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-])Cc1ccc(OCCCCOc2ccc(CC(=O)[O-])cc2)cc1 ZINC000002255699 204029950 /nfs/dbraw/zinc/02/99/50/204029950.db2.gz VZGDORCBXYYJNB-UHFFFAOYSA-N -2 0 358.390 3.179 50 0 FGAARL Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)nc2Cl)c(C(=O)[O-])c1 ZINC000058391927 205274158 /nfs/dbraw/zinc/27/41/58/205274158.db2.gz GJZTUURKYRVLAY-UHFFFAOYSA-N -2 0 361.206 3.196 50 0 FGAARL O=C1c2ccccc2C(=O)c2c(OP(=O)([O-])[O-])ccc3cccc1c32 ZINC000006243348 493956728 /nfs/dbraw/zinc/95/67/28/493956728.db2.gz SBJYRGDYUBGPSV-UHFFFAOYSA-N -2 0 354.254 3.087 50 0 FGAARL CCN(CC)c1ccc([N-]S(=O)(=O)c2cccs2)cc1C(=O)[O-] ZINC000032962202 494032597 /nfs/dbraw/zinc/03/25/97/494032597.db2.gz ZKPHPLYIGPECTQ-UHFFFAOYSA-N -2 0 354.453 3.093 50 0 FGAARL Cc1[n-]n(-c2ccccc2)c(=O)c1Cc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000017780936 494416582 /nfs/dbraw/zinc/41/65/82/494416582.db2.gz GSGQPWUAVWEUIW-KDURUIRLSA-N -2 0 360.417 3.454 50 0 FGAARL CCCCOP(=O)([O-])CP(=O)([O-])C[P@](=O)([O-])OCCCC ZINC000004833922 204168361 /nfs/dbraw/zinc/16/83/61/204168361.db2.gz PZCGBFMMXTXCEG-UHFFFAOYSA-N -3 0 366.224 3.176 50 0 FGAARL COc1cc2ccc(C)nc2c([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)c1 ZINC000006088305 204237089 /nfs/dbraw/zinc/23/70/89/204237089.db2.gz MFOAIOKYYWRALA-UHFFFAOYSA-N -2 0 372.402 3.051 50 0 FGAARL Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2cccc3cccnc32)c1C ZINC000007709482 206245276 /nfs/dbraw/zinc/24/52/76/206245276.db2.gz SCWUUKBBTAYMDP-UHFFFAOYSA-N -2 0 356.403 3.351 50 0 FGAARL COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cc(Cl)ccc1C ZINC000012985540 206298619 /nfs/dbraw/zinc/29/86/19/206298619.db2.gz SEFFTTPRWXZXBK-UHFFFAOYSA-N -2 0 355.799 3.156 50 0 FGAARL O=C([O-])c1cccc(S(=O)(=O)[N-]c2nc3ccc(Cl)cc3s2)c1 ZINC000028248351 493781780 /nfs/dbraw/zinc/78/17/80/493781780.db2.gz BWUANBQONLBIMT-UHFFFAOYSA-N -2 0 368.823 3.449 50 0 FGAARL CCOc1c(Cl)cccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000071824025 494103926 /nfs/dbraw/zinc/10/39/26/494103926.db2.gz RKVDSTQKCYDHAA-UHFFFAOYSA-N -2 0 361.828 3.299 50 0 FGAARL CC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1 ZINC000013341416 494285507 /nfs/dbraw/zinc/28/55/07/494285507.db2.gz NNRVHTRLMGXWIP-UHFFFAOYSA-N -2 0 353.783 3.042 50 0 FGAARL CCc1nc(C)c([N-]S(=O)(=O)c2ccc(C)c(C(=O)[O-])c2C)s1 ZINC000489024404 502863759 /nfs/dbraw/zinc/86/37/59/502863759.db2.gz SHXDRGXRNRLSGT-UHFFFAOYSA-N -2 0 354.453 3.130 50 0 FGAARL CC(c1c([O-])c2ccccc2oc1=O)c1c([O-])c2ccccc2oc1=O ZINC000002471059 204041172 /nfs/dbraw/zinc/04/11/72/204041172.db2.gz CPDOMNNHJSTWKL-UHFFFAOYSA-N -2 0 350.326 3.462 50 0 FGAARL CCOc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1 ZINC000008714991 204339906 /nfs/dbraw/zinc/33/99/06/204339906.db2.gz WCUOZKNUGXCRAW-UHFFFAOYSA-N -2 0 355.799 3.238 50 0 FGAARL O=C([O-])c1coc(N2CCC[C@](C/C=C/c3ccccc3)(C(=O)[O-])C2)n1 ZINC000071747417 205437088 /nfs/dbraw/zinc/43/70/88/205437088.db2.gz DGAGTLYERIVNOP-AMGQUURNSA-N -2 0 356.378 3.148 50 0 FGAARL COc1cc(Cl)c(C)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])oc1C ZINC000170617147 206131745 /nfs/dbraw/zinc/13/17/45/206131745.db2.gz IKXKBSAFUORWBN-UHFFFAOYSA-N -2 0 359.787 3.057 50 0 FGAARL O=C([O-])c1cc(NC(=O)c2ccc(Br)cc2)cc(C(=O)[O-])c1 ZINC000004699542 206237558 /nfs/dbraw/zinc/23/75/58/206237558.db2.gz OPWQEBZHWRCTPB-UHFFFAOYSA-N -2 0 364.151 3.098 50 0 FGAARL O=C([O-])/C=C/c1ccc(S(=O)(=O)[N-]c2cccc3cccnc32)cc1 ZINC000012552013 206293564 /nfs/dbraw/zinc/29/35/64/206293564.db2.gz PCXRKCGPMWUXBE-DHZHZOJOSA-N -2 0 354.387 3.133 50 0 FGAARL Cc1ccc(S(=O)(=O)[N-]c2ccc(OC(F)F)c(C(=O)[O-])c2)s1 ZINC000072273513 494147552 /nfs/dbraw/zinc/14/75/52/494147552.db2.gz IDXUFKABOLIUBC-UHFFFAOYSA-N -2 0 363.363 3.157 50 0 FGAARL O=C([O-])c1cccc(S(=O)(=O)[N-]c2cccnc2Oc2ccccc2)c1 ZINC000047211869 570882738 /nfs/dbraw/zinc/88/27/38/570882738.db2.gz SCVJZAGRYZVPOF-UHFFFAOYSA-N -2 0 370.386 3.373 50 0 FGAARL O=C([O-])c1csc(S(=O)(=O)[N-]c2ccc(Br)cc2)c1 ZINC000012508087 204470129 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O=C([O-])c1ccc([N-]S(=O)(=O)c2ccccc2OC(F)(F)F)cc1 ZINC000024976219 206413597 /nfs/dbraw/zinc/41/35/97/206413597.db2.gz ODRRDMMYPQHAEL-UHFFFAOYSA-N -2 0 361.297 3.084 50 0 FGAARL CC(C)(C(=O)[O-])c1ccc(NS(=O)(=O)c2cccc(Cl)c2[O-])cc1 ZINC000563498328 568278196 /nfs/dbraw/zinc/27/81/96/568278196.db2.gz NJEALGYLCHRDNC-UHFFFAOYSA-N -2 0 369.826 3.209 50 0 FGAARL C[C@@H](Cc1ccc([N-]S(=O)(=O)c2cnc(C3CC3)s2)cc1)C(=O)[O-] ZINC000585098041 571320447 /nfs/dbraw/zinc/32/04/47/571320447.db2.gz IHXMNGHIEJKLQA-JTQLQIEISA-N -2 0 366.464 3.085 50 0 FGAARL O=C(Oc1ccccc1P(=O)([O-])[O-])c1ccc(-c2ccccc2)cc1 ZINC000009341887 204364103 /nfs/dbraw/zinc/36/41/03/204364103.db2.gz SLZROQJOMBNPNI-UHFFFAOYSA-N -2 0 354.298 3.376 50 0 FGAARL CCOc1cc(Cl)ccc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1 ZINC000041091826 205087978 /nfs/dbraw/zinc/08/79/78/205087978.db2.gz CHLPXWYCSJNOOV-UHFFFAOYSA-N -2 0 355.799 3.238 50 0 FGAARL Cc1cc(S(=O)(=O)[N-]c2ccccc2OC(C)C)sc1C(=O)[O-] ZINC000042791593 206007039 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0 FGAARL O=C([O-])c1ccccc1SCC(=O)Nc1ccc(Cl)c(C(=O)[O-])c1 ZINC000004769867 207046293 /nfs/dbraw/zinc/04/62/93/207046293.db2.gz FAXZAILHOFBGRE-UHFFFAOYSA-N -2 0 365.794 3.467 50 0 FGAARL COc1cc(C)c(Cl)cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1 ZINC000032601592 208031026 /nfs/dbraw/zinc/03/10/26/208031026.db2.gz DMUGBBUWVFUKMT-UHFFFAOYSA-N -2 0 355.799 3.156 50 0 FGAARL O=C([O-])Cc1ccc([N-]S(=O)(=O)c2cccc(Cl)c2Cl)cc1 ZINC000023762292 494582021 /nfs/dbraw/zinc/58/20/21/494582021.db2.gz JLVRLDMDEXSGDJ-UHFFFAOYSA-N -2 0 360.218 3.421 50 0 FGAARL O=C([O-])c1cccc(Nc2nccc(Nc3ccccc3C(=O)[O-])n2)c1 ZINC000005446802 219680445 /nfs/dbraw/zinc/68/04/45/219680445.db2.gz CAOQBIMLYDDYEQ-UHFFFAOYSA-N -2 0 350.334 3.360 50 0 FGAARL O=C([O-])c1ccc(C(=O)Nc2ccccc2Br)c(C(=O)[O-])c1 ZINC000005023761 207072052 /nfs/dbraw/zinc/07/20/52/207072052.db2.gz PQYVOLFCOOMUOP-UHFFFAOYSA-N -2 0 364.151 3.098 50 0 FGAARL O=C([O-])c1csc(S(=O)(=O)[N-]c2ccccc2OC(F)(F)F)c1 ZINC000029188191 493824442 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COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Cl)cc1C ZINC000013358620 494286650 /nfs/dbraw/zinc/28/66/50/494286650.db2.gz UCMVFBQPUSERIV-UHFFFAOYSA-N -2 0 355.799 3.156 50 0 FGAARL COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(/C=C/C(=O)[O-])cc1 ZINC000013345484 494286690 /nfs/dbraw/zinc/28/66/90/494286690.db2.gz UZDJEUJRBQUIGZ-RUDMXATFSA-N -2 0 367.810 3.247 50 0 FGAARL C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000004808580 209500246 /nfs/dbraw/zinc/50/02/46/209500246.db2.gz RHKXZNPXODPADG-SECBINFHSA-N -2 0 363.753 3.142 50 0 FGAARL Cc1ccc(-n2c(=O)c3[n-][nH]n(-c4ccc(F)cc4)c=3c2=O)cc1Cl ZINC000101260314 209223194 /nfs/dbraw/zinc/22/31/94/209223194.db2.gz SKRLZYFQXOUMLB-CABCVRRESA-N -2 0 358.760 3.285 50 0 FGAARL CCOc1ccccc1-c1noc(-c2c([O-])[n-]c3cc(F)ccc3c2=O)n1 ZINC000096398057 209152950 /nfs/dbraw/zinc/15/29/50/209152950.db2.gz WQCARIPWEXCHTP-UHFFFAOYSA-N -2 0 367.336 3.489 50 0 FGAARL Cc1cc(C)cc(-n2c(=O)c3[n-][nH]n(-c4ccc(Cl)cc4)c=3c2=O)c1 ZINC000101260737 209222781 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JDJCWTMAUWZTOM-KOWPAETKSA-N -2 0 366.454 3.228 50 0 FGAARL CCOc1cc(F)ccc1[N-]S(=O)(=O)c1cc(C)c(C(=O)[O-])s1 ZINC000042795660 209265558 /nfs/dbraw/zinc/26/55/58/209265558.db2.gz JHKNGTYJGTZVIB-UHFFFAOYSA-N -2 0 359.400 3.093 50 0 FGAARL O=c1c2[n-][nH]n(-c3ccc(Cl)cc3)c=2c(=O)n1-c1ccc2c(c1)CCC2 ZINC000101262544 209222711 /nfs/dbraw/zinc/22/27/11/209222711.db2.gz BQTUJOWSIKHHNV-IRXDYDNUSA-N -2 0 366.808 3.327 50 0 FGAARL COc1cc(C)c(Cl)cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-] ZINC000008714572 207242896 /nfs/dbraw/zinc/24/28/96/207242896.db2.gz UOLDJHCCHHRPNO-UHFFFAOYSA-N -2 0 355.799 3.156 50 0 FGAARL O=C([O-])c1ccccc1Nc1ccnc(Nc2ccccc2C(=O)[O-])n1 ZINC000002279430 493804679 /nfs/dbraw/zinc/80/46/79/493804679.db2.gz JRXBMCCODQDYEB-UHFFFAOYSA-N -2 0 350.334 3.360 50 0 FGAARL COc1ccc(/C=C/C(=O)[O-])cc1S(=O)(=O)[N-]c1cccc(Cl)c1 ZINC000013367077 494286546 /nfs/dbraw/zinc/28/65/46/494286546.db2.gz UFEHXCNMPHUDBF-SOFGYWHQSA-N -2 0 367.810 3.247 50 0 FGAARL 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