smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)c1ccc([C@@]2(C(=O)[O-])C[C@@H]2C(=O)[O-])cc1 ZINC000258844409 349518743 /nfs/dbraw/zinc/51/87/43/349518743.db2.gz QAMSFLLPQXMBML-RISCZKNCSA-N -2 0 248.278 2.237 10 0 BEAERL Cc1ccc(C([O-])=CC(=O)CCC(=O)[O-])cc1 ZINC000034305690 178371302 /nfs/dbraw/zinc/37/13/02/178371302.db2.gz SMJXPAZNGZSPNV-UHFFFAOYSA-N -2 0 234.251 2.002 10 0 BEAERL C[C@H]1C(C(=O)[O-])=CC=C[C@]1(C(=O)[O-])C(C)(C)C ZINC000214078240 349598169 /nfs/dbraw/zinc/59/81/69/349598169.db2.gz DTWJJTFPEGOEPD-SDBXPKJASA-N -2 0 238.283 2.320 10 0 BEAERL Cc1c(O)c(Br)ccc1C(=O)[O-] ZINC000060193117 342943433 /nfs/dbraw/zinc/94/34/33/342943433.db2.gz ZNXBWRATNRIIRR-UHFFFAOYSA-N -2 0 231.045 2.161 10 0 BEAERL O=C([O-])c1ccc([S-])c2ncccc12 ZINC000034402498 343269836 /nfs/dbraw/zinc/26/98/36/343269836.db2.gz KAFIIQGRTVVGDC-UHFFFAOYSA-N -2 0 205.238 2.222 10 0 BEAERL 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Cc1cc(/C(Cl)=N/[O-])ccc1C(=O)[O-] ZINC000144659971 345923493 /nfs/dbraw/zinc/92/34/93/345923493.db2.gz TUGGMGZOWOBMLD-FLIBITNWSA-N -2 0 213.620 2.068 10 0 BEAERL O=C([O-])c1cccc([C@@H]2CCCN2C(=O)[O-])c1 ZINC000616607075 350799957 /nfs/dbraw/zinc/79/99/57/350799957.db2.gz IWPRBKDRCSMTGJ-JTQLQIEISA-N -2 0 235.239 2.200 10 0 BEAERL O=C([O-])C/C(=C\c1ccc(Cl)cc1)C(=O)[O-] ZINC000038765013 188283207 /nfs/dbraw/zinc/28/32/07/188283207.db2.gz SPUMFSIPRHDJQR-VMPITWQZSA-N -2 0 240.642 2.283 10 0 BEAERL O=C([O-])Cc1ccc(Cl)c(Cl)c1[O-] ZINC000231256922 353577242 /nfs/dbraw/zinc/57/72/42/353577242.db2.gz QEOHZANZHHDHTI-UHFFFAOYSA-N -2 0 221.039 2.326 10 0 BEAERL O=C([O-])c1cc([S@](=O)[O-])cc2ccccc21 ZINC000675061201 538487270 /nfs/dbraw/zinc/48/72/70/538487270.db2.gz REPDMTGVQPWMAG-UHFFFAOYSA-N -2 0 236.248 2.119 10 0 BEAERL O=C([O-])c1cccc2[n-]c(=S)sc21 ZINC000045237142 182580168 /nfs/dbraw/zinc/58/01/68/182580168.db2.gz QKZCJCIRGUQTJA-UHFFFAOYSA-N -2 0 211.267 2.283 10 0 BEAERL CC(C)CCCCCOP(=O)([O-])[O-] ZINC000002545285 383974207 /nfs/dbraw/zinc/97/42/07/383974207.db2.gz RQINQJTUMGQYOB-UHFFFAOYSA-N -2 0 210.210 2.312 10 0 BEAERL CCOc1cc(/C=C/C(=O)[O-])cc(C#N)c1[S-] ZINC000575647972 387880640 /nfs/dbraw/zinc/88/06/40/387880640.db2.gz UTLCDDIPWVXZEC-ONEGZZNKSA-N -2 0 249.291 2.343 10 0 BEAERL O=C([O-])CNc1c(C(=O)[O-])ccc2ccccc21 ZINC000011616139 527612462 /nfs/dbraw/zinc/61/24/62/527612462.db2.gz UQFWYQBNMRBYAF-UHFFFAOYSA-N -2 0 245.234 2.035 10 0 BEAERL CCCCC/C=C(\C(=O)[O-])[C@@H](C)C(=O)[O-] ZINC000005972951 560204104 /nfs/dbraw/zinc/20/41/04/560204104.db2.gz YTUQECDNJQCQAE-XZZQCUQZSA-N -2 0 214.261 2.298 10 0 biogenic,in-vitro BEAERL O=C([O-])c1ccccc1C(=O)c1ccccc1[O-] ZINC000003132783 342730774 /nfs/dbraw/zinc/73/07/74/342730774.db2.gz HNRPIUDTZLIYEC-UHFFFAOYSA-N -2 0 242.230 2.321 10 0 BEAERL CCCc1c(C(=O)[O-])cccc1C(=O)[O-] ZINC000039245029 343122938 /nfs/dbraw/zinc/12/29/38/343122938.db2.gz YEQJJGTWQJNJOS-UHFFFAOYSA-N -2 0 208.213 2.036 10 0 BEAERL Cc1ccc(C)c2nc(C(=O)[O-])c(C(=O)[O-])cc12 ZINC000032099492 343229641 /nfs/dbraw/zinc/22/96/41/343229641.db2.gz XCMFJIFTQBKSGC-UHFFFAOYSA-N -2 0 245.234 2.248 10 0 BEAERL O=C([O-])c1cccc(C2CCN(C(=O)[O-])CC2)c1 ZINC000165509421 343530984 /nfs/dbraw/zinc/53/09/84/343530984.db2.gz ATOJWZWNFVEQCP-UHFFFAOYSA-N -2 0 249.266 2.242 10 0 BEAERL Cc1cc(Cl)ccc1[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000082550611 537806719 /nfs/dbraw/zinc/80/67/19/537806719.db2.gz AQWQTPTZMFBDDC-SECBINFHSA-N -2 0 242.658 2.291 10 0 BEAERL N#Cc1c([S-])ccc(C(=O)[O-])c1OC(F)F ZINC000396136669 344613447 /nfs/dbraw/zinc/61/34/47/344613447.db2.gz LWEYNAMDICZWHH-UHFFFAOYSA-N -2 0 245.206 2.147 10 0 BEAERL N#Cc1c([S-])c(C(F)F)ccc1C(=O)[O-] ZINC000396145869 344619075 /nfs/dbraw/zinc/61/90/75/344619075.db2.gz ICROCZCWYZNONR-UHFFFAOYSA-N -2 0 229.207 2.483 10 0 BEAERL CCc1cc([S-])c(CC(=O)[O-])c(C#N)c1 ZINC000396166417 344636352 /nfs/dbraw/zinc/63/63/52/344636352.db2.gz WMRYWAXAOSVVAS-UHFFFAOYSA-N -2 0 221.281 2.036 10 0 BEAERL CCc1cc([S-])cc(C#N)c1CC(=O)[O-] ZINC000396168102 344637365 /nfs/dbraw/zinc/63/73/65/344637365.db2.gz ZRNDFGUBHXWUJX-UHFFFAOYSA-N -2 0 221.281 2.036 10 0 BEAERL Cc1ccc2cc(C(=O)[O-])c(C(=O)[O-])nc2c1C ZINC000032099595 178968055 /nfs/dbraw/zinc/96/80/55/178968055.db2.gz ANUZYKZGDFKACM-UHFFFAOYSA-N -2 0 245.234 2.248 10 0 BEAERL CCCCC/C=C(/C(=O)[O-])[C@@H](C)C(=O)[O-] ZINC000014439134 168631451 /nfs/dbraw/zinc/63/14/51/168631451.db2.gz YTUQECDNJQCQAE-KGOFQHAKSA-N -2 0 214.261 2.298 10 0 BEAERL O=C([O-])c1cccc([C@@H]2CCCN(C(=O)[O-])C2)c1 ZINC000616618354 350899447 /nfs/dbraw/zinc/89/94/47/350899447.db2.gz PPABMCFGBZACNR-LLVKDONJSA-N -2 0 249.266 2.242 10 0 BEAERL O=C([O-])C[C@@H](C(=O)[O-])c1cccc(Cl)c1F ZINC000675055391 538475387 /nfs/dbraw/zinc/47/53/87/538475387.db2.gz RVMCFSJLXAHGOU-ZCFIWIBFSA-N -2 0 246.621 2.122 10 0 BEAERL CC(CCCc1ccccc1)(C(=O)[O-])C(=O)[O-] ZINC000001764741 358448016 /nfs/dbraw/zinc/44/80/16/358448016.db2.gz IIDULSCRSHKTHE-UHFFFAOYSA-N -2 0 236.267 2.185 10 0 BEAERL O=C([O-])CSc1ccc(Cl)c(C(=O)[O-])c1 ZINC000075442217 182473712 /nfs/dbraw/zinc/47/37/12/182473712.db2.gz VJPQKIGDUVGBHM-UHFFFAOYSA-N -2 0 246.671 2.215 10 0 BEAERL O=C([O-])c1cc(F)c([S-])c(OC(F)F)c1 ZINC000575660248 384409482 /nfs/dbraw/zinc/40/94/82/384409482.db2.gz QFXAFRWVRNPIHH-UHFFFAOYSA-N -2 0 238.186 2.414 10 0 BEAERL CCOc1cc([S-])c(/C=C/C(=O)[O-])c(C#N)c1 ZINC000575646780 387881959 /nfs/dbraw/zinc/88/19/59/387881959.db2.gz OTAQDMUYJZTYPG-ONEGZZNKSA-N -2 0 249.291 2.343 10 0 BEAERL O=C([O-])c1ccc(-c2ccncc2)c(C(=O)[O-])c1 ZINC000504666995 226349100 /nfs/dbraw/zinc/34/91/00/226349100.db2.gz GPXMUQFNMLDFJC-UHFFFAOYSA-N -2 0 243.218 2.145 10 0 BEAERL CC(C)(C)c1sc(C(=O)[O-])cc1[S@](=O)[O-] ZINC000675062065 640945902 /nfs/dbraw/zinc/94/59/02/640945902.db2.gz BZQRYVCTPWLGFK-UHFFFAOYSA-N -2 0 248.325 2.324 10 0 BEAERL Cc1ccc([C@@H](CC(=O)[O-])C(=O)[O-])cc1Cl ZINC000032196323 538950056 /nfs/dbraw/zinc/95/00/56/538950056.db2.gz JZIXZIAFXVQYCL-MRVPVSSYSA-N -2 0 242.658 2.291 10 0 BEAERL O=C([O-])[C@H]1CC[C@@H](c2ccccc2)C[C@@H]1C(=O)[O-] ZINC000013857452 342873206 /nfs/dbraw/zinc/87/32/06/342873206.db2.gz LDLKSTRLCYRBDW-WOPDTQHZSA-N -2 0 248.278 2.356 10 0 BEAERL O=C([O-])c1ccnc2c([S-])cccc12 ZINC000039121432 343385963 /nfs/dbraw/zinc/38/59/63/343385963.db2.gz ZQNSYLKFHZTSKZ-UHFFFAOYSA-N -2 0 205.238 2.222 10 0 BEAERL C/C(=C\c1c[nH]c2c1cccc2C(=O)[O-])C(=O)[O-] ZINC000044223151 343496191 /nfs/dbraw/zinc/49/61/91/343496191.db2.gz GUAGZBWBJATOKG-FNORWQNLSA-N -2 0 245.234 2.354 10 0 BEAERL O=C([O-])Cc1coc2c1ccc([O-])c2Cl ZINC000220829873 344357866 /nfs/dbraw/zinc/35/78/66/344357866.db2.gz BTQDRLNWGXGZQK-UHFFFAOYSA-N -2 0 226.615 2.419 10 0 BEAERL N#Cc1c([S-])c(C(=O)[O-])ccc1OC(F)F ZINC000396133793 344612104 /nfs/dbraw/zinc/61/21/04/344612104.db2.gz BBMMCYODOXXCLP-UHFFFAOYSA-N -2 0 245.206 2.147 10 0 BEAERL N#Cc1cc([S-])cc(OC(F)F)c1C(=O)[O-] ZINC000396135299 344612958 /nfs/dbraw/zinc/61/29/58/344612958.db2.gz HQODNKRYGNGRON-UHFFFAOYSA-N -2 0 245.206 2.147 10 0 BEAERL N#Cc1cc([S-])cc(C(F)F)c1CC(=O)[O-] ZINC000396141493 344615988 /nfs/dbraw/zinc/61/59/88/344615988.db2.gz DUCLSWQYKKCDPS-UHFFFAOYSA-N -2 0 243.234 2.412 10 0 BEAERL CCc1c(C#N)cc([S-])cc1CC(=O)[O-] ZINC000396159056 344632508 /nfs/dbraw/zinc/63/25/08/344632508.db2.gz LSODTSQCHFGSGE-UHFFFAOYSA-N -2 0 221.281 2.036 10 0 BEAERL COc1cccc2cc(C(=O)[O-])c(C(=O)[O-])cc21 ZINC000038919145 347170494 /nfs/dbraw/zinc/17/04/94/347170494.db2.gz LSNWNWQKFBPREQ-UHFFFAOYSA-N -2 0 246.218 2.245 10 0 BEAERL Cc1cc(Cl)cc([C@H](CC(=O)[O-])C(=O)[O-])c1 ZINC000675055231 537989777 /nfs/dbraw/zinc/98/97/77/537989777.db2.gz RIGAJPDUHDBNBJ-VIFPVBQESA-N -2 0 242.658 2.291 10 0 BEAERL Cc1cc(Cl)cc([C@@H](CC(=O)[O-])C(=O)[O-])c1 ZINC000675055229 537989995 /nfs/dbraw/zinc/98/99/95/537989995.db2.gz RIGAJPDUHDBNBJ-SECBINFHSA-N -2 0 242.658 2.291 10 0 BEAERL O=C([O-])c1ccccc1C1CCN(C(=O)[O-])CC1 ZINC000616621270 351013898 /nfs/dbraw/zinc/01/38/98/351013898.db2.gz MOVGZVXKHUZWOH-UHFFFAOYSA-N -2 0 249.266 2.242 10 0 BEAERL O=C([O-])C(=Cc1ccc2ccccc2c1)C(=O)[O-] ZINC000002505014 354379430 /nfs/dbraw/zinc/37/94/30/354379430.db2.gz RAYTVXJJYUFSDH-UHFFFAOYSA-N -2 0 242.230 2.392 10 0 BEAERL CC(C)Cc1cc(C(=O)[O-])sc1C(=O)[O-] ZINC000675057943 538480530 /nfs/dbraw/zinc/48/05/30/538480530.db2.gz SOEJTGQMQQSVOY-UHFFFAOYSA-N -2 0 228.269 2.343 10 0 BEAERL O=C([O-])C[C@H](Cc1cccc(Cl)c1)C(=O)[O-] ZINC000016927774 182482408 /nfs/dbraw/zinc/48/24/08/182482408.db2.gz NFIXDKJFJYQOIH-QMMMGPOBSA-N -2 0 242.658 2.058 10 0 BEAERL O=C([O-])c1ccc(-c2ccc(C(=O)[O-])cn2)cc1 ZINC000065347758 182561748 /nfs/dbraw/zinc/56/17/48/182561748.db2.gz BKXRBGAQGOLFPW-UHFFFAOYSA-N -2 0 243.218 2.145 10 0 BEAERL CCC[C@H](Oc1ccccc1C(=O)[O-])C(=O)[O-] ZINC000026506168 169522877 /nfs/dbraw/zinc/52/28/77/169522877.db2.gz OOKMBHJAEDSRFI-JTQLQIEISA-N -2 0 238.239 2.017 10 0 BEAERL O=C([O-])COc1ccc2cc(C(=O)[O-])ccc2c1 ZINC000013863745 384881088 /nfs/dbraw/zinc/88/10/88/384881088.db2.gz HEYUKCXKLQDAQQ-UHFFFAOYSA-N -2 0 246.218 2.001 10 0 BEAERL O=C([O-])c1cc(F)c([S-])cc1OC(F)F ZINC000575660342 387054386 /nfs/dbraw/zinc/05/43/86/387054386.db2.gz UCXYGCOUOOXGQN-UHFFFAOYSA-N -2 0 238.186 2.414 10 0 BEAERL CCOc1c([S-])cc(C#N)cc1/C=C/C(=O)[O-] ZINC000575647516 387883709 /nfs/dbraw/zinc/88/37/09/387883709.db2.gz REBUVEWPTFIDDE-ONEGZZNKSA-N -2 0 249.291 2.343 10 0 BEAERL CCSc1c(C(=O)[O-])cccc1C(=O)[O-] ZINC000082293145 388258101 /nfs/dbraw/zinc/25/81/01/388258101.db2.gz RABKXDMHNWJEKB-UHFFFAOYSA-N -2 0 226.253 2.195 10 0 BEAERL CC(Cc1cccc(Cl)c1)(C(=O)[O-])C(=O)[O-] ZINC000057534035 167808277 /nfs/dbraw/zinc/80/82/77/167808277.db2.gz APTOCHXUBAKACP-UHFFFAOYSA-N -2 0 242.658 2.058 10 0 BEAERL O=C([O-])Cc1cc(Cl)c([O-])cc1Cl ZINC000219882533 343329737 /nfs/dbraw/zinc/32/97/37/343329737.db2.gz YMFYVKMUTUEYNK-UHFFFAOYSA-N -2 0 221.039 2.326 10 0 BEAERL CCc1cc([S-])ccc1OCC(=O)[O-] ZINC000039101598 343383941 /nfs/dbraw/zinc/38/39/41/343383941.db2.gz WZMJTQASHGAJGF-UHFFFAOYSA-N -2 0 212.270 2.001 10 0 BEAERL CCCC(C(=O)[O-])(C(=O)[O-])C1CCCC1 ZINC000238249063 537818175 /nfs/dbraw/zinc/81/81/75/537818175.db2.gz WRICYIFPJUNSEZ-UHFFFAOYSA-N -2 0 214.261 2.132 10 0 BEAERL N#Cc1cc(CC(=O)[O-])c(C(F)F)cc1[S-] ZINC000396144932 344618336 /nfs/dbraw/zinc/61/83/36/344618336.db2.gz QXHKQGUAIUBCNB-UHFFFAOYSA-N -2 0 243.234 2.412 10 0 BEAERL N#Cc1cc([S-])cc(C(=O)[O-])c1OC(F)F ZINC000396137098 344613650 /nfs/dbraw/zinc/61/36/50/344613650.db2.gz NCWWZCSDHPGMIP-UHFFFAOYSA-N -2 0 245.206 2.147 10 0 BEAERL N#Cc1ccc(C(F)F)c([S-])c1CC(=O)[O-] ZINC000396141934 344616441 /nfs/dbraw/zinc/61/64/41/344616441.db2.gz GTLJKGLPSUJRSL-UHFFFAOYSA-N -2 0 243.234 2.412 10 0 BEAERL N#Cc1cc(CC(=O)[O-])c([S-])cc1C(F)F ZINC000396144027 344617356 /nfs/dbraw/zinc/61/73/56/344617356.db2.gz NWSUTAVYZGGOPO-UHFFFAOYSA-N -2 0 243.234 2.412 10 0 BEAERL CCc1c([S-])c(C#N)ccc1CC(=O)[O-] ZINC000396163155 344634808 /nfs/dbraw/zinc/63/48/08/344634808.db2.gz RCMNPJLUOMSWFE-UHFFFAOYSA-N -2 0 221.281 2.036 10 0 BEAERL C/C(=C/c1c[nH]c2c1cccc2C(=O)[O-])C(=O)[O-] ZINC000215906918 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