smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])C(=O)N(c1cccc(C(F)(F)F)c1)c1ccccc1C(=O)[O-] ZINC000034030088 204975391 /nfs/dbraw/zinc/97/53/91/204975391.db2.gz GRYJAIYKWWIJBG-UHFFFAOYSA-N -2 0 353.252 3.153 10 0 FGAERL O=C([O-])c1nc2c(nc1C(=O)[O-])-c1ccc(Br)c3cccc-2c13 ZINC000072236469 205502857 /nfs/dbraw/zinc/50/28/57/205502857.db2.gz XYFMWNHEEQWOHF-UHFFFAOYSA-N -2 0 371.146 3.436 10 0 FGAERL CCc1cc2c(cc1[O-])oc(C(=O)[O-])c(-c1ccc3c(c1)OCO3)c2=O ZINC000003071576 204077016 /nfs/dbraw/zinc/07/70/16/204077016.db2.gz MWMSCGMRPOIBHX-UHFFFAOYSA-N -2 0 354.314 3.155 10 0 FGAERL O=C([O-])CSc1nc(Nc2ccc(C(=O)[O-])cc2)nc2ccccc21 ZINC000096195642 700458900 /nfs/dbraw/zinc/45/89/00/700458900.db2.gz NDDKRPUIGCAVGL-UHFFFAOYSA-N -2 0 355.375 3.248 10 0 FGAERL CCCCCCCCCCCC[C@H](C(=O)[O-])[C@H](C(=O)[O-])S(=O)(=O)[O-] ZINC000145536399 495556660 /nfs/dbraw/zinc/55/66/60/495556660.db2.gz VGIQIGKDANSZJA-UONOGXRCSA-N -3 0 366.476 3.339 10 0 FGAERL O=C([O-])c1ccc(Br)cc1[N-]S(=O)(=O)c1cccs1 ZINC000037742533 205030832 /nfs/dbraw/zinc/03/08/32/205030832.db2.gz GJDRIOYGOVILLQ-UHFFFAOYSA-N -2 0 362.226 3.010 10 0 FGAERL O=C([O-])C[C@@](O)(CSCCCCCCc1cccc(Cl)c1)C(=O)[O-] ZINC000013758123 494295068 /nfs/dbraw/zinc/29/50/68/494295068.db2.gz VNHFSRKVNYVZQK-QGZVFWFLSA-N -2 0 374.886 3.467 10 0 FGAERL O=C([O-])c1ccc2c(=O)n(CCc3c[nH]c4ccccc34)c(=S)[n-]c2c1 ZINC000002969807 204071674 /nfs/dbraw/zinc/07/16/74/204071674.db2.gz RUBZIJNWAAZEDN-UHFFFAOYSA-N -2 0 365.414 3.481 10 0 FGAERL Cc1ccc(-c2csc3ncnc(N[C@@H](CC(=O)[O-])C(=O)[O-])c23)c(C)c1 ZINC000096544791 205877354 /nfs/dbraw/zinc/87/73/54/205877354.db2.gz ALEQIRLXXSVQNA-ZDUSSCGKSA-N -2 0 371.418 3.315 10 0 FGAERL O=C([O-])c1cc2cc(NC(=O)c3ccc4[nH]c(C(=O)[O-])cc4c3)ccc2[nH]1 ZINC000141685457 206136319 /nfs/dbraw/zinc/13/63/19/206136319.db2.gz SHGXCPWOVQDGPW-UHFFFAOYSA-N -2 0 363.329 3.298 10 0 FGAERL O=C([O-])C[C@@](O)(CSCCCCCCc1ccc(Cl)cc1)C(=O)[O-] ZINC000013758129 494295965 /nfs/dbraw/zinc/29/59/65/494295965.db2.gz ISBUGRLVEGVIRZ-QGZVFWFLSA-N -2 0 374.886 3.467 10 0 FGAERL COc1ccc(/C=C(C(=O)[O-])\C(=C/c2ccc(OC)cc2)C(=O)[O-])cc1 ZINC000038230742 208200678 /nfs/dbraw/zinc/20/06/78/208200678.db2.gz FPUGPEJOUAEFPO-JYFOCSDGSA-N -2 0 354.358 3.340 10 0 FGAERL COc1ccc(-c2c(C(=O)[O-])nc3ccccc3c2C(=O)[O-])cc1OC ZINC000008493919 494093419 /nfs/dbraw/zinc/09/34/19/494093419.db2.gz XMKWSVZDKIJWED-UHFFFAOYSA-N -2 0 353.330 3.315 10 0 FGAERL O=C([O-])C[C@](O)(CSCCCCCCc1cccc(Cl)c1)C(=O)[O-] ZINC000013758126 494295059 /nfs/dbraw/zinc/29/50/59/494295059.db2.gz VNHFSRKVNYVZQK-KRWDZBQOSA-N -2 0 374.886 3.467 10 0 FGAERL CCCCCCCCCCCCOS(=O)(=O)[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000100311565 495064768 /nfs/dbraw/zinc/06/47/68/495064768.db2.gz IBPFPLUJEYCCSV-AWEZNQCLSA-N -2 0 366.476 3.182 10 0 FGAERL O=C([O-])c1ccc(Br)cc1[N-]S(=O)(=O)c1ccsc1 ZINC000560418134 505077693 /nfs/dbraw/zinc/07/76/93/505077693.db2.gz GIDKBHHHVWCMPS-UHFFFAOYSA-N -2 0 362.226 3.010 10 0 FGAERL Cc1ccc(-c2csc3nc(C)nc(N[C@@H](CC(=O)[O-])C(=O)[O-])c23)cc1 ZINC000096544803 209154605 /nfs/dbraw/zinc/15/46/05/209154605.db2.gz JNSSMKDATHOSDO-ZDUSSCGKSA-N -2 0 371.418 3.315 10 0 FGAERL O=C([O-])C[C@](O)(CSCCCCCCc1ccc(Cl)cc1)C(=O)[O-] ZINC000013758132 494295908 /nfs/dbraw/zinc/29/59/08/494295908.db2.gz ISBUGRLVEGVIRZ-KRWDZBQOSA-N -2 0 374.886 3.467 10 0 FGAERL CC(C)Oc1ccc(Cn2c(=O)c3ccc(C(=O)[O-])cc3[n-]c2=S)cc1 ZINC000100091140 209209442 /nfs/dbraw/zinc/20/94/42/209209442.db2.gz JPXJEKCDXXZPPP-UHFFFAOYSA-N -2 0 370.430 3.219 10 0 FGAERL O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3C(=O)[O-])n2)cc1 ZINC000000075475 560177161 /nfs/dbraw/zinc/17/71/61/560177161.db2.gz UIAQHDUGAOFVJM-UHFFFAOYSA-N -2 0 350.334 3.360 10 0 in-vitro FGAERL COc1ccc(-c2ccc(C(=O)[O-])o2)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000226353090 497082808 /nfs/dbraw/zinc/08/28/08/497082808.db2.gz HISFXVIQWSMKPA-UHFFFAOYSA-N -2 0 373.386 3.454 10 0 FGAERL Cc1sc2ncnc(N[C@@H](CC(=O)[O-])C(=O)[O-])c2c1-c1ccc(C)cc1 ZINC000096544762 222123949 /nfs/dbraw/zinc/12/39/49/222123949.db2.gz XCYWOZZLUBLPCA-LBPRGKRZSA-N -2 0 371.418 3.315 10 0 FGAERL O=C([O-])c1ccc2c(=O)n(CCc3ccc(Cl)cc3)c(=S)[n-]c2c1 ZINC000070460407 221332600 /nfs/dbraw/zinc/33/26/00/221332600.db2.gz ABSOZAPRIATSLD-UHFFFAOYSA-N -2 0 360.822 3.280 10 0 FGAERL COC(=O)c1ccc(NC(=O)c2c([O-])c(Cl)cc(Cl)c2[O-])cc1 ZINC000034281596 494065173 /nfs/dbraw/zinc/06/51/73/494065173.db2.gz ILECMBRLIJZSPK-UHFFFAOYSA-N -2 0 356.161 3.444 10 0 FGAERL O=C(NN=Cc1cc(Cl)cc(Cl)c1[O-])c1ccccc1[N+](=O)[O-] ZINC000254840377 497351293 /nfs/dbraw/zinc/35/12/93/497351293.db2.gz AOHRPTVZGQDJDQ-UHFFFAOYSA-N -2 0 354.149 3.371 10 0 FGAERL O=C([O-])c1ccc2c(=O)n(Cc3ccc(F)cc3Cl)c(=S)[n-]c2c1 ZINC000070460390 221332940 /nfs/dbraw/zinc/33/29/40/221332940.db2.gz ANOSYIGSDSPNGQ-UHFFFAOYSA-N -2 0 364.785 3.224 10 0 FGAERL Cc1nc(C=Cc2ccc(OC(F)F)c(F)c2)[nH]c(=O)c1CCC(=O)[O-] ZINC000443455252 500727219 /nfs/dbraw/zinc/72/72/19/500727219.db2.gz QVBJZLMPZSNOTI-UTCJRWHESA-N -2 0 368.311 3.419 10 0 FGAERL Cc1cc([O-])c(C(c2cccc(Cl)c2)c2c([O-])cc(C)oc2=O)c(=O)o1 ZINC000101430813 222273926 /nfs/dbraw/zinc/27/39/26/222273926.db2.gz MNBBEAPUHNLISF-UHFFFAOYSA-N -2 0 374.776 3.455 10 0 FGAERL Cc1sc2nc(C)nc(N[C@@H](CC(=O)[O-])C(=O)[O-])c2c1-c1ccccc1 ZINC000096544795 222123806 /nfs/dbraw/zinc/12/38/06/222123806.db2.gz SZNIYPXCNAASKH-LBPRGKRZSA-N -2 0 371.418 3.315 10 0 FGAERL O=C([O-])c1cccc(Nc2ccc3c(O)cc(S(=O)(=O)[O-])cc3c2)c1 ZINC000148125812 495580385 /nfs/dbraw/zinc/58/03/85/495580385.db2.gz XZZXSKLLOHOYFK-UHFFFAOYSA-N -2 0 359.359 3.234 10 0 FGAERL COc1ccc([C@H](C)n2c(=O)c3ccc(C(=O)[O-])cc3[n-]c2=S)cc1 ZINC000070460439 221332570 /nfs/dbraw/zinc/33/25/70/221332570.db2.gz DIMPXCRBPVEUTH-JTQLQIEISA-N -2 0 356.403 3.001 10 0 FGAERL O=C([O-])c1cc(Br)ccc1[N-]S(=O)(=O)c1cccs1 ZINC000013342853 494285143 /nfs/dbraw/zinc/28/51/43/494285143.db2.gz ZIHIQDVRKXRNRS-UHFFFAOYSA-N -2 0 362.226 3.010 10 0 FGAERL COc1ccc([C@@H](C)n2c(=O)c3ccc(C(=O)[O-])cc3[n-]c2=S)cc1 ZINC000070460440 494044884 /nfs/dbraw/zinc/04/48/84/494044884.db2.gz DIMPXCRBPVEUTH-SNVBAGLBSA-N -2 0 356.403 3.001 10 0 FGAERL O=C([O-])CC1(CC(=O)[O-])CC(c2cccc(OCc3ccccc3)c2)=NO1 ZINC000584636551 507434351 /nfs/dbraw/zinc/43/43/51/507434351.db2.gz HNYOCECAMOJWQR-UHFFFAOYSA-N -2 0 369.373 3.078 10 0 FGAERL Cc1ccc(CCCCCCSC[C@@](O)(CC(=O)[O-])C(=O)[O-])c(C)c1 ZINC000013758316 494295385 /nfs/dbraw/zinc/29/53/85/494295385.db2.gz VMBSPNUADFUOJZ-IBGZPJMESA-N -2 0 368.495 3.430 10 0 FGAERL O=C([O-])c1cc(NC(=O)c2ccc(C(F)(F)F)cc2)cc(C(=O)[O-])c1 ZINC000013169122 206300817 /nfs/dbraw/zinc/30/08/17/206300817.db2.gz WZZNOOAMWCVHJQ-UHFFFAOYSA-N -2 0 353.252 3.354 10 0 FGAERL Cc1cc(S(=O)(=O)[N-]c2cc(Cl)cnc2C(=O)[O-])ccc1Cl ZINC000113533295 495310248 /nfs/dbraw/zinc/31/02/48/495310248.db2.gz FUBNXMZIZSTTBG-UHFFFAOYSA-N -2 0 361.206 3.196 10 0 FGAERL C[C@]12CC[C@@H]3c4ccc(OP(=O)([O-])[O-])cc4CC[C@H]3[C@@H]1CC[C@@H]2O ZINC000004683865 560199570 /nfs/dbraw/zinc/19/95/70/560199570.db2.gz HRGSZQQJTWZVHP-ZBRFXRBCSA-N -2 0 352.367 3.375 10 0 in-vitro FGAERL CC(C)(CO)CCCCC(CCCCC(C)(C)CO)(C(=O)[O-])C(=O)[O-] ZINC000038224499 494112289 /nfs/dbraw/zinc/11/22/89/494112289.db2.gz DXKAWUJCHOYLGK-UHFFFAOYSA-N -2 0 360.491 3.300 10 0 FGAERL Cc1ccc(CCCCCCSC[C@](O)(CC(=O)[O-])C(=O)[O-])c(C)c1 ZINC000013758318 494295410 /nfs/dbraw/zinc/29/54/10/494295410.db2.gz VMBSPNUADFUOJZ-LJQANCHMSA-N -2 0 368.495 3.430 10 0 FGAERL O=C([O-])C(=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(=O)[O-] ZINC000584654129 507435910 /nfs/dbraw/zinc/43/59/10/507435910.db2.gz QBXSBXPZFIZYNW-UHFFFAOYSA-N -2 0 352.321 3.231 10 0 FGAERL O=C([O-])CSc1nc(Nc2cccc(C(=O)[O-])c2)nc2ccccc21 ZINC000096195639 700458998 /nfs/dbraw/zinc/45/89/98/700458998.db2.gz GKJGHFXWLXCLJN-UHFFFAOYSA-N -2 0 355.375 3.248 10 0 FGAERL O=C([O-])c1sccc1[N-]S(=O)(=O)c1sccc1Br ZINC000042524301 208292980 /nfs/dbraw/zinc/29/29/80/208292980.db2.gz VVOBFXALQHSUHQ-UHFFFAOYSA-N -2 0 368.255 3.071 10 0 FGAERL COc1cc(OC)c(C(=O)[O-])cc1Oc1cc(C)c(OC)c(C(=O)[O-])c1 ZINC000036441218 494092201 /nfs/dbraw/zinc/09/22/01/494092201.db2.gz GLVLUOWTBQMLJJ-UHFFFAOYSA-N -2 0 362.334 3.210 10 0 FGAERL Cc1ccc(-c2csc3nc(C)nc(N[C@H](CC(=O)[O-])C(=O)[O-])c23)cc1 ZINC000096544804 209154994 /nfs/dbraw/zinc/15/49/94/209154994.db2.gz JNSSMKDATHOSDO-CYBMUJFWSA-N -2 0 371.418 3.315 10 0 FGAERL O=C([O-])C[C@](O)(CSCCCCCCc1ccccc1Cl)C(=O)[O-] ZINC000013758122 494295344 /nfs/dbraw/zinc/29/53/44/494295344.db2.gz HPQPNKDAUARSOP-KRWDZBQOSA-N -2 0 374.886 3.467 10 0 FGAERL CCCCCCCCCCCC[C@@H](C(=O)[O-])[C@H](C(=O)[O-])S(=O)(=O)[O-] ZINC000145536620 495556221 /nfs/dbraw/zinc/55/62/21/495556221.db2.gz VGIQIGKDANSZJA-ZIAGYGMSSA-N -3 0 366.476 3.339 10 0 FGAERL CCCCCCCCCCCC[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])S(=O)(=O)[O-] ZINC000145536191 495556168 /nfs/dbraw/zinc/55/61/68/495556168.db2.gz VGIQIGKDANSZJA-KGLIPLIRSA-N -3 0 366.476 3.339 10 0 FGAERL CCCCCCCCCCCCOS(=O)(=O)[C@H](CC(=O)[O-])C(=O)[O-] ZINC000100311566 495064845 /nfs/dbraw/zinc/06/48/45/495064845.db2.gz IBPFPLUJEYCCSV-CQSZACIVSA-N -2 0 366.476 3.182 10 0 FGAERL O=C([O-])C[C@@](O)(CSCCCCCCc1ccccc1Cl)C(=O)[O-] ZINC000013758120 211058484 /nfs/dbraw/zinc/05/84/84/211058484.db2.gz HPQPNKDAUARSOP-QGZVFWFLSA-N -2 0 374.886 3.467 10 0 FGAERL Cc1ccc(-c2csc3ncnc(N[C@H](CC(=O)[O-])C(=O)[O-])c23)c(C)c1 ZINC000096544792 222124290 /nfs/dbraw/zinc/12/42/90/222124290.db2.gz ALEQIRLXXSVQNA-CYBMUJFWSA-N -2 0 371.418 3.315 10 0 FGAERL Cc1cc([O-])c(C(c2ccccc2Cl)c2c([O-])cc(C)oc2=O)c(=O)o1 ZINC000101430805 222274174 /nfs/dbraw/zinc/27/41/74/222274174.db2.gz OPSNYBYVKIIIGD-UHFFFAOYSA-N -2 0 374.776 3.455 10 0 FGAERL O=C([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc3cnccc3c2)c1 ZINC000103782108 222344331 /nfs/dbraw/zinc/34/43/31/222344331.db2.gz RFHVJTCCUYVZJM-UHFFFAOYSA-N -2 0 362.794 3.387 10 0 FGAERL O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc3cc(C(=O)[O-])ccc3c1)C2=O ZINC000058863676 212014325 /nfs/dbraw/zinc/01/43/25/212014325.db2.gz MCZXABXCPXJILT-UHFFFAOYSA-N -2 0 361.309 3.037 10 0 FGAERL O=C([O-])c1ccc(OCCCOc2ccc3c([O-])cc(=O)oc3c2)cc1 ZINC000584598498 507429897 /nfs/dbraw/zinc/42/98/97/507429897.db2.gz QAAATEGXEAGZHE-UHFFFAOYSA-N -2 0 356.330 3.045 10 0 FGAERL O=C([O-])c1ccc([N-]S(=O)(=O)c2sccc2Br)s1 ZINC000042524317 220940453 /nfs/dbraw/zinc/94/04/53/220940453.db2.gz LXNHTYCBSQXMRX-UHFFFAOYSA-N -2 0 368.255 3.071 10 0 FGAERL Cc1sc2ncnc(N[C@H](CC(=O)[O-])C(=O)[O-])c2c1-c1ccc(C)cc1 ZINC000096544763 222123945 /nfs/dbraw/zinc/12/39/45/222123945.db2.gz XCYWOZZLUBLPCA-GFCCVEGCSA-N -2 0 371.418 3.315 10 0 FGAERL CCCCCCCCCCCC[C@H](C(=O)[O-])[C@@H](C(=O)[O-])S(=O)(=O)[O-] ZINC000145535987 495556208 /nfs/dbraw/zinc/55/62/08/495556208.db2.gz VGIQIGKDANSZJA-KBPBESRZSA-N -3 0 366.476 3.339 10 0 FGAERL COc1ccc(-c2ccc(C(=O)[O-])o2)c([N-]S(=O)(=O)c2ccccc2)c1 ZINC000226353489 497083067 /nfs/dbraw/zinc/08/30/67/497083067.db2.gz HFOJBEIDUYOAIR-UHFFFAOYSA-N -2 0 373.386 3.454 10 0 FGAERL O=C([O-])c1ccc(Br)cc1[N-]S(=O)(=O)c1ccccc1F ZINC000037742540 494107925 /nfs/dbraw/zinc/10/79/25/494107925.db2.gz IQCLLAVZTFYZQO-UHFFFAOYSA-N -2 0 374.187 3.087 10 0 FGAERL O=C([O-])c1cc(Br)ccc1[N-]S(=O)(=O)c1ccccc1F ZINC000013342889 494285229 /nfs/dbraw/zinc/28/52/29/494285229.db2.gz OVPIDGFYLSVDBM-UHFFFAOYSA-N -2 0 374.187 3.087 10 0 FGAERL O=C([O-])c1sccc1S(=O)(=O)[N-]c1ccc(Br)cc1 ZINC000003881290 560191229 /nfs/dbraw/zinc/19/12/29/560191229.db2.gz UKMPKMIQBZYUDD-UHFFFAOYSA-N -2 0 362.226 3.010 10 0 in-vitro FGAERL O=C([O-])c1cc(Br)ccc1[N-]S(=O)(=O)c1ccsc1 ZINC000560418400 505078186 /nfs/dbraw/zinc/07/81/86/505078186.db2.gz SIZWREQNKXYOSY-UHFFFAOYSA-N -2 0 362.226 3.010 10 0 FGAERL O=C([O-])c1cc(C(=O)[O-])cc(-c2cc(C(=O)[O-])cc(C(F)(F)F)c2)c1 ZINC000065354901 221201540 /nfs/dbraw/zinc/20/15/40/221201540.db2.gz WMKDVTLSPZYIOX-UHFFFAOYSA-N -3 0 354.236 3.467 10 0 FGAERL