 30 EEEDLM N#Cc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)[O-])c2)c(F)c1 ZINC000523528407 270021736 /nfs/dbraw/zinc/02/17/36/270021736.db2.gz ZMDQAHYWZSAUOZ-UHFFFAOYSA-N -1 2 338.291 2.335 20 30 EEEDLM N=C(Nc1ccc([P@](=O)([O-])O)cc1)c1ccc2ccccc2n1 ZINC001171051571 788109480 /nfs/dbraw/zinc/10/94/80/788109480.db2.gz NSCHAHPAPZLTET-UHFFFAOYSA-N -1 2 327.280 2.075 20 30 EEEDLM N=C(Nc1ccc([P@@](=O)([O-])O)cc1)c1ccc2ccccc2n1 ZINC001171051571 788109482 /nfs/dbraw/zinc/10/94/82/788109482.db2.gz NSCHAHPAPZLTET-UHFFFAOYSA-N -1 2 327.280 2.075 20 30 EEEDLM N#CC(C(=O)C1(C(=O)[O-])CCSCC1)c1cnc2ccccc2n1 ZINC001594602217 956144472 /nfs/dbraw/zinc/14/44/72/956144472.db2.gz TVNRTTWBIRWHOL-LLVKDONJSA-N -1 2 341.392 2.404 20 30 EEEDLM C#CCOc1ccccc1NS(=O)(=O)c1cc(C(=O)[O-])oc1C ZINC000775295686 577434364 /nfs/dbraw/zinc/43/43/64/577434364.db2.gz PHPCMZQLXVJDMU-UHFFFAOYSA-N -1 2 335.337 2.099 20 30 EEEDLM N#Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)n1 ZINC001188277043 1279826209 /nfs/dbraw/zinc/82/62/09/1279826209.db2.gz SBLOJXUWNHSUQQ-UHFFFAOYSA-N -1 2 337.744 2.106 20 30 EEEDLM CCCCCCCC(=O)c1ccc(O)c(C(=O)N[C@@H]2CO[N-]C2=O)c1 ZINC001197366117 1284586988 /nfs/dbraw/zinc/58/69/88/1284586988.db2.gz UYDSNKMYXKXTHE-CQSZACIVSA-N -1 2 348.399 2.095 20 30 EEEDLM CSc1[nH]c(=O)c(C(=O)Nc2ccc(O)c(C(=O)[O-])c2)cc1C#N ZINC001594188667 959143627 /nfs/dbraw/zinc/14/36/27/959143627.db2.gz DCYZVVUBIOKWAK-UHFFFAOYSA-N -1 2 345.336 2.037 20 30 EEEDLM N#Cc1ccc(NS(=O)(=O)c2cc(Cl)ccc2C(=O)[O-])nc1 ZINC000739120762 578039735 /nfs/dbraw/zinc/03/97/35/578039735.db2.gz DKFJYRJYRMTELI-UHFFFAOYSA-N -1 2 337.744 2.106 20 30 EEEDLM N#Cc1cc(S(=O)(=O)Nc2cc(C(=O)[O-])ccn2)ccc1Cl ZINC000833070524 600982881 /nfs/dbraw/zinc/98/28/81/600982881.db2.gz KRSSMLZYGZLVQM-UHFFFAOYSA-N -1 2 337.744 2.106 20 30 EEEDLM Nc1nonc1C(=NO)Nc1ccc(-c2ccc(C(=O)[O-])cc2)cc1 ZINC001250012489 1317207950 /nfs/dbraw/zinc/20/79/50/1317207950.db2.gz JRUZYFXSPWINIM-UHFFFAOYSA-N -1 2 339.311 2.265 20 30 EEEDLM N#Cc1c(F)ccc(F)c1NS(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC001260191036 1319820651 /nfs/dbraw/zinc/82/06/51/1319820651.db2.gz SUTXYSAPMXYOGJ-UHFFFAOYSA-N -1 2 338.291 2.335 20 30 EEEDLM Cc1cc(C#N)c(=O)[nH]c1C(=O)Nc1ccc([C@@H]2C[C@H]2C(=O)[O-])cc1 ZINC001600073477 1349965916 /nfs/dbraw/zinc/96/59/16/1349965916.db2.gz OBEDCOIJZFZTPS-UONOGXRCSA-N -1 2 337.335 2.408 20 30 EEEDLM N#Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)[O-])c(F)c2)c(F)c1 ZINC000533629865 270022874 /nfs/dbraw/zinc/02/28/74/270022874.db2.gz YUULMDRLNHISAF-UHFFFAOYSA-N -1 2 338.291 2.335 20 30 EEEDLM N#Cc1ccccc1CSCCNC(=O)c1cccc2[nH]nnc21 ZINC000189605974 464532580 /nfs/dbraw/zinc/53/25/80/464532580.db2.gz DFBSYMRFBKOPOT-UHFFFAOYSA-N -1 2 337.408 2.493 20 30 EEEDLM N#CC(C(=O)CN1CCC[C@@H]1C(=O)[O-])c1nc2ccccc2s1 ZINC000739074425 576094641 /nfs/dbraw/zinc/09/46/41/576094641.db2.gz JCGYHUNDZYDUFB-ZYHUDNBSSA-N -1 2 329.381 2.022 20 30 EEEDLM N#C[C@H](C(=O)CN1CCC[C@@H]1C(=O)[O-])c1nc2ccccc2s1 ZINC000739074425 576094643 /nfs/dbraw/zinc/09/46/43/576094643.db2.gz JCGYHUNDZYDUFB-ZYHUDNBSSA-N -1 2 329.381 2.022 20 30 EEEDLM N#Cc1cccc(NS(=O)(=O)c2cc(C(=O)[O-])c(F)cc2F)c1 ZINC000739133575 578040249 /nfs/dbraw/zinc/04/02/49/578040249.db2.gz KHUTYAAXEVRSSC-UHFFFAOYSA-N -1 2 338.291 2.335 20 30 EEEDLM COc1cc(C#N)ccc1S(=O)(=O)Nc1ccsc1C(=O)[O-] ZINC001610280321 1352199099 /nfs/dbraw/zinc/19/90/99/1352199099.db2.gz YWFHWJCJAHZYIZ-UHFFFAOYSA-N -1 2 338.366 2.127 20 30 EEEDLM N#Cc1ccc(O)c(NS(=O)(=O)CC2(C(=O)[O-])CCCCC2)c1 ZINC001601108715 1350211323 /nfs/dbraw/zinc/21/13/23/1350211323.db2.gz PLCSJNKCNZCGTR-UHFFFAOYSA-N -1 2 338.385 2.041 20 30 EEEDLM COc1cccc(CS(=O)(=O)Nc2cc(C#N)c(F)cc2[O-])c1 ZINC001197385060 1284576312 /nfs/dbraw/zinc/57/63/12/1284576312.db2.gz ACEFMTHWBRJGNL-UHFFFAOYSA-N -1 2 336.344 2.353 20 30 EEEDLM C=C(C)CCC(=O)N(C)C[C@H]1CC[N@@H+]1Cc1cc(=O)[nH]c(C2CC2)n1 ZINC001234614339 1304986085 /nfs/dbraw/zinc/98/60/85/1304986085.db2.gz QCAWKSZEEDAIHO-MRXNPFEDSA-N -1 2 344.459 2.449 20 30 EEEDLM CSc1[nH]c(=O)c(C(=O)Nc2ccc(C(=O)[O-])cc2F)cc1C#N ZINC001594188689 959143846 /nfs/dbraw/zinc/14/38/46/959143846.db2.gz FQBDRUFLGMGMIK-UHFFFAOYSA-N -1 2 347.327 2.470 20 30 EEEDLM N#Cc1c(Cl)cccc1S(=O)(=O)Nc1cc(C(=O)[O-])ccn1 ZINC000739092419 578038134 /nfs/dbraw/zinc/03/81/34/578038134.db2.gz DZJBKGCGNNMZSS-UHFFFAOYSA-N -1 2 337.744 2.106 20 30 EEEDLM C#CCOc1cccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)c1 ZINC000736088773 578180478 /nfs/dbraw/zinc/18/04/78/578180478.db2.gz DCQYSANZQIMLKX-UHFFFAOYSA-N -1 2 349.339 2.337 20 30 EEEDLM Cc1cc(C(=O)Nc2cccc(CC#N)c2)[n-]c2nc(=O)[nH]c(=O)c1-2 ZINC001140935095 1372713416 /nfs/dbraw/zinc/71/34/16/1372713416.db2.gz ARAZACQCZBMKAN-UHFFFAOYSA-N -1 2 335.323 2.063 20 30 EEEDLM Cc1c(F)cc(C(=O)[O-])cc1S(=O)(=O)Nc1cccc(CC#N)n1 ZINC001607533894 1351511893 /nfs/dbraw/zinc/51/18/93/1351511893.db2.gz LWQOJBNLEJZPPX-UHFFFAOYSA-N -1 2 349.343 2.094 20 30 EEEDLM CCNc1ccc(C#N)cc1NS(=O)(=O)c1cc(C(=O)[O-])oc1C ZINC000345684732 161322617 /nfs/dbraw/zinc/32/26/17/161322617.db2.gz STJHJUJJTIAQAS-UHFFFAOYSA-N -1 2 349.368 2.391 20 30 EEEDLM N#Cc1ccc2[nH+]cc(C=CC(=O)c3cccc(-c4nn[nH]n4)c3)n2c1 ZINC000737723487 577179963 /nfs/dbraw/zinc/17/99/63/577179963.db2.gz USRHAAZLXAQNBW-WAYWQWQTSA-N -1 2 341.334 2.282 20 30 EEEDLM Cc1cc[nH]c2nc(C(C#N)C(=O)[C@H]3CCC[C@H](C(=O)[O-])C3)nc1-2 ZINC000832984295 601240767 /nfs/dbraw/zinc/24/07/67/601240767.db2.gz PIXGELBNZCIJEO-SDDRHHMPSA-N -1 2 326.356 2.334 20 30 EEEDLM CSc1nc(O[C@H]2CC[N@@H+](Cc3ccccc3C#N)C2)cc(=O)[nH]1 ZINC001228094852 1302100052 /nfs/dbraw/zinc/10/00/52/1302100052.db2.gz NHSQMLCLLHCFKW-AWEZNQCLSA-N -1 2 342.424 2.429 20 30 EEEDLM [NH2+]=C(Nc1ccc(-c2nn[nH]n2)nc1)c1ccc(C(F)(F)F)cc1 ZINC001163684012 1321191882 /nfs/dbraw/zinc/19/18/82/1321191882.db2.gz MYGSAYIIZGALAB-UHFFFAOYSA-N -1 2 333.277 2.318 20 30 EEEDLM CSc1[nH]c(=O)c(C(=O)Nc2ccc(F)cc2C(=O)[O-])cc1C#N ZINC001599804671 988234769 /nfs/dbraw/zinc/23/47/69/988234769.db2.gz NOYIPARENBAIOO-UHFFFAOYSA-N -1 2 347.327 2.470 20 30 EEEDLM N#C[C@@H](C(=O)Cc1cccc(C(=O)[O-])c1)c1nc(N)c2ccccc2n1 ZINC001608170602 1351639760 /nfs/dbraw/zinc/63/97/60/1351639760.db2.gz TVNOBAQMYWYGAD-AWEZNQCLSA-N -1 2 346.346 2.329 20 30 EEEDLM COc1cc(/C=C\c2nc(C(=O)[O-])ccc2C#N)cc([N+](=O)[O-])c1O ZINC000436627077 467547946 /nfs/dbraw/zinc/54/79/46/467547946.db2.gz MNXMLYASOBLYQS-RQOWECAXSA-N -1 2 341.279 2.444 20 30 EEEDLM N#C[C@H](C(=O)[C@H]1CC[C@H]1C(=O)[O-])c1nc(-c2ccncc2)cs1 ZINC001601047123 1350196992 /nfs/dbraw/zinc/19/69/92/1350196992.db2.gz JOXRPVNRZCXDBS-QJPTWQEYSA-N -1 2 327.365 2.492 20 30 EEEDLM N#C[C@H](C(=O)[C@@H]1CCC[C@@H](C(=O)[O-])C1)c1nc(N)c2ccccc2n1 ZINC001601046094 1350196486 /nfs/dbraw/zinc/19/64/86/1350196486.db2.gz NUDICURUCDFXPO-NQBHXWOUSA-N -1 2 338.367 2.279 20 30 EEEDLM N#Cc1cc(F)cc(F)c1NS(=O)(=O)c1ccccc1C(=O)[O-] ZINC001198783511 1285329380 /nfs/dbraw/zinc/32/93/80/1285329380.db2.gz ZEBSDWGHXORCSB-UHFFFAOYSA-N -1 2 338.291 2.335 20 30 EEEDLM COc1ccc2c(c1)[n-]c(C(=O)Nc1ccc(C#N)cc1O)cc2=O ZINC001154117454 1316962424 /nfs/dbraw/zinc/96/24/24/1316962424.db2.gz BQIOMEDLUWKGAC-UHFFFAOYSA-N -1 2 335.319 2.366 20 30 EEEDLM CCc1c[nH]c(SC=C(O)C(C(=O)[O-])c2nc3ccccc3[nH]2)n1 ZINC000830208839 602313059 /nfs/dbraw/zinc/31/30/59/602313059.db2.gz AEOLRVGBKFXXBO-UHFFFAOYSA-N -1 2 344.396 2.467 20 30 EEEDLM Cn1ncc(NS(=O)(=O)c2cc(Cl)c([O-])c(Cl)c2)c1C#N ZINC001260869496 1319993051 /nfs/dbraw/zinc/99/30/51/1319993051.db2.gz USAWPORLYXBRBC-UHFFFAOYSA-N -1 2 347.183 2.105 20 30 EEEDLM COc1cc(C#N)ccc1C[N@@H+]1Cc2cccc(-c3nn[nH]n3)c2C1 ZINC001579888904 1403791930 /nfs/dbraw/zinc/79/19/30/1403791930.db2.gz VAOCUVOFDAVMNC-UHFFFAOYSA-N -1 2 332.367 2.263 20 30 EEEDLM COc1cc(C#N)ccc1C[N@H+]1Cc2cccc(-c3nn[nH]n3)c2C1 ZINC001579888904 1403791937 /nfs/dbraw/zinc/79/19/37/1403791937.db2.gz VAOCUVOFDAVMNC-UHFFFAOYSA-N -1 2 332.367 2.263 20 30 EEEDLM N#Cc1cnc(NS(=O)(=O)c2cc(Cl)c([O-])c(Cl)c2)cn1 ZINC001260867372 1319992186 /nfs/dbraw/zinc/99/21/86/1319992186.db2.gz VVGKPIYITKBTEI-UHFFFAOYSA-N -1 2 345.167 2.161 20 30 EEEDLM C[NH+](C)Cc1cnc(C=CC(=O)c2ccc(-c3nn[nH]n3)cc2)s1 ZINC001609268790 1351916460 /nfs/dbraw/zinc/91/64/60/1351916460.db2.gz IVNCERWFEDAKPR-BQYQJAHWSA-N -1 2 340.412 2.281 20 30 EEEDLM N#Cc1ccnc(NS(=O)(=O)c2cc(Cl)cc(C(=O)[O-])c2)c1 ZINC001601128370 1350217398 /nfs/dbraw/zinc/21/73/98/1350217398.db2.gz KSJPFYSURJKHSX-UHFFFAOYSA-N -1 2 337.744 2.106 20 30 EEEDLM C[N@@H+]1CCN(C(=O)OC(C)(C)C)C[C@@H]1C/N=C\c1ccccc1O ZINC000496036228 468111642 /nfs/dbraw/zinc/11/16/42/468111642.db2.gz NHXAJIRWGKDFHU-VUQQOUJSSA-N -1 2 333.432 2.362 20 30 EEEDLM N#Cc1c(F)ccc(F)c1NS(=O)(=O)c1ccccc1C(=O)[O-] ZINC001198790287 1285337375 /nfs/dbraw/zinc/33/73/75/1285337375.db2.gz QAJLONHHVUZCSH-UHFFFAOYSA-N -1 2 338.291 2.335 20 30 EEEDLM N#Cc1cnc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)s1 ZINC001601131054 1350217668 /nfs/dbraw/zinc/21/76/68/1350217668.db2.gz YVPVJYOOOJVJRY-UHFFFAOYSA-N -1 2 343.773 2.167 20 30 EEEDLM CO[C@H](C(=O)[O-])C(=O)[C@H](C#N)c1nc(-c2ccc(C)cc2)cs1 ZINC001593900255 955861083 /nfs/dbraw/zinc/86/10/83/955861083.db2.gz DGDDEFLOWHHVLU-FZMZJTMJSA-N -1 2 330.365 2.394 20 30 EEEDLM Cc1cc(C#N)c(=O)[nH]c1C(=O)Nc1nc(C(=O)[O-])c(C(C)C)s1 ZINC001600073650 1349965583 /nfs/dbraw/zinc/96/55/83/1349965583.db2.gz VYWFLEQDMIKUCL-UHFFFAOYSA-N -1 2 346.368 2.498 20 30 EEEDLM CC(C)(C)c1cnc(C(C#N)C(=O)c2cnc(C(=O)[O-])cn2)s1 ZINC001588741751 961175457 /nfs/dbraw/zinc/17/54/57/961175457.db2.gz LTHVXVFVMWPAIF-MRVPVSSYSA-N -1 2 330.369 2.419 20 30 EEEDLM CSc1[nH]c(=O)c(C(=O)Nc2ccc(C(=O)[O-])c(F)c2)cc1C#N ZINC001599804087 988226089 /nfs/dbraw/zinc/22/60/89/988226089.db2.gz DYROTGONYHVJIL-UHFFFAOYSA-N -1 2 347.327 2.470 20 30 EEEDLM COc1cc(C#N)ccc1S(=O)(=O)Nc1sccc1C(=O)[O-] ZINC001607068018 1351406083 /nfs/dbraw/zinc/40/60/83/1351406083.db2.gz OGRWCQKZVGSAGO-UHFFFAOYSA-N -1 2 338.366 2.127 20 30 EEEDLM N#C[C@H](C(=O)[C@@H]1CC[C@H]1C(=O)[O-])c1nc(-c2ccncc2)cs1 ZINC001594601048 956130615 /nfs/dbraw/zinc/13/06/15/956130615.db2.gz JOXRPVNRZCXDBS-IJLUTSLNSA-N -1 2 327.365 2.492 20 30 EEEDLM CCc1nc(NS(=O)(=O)c2ccc(C#N)cc2)sc1C(=O)[O-] ZINC001597685623 988839068 /nfs/dbraw/zinc/83/90/68/988839068.db2.gz VFXQOQAIIVODBV-UHFFFAOYSA-N -1 2 337.382 2.076 20 30 EEEDLM Cc1sc(C(=O)[O-])cc1S(=O)(=O)Nc1cc(C#N)ccc1O ZINC000751216413 577749368 /nfs/dbraw/zinc/74/93/68/577749368.db2.gz HQZXKVUZPSTMFM-UHFFFAOYSA-N -1 2 338.366 2.133 20 30 EEEDLM C=C(Cl)C[N@H+]1CC[C@H](NC(=O)c2c(C)nc(C(C)C)[nH]c2=O)C1 ZINC001015478326 1225309481 /nfs/dbraw/zinc/30/94/81/1225309481.db2.gz WKGRTVDKNSLZMD-LBPRGKRZSA-N -1 2 338.839 2.171 20 30 EEEDLM C=C(C)CCC(=O)N(C)C[C@@H]1CC[N@@H+]1Cc1cc(=O)[nH]c(C2CC2)n1 ZINC001234614337 1304985893 /nfs/dbraw/zinc/98/58/93/1304985893.db2.gz QCAWKSZEEDAIHO-INIZCTEOSA-N -1 2 344.459 2.449 20 30 EEEDLM Cc1ccc(C(=O)[O-])c(O)c1NS(=O)(=O)c1ccccc1C#N ZINC001610486141 1352230724 /nfs/dbraw/zinc/23/07/24/1352230724.db2.gz LHZGCMZRLIIUHV-UHFFFAOYSA-N -1 2 332.337 2.071 20 30 EEEDLM Cc1cc(C(=O)[O-])cc(S(=O)(=O)Nc2ncc(C#N)s2)c1C ZINC000832866851 979051661 /nfs/dbraw/zinc/05/16/61/979051661.db2.gz XJBQWWGDNHNBKO-UHFFFAOYSA-N -1 2 337.382 2.131 20 30 EEEDLM N#Cc1cc(F)cc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)c1 ZINC001260214537 1319834516 /nfs/dbraw/zinc/83/45/16/1319834516.db2.gz FNNAFPQTHDEAPJ-UHFFFAOYSA-N -1 2 338.291 2.335 20 30 EEEDLM Cc1ccc(SC=C(O)C(C(=O)[O-])c2nc3ccccc3[nH]2)nn1 ZINC001600492181 1350065214 /nfs/dbraw/zinc/06/52/14/1350065214.db2.gz ANIXJGVXHSZESR-UHFFFAOYSA-N -1 2 342.380 2.280 20 30 EEEDLM N#C[C@H](C(=O)[C@@H]1CCC[C@H](C(=O)[O-])C1)c1nc(N)c2ccccc2n1 ZINC001601046096 1350196191 /nfs/dbraw/zinc/19/61/91/1350196191.db2.gz NUDICURUCDFXPO-NTZNESFSSA-N -1 2 338.367 2.279 20 30 EEEDLM C=CCCS(=O)(=O)N[C@@H](c1ccc(C(=O)[O-])cc1)C(F)(F)F ZINC000567808215 468214091 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