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\C(=O)[O-])/C(=C\c1cccc2ccccc12)C(=O)[O-] ZINC000004764377 368558936 /nfs/dbraw/zinc/55/89/36/368558936.db2.gz OWYNNAZVVALGNK-VMPIADEKSA-N -2 0 282.295 3.339 50 0 CGAARL O=P([O-])([O-])Oc1cc(Cl)c(Cl)cc1Cl ZINC000071772400 369810545 /nfs/dbraw/zinc/81/05/45/369810545.db2.gz UYJJSDVGYDHALK-UHFFFAOYSA-N -2 0 277.427 3.118 50 0 CGAARL O=C([O-])[C@@H]1[C@@H]2CCCC[C@@H]2[C@@H]2CCCC[C@H]2[C@@H]1C(=O)[O-] ZINC000247435421 131103596 /nfs/dbraw/zinc/10/35/96/131103596.db2.gz VQJKDKUTKJJQSH-LEZGYBIHSA-N -2 0 280.364 3.014 50 0 CGAARL O=C([O-])c1ccc(F)c(-c2ccc(C(=O)[O-])c(F)c2)c1 ZINC000065354005 304244998 /nfs/dbraw/zinc/24/49/98/304244998.db2.gz VPFAKFBPOOESHC-UHFFFAOYSA-N -2 0 278.210 3.028 50 0 CGAARL O=C([O-])CCSc1cccc2cccc(C(=O)[O-])c21 ZINC000000173112 368309219 /nfs/dbraw/zinc/30/92/19/368309219.db2.gz VEIUEHQZPOXCCX-UHFFFAOYSA-N -2 0 276.313 3.105 50 0 CGAARL Cc1oc(C(=O)[O-])cc1CSc1ccccc1C(=O)[O-] ZINC000005060117 170062352 /nfs/dbraw/zinc/06/23/52/170062352.db2.gz JIYXYBYCBYRWDP-UHFFFAOYSA-N -2 0 292.312 3.277 50 0 CGAARL O=C([O-])c1ccc(N=Nc2ccc(C(=O)[O-])cc2)cc1 ZINC000013375284 344881038 /nfs/dbraw/zinc/88/10/38/344881038.db2.gz NWHZQELJCLSKNV-UHFFFAOYSA-N -2 0 270.244 3.498 50 0 CGAARL C[C@]1(C(=O)[O-])[C@@H]2CCCCC2=C2CCCC[C@@H]2[C@@H]1C(=O)[O-] ZINC000000192016 640919280 /nfs/dbraw/zinc/91/92/80/640919280.db2.gz YISLHNAYTJSGRG-CFAJVAMVSA-N -2 0 292.375 3.469 50 0 CGAARL O=C([O-])c1ccccc1Sc1ccccc1C(=O)[O-] ZINC000005369059 304271407 /nfs/dbraw/zinc/27/14/07/304271407.db2.gz BDUPKZTWQYDOGC-UHFFFAOYSA-N -2 0 274.297 3.234 50 0 CGAARL CC(C)CCC[C@@H]1CC[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C1 ZINC000216330609 376161465 /nfs/dbraw/zinc/16/14/65/376161465.db2.gz ZVEOVTRRNBJHNK-UTUOFQBUSA-N -2 0 256.342 3.014 50 0 CGAARL O=C([O-])[C@@H]1[C@@H]2CCCC[C@@H]2[C@@H]2CCCC[C@H]2[C@H]1C(=O)[O-] ZINC000247435415 131103695 /nfs/dbraw/zinc/10/36/95/131103695.db2.gz VQJKDKUTKJJQSH-KLVXDSBYSA-N -2 0 280.364 3.014 50 0 CGAARL CC(=C\C(=O)[O-])/C(=C\c1ccc2ccccc2c1)C(=O)[O-] ZINC000004844124 170029034 /nfs/dbraw/zinc/02/90/34/170029034.db2.gz SQUBCVYVCCZAGJ-APWRIFTPSA-N -2 0 282.295 3.339 50 0 CGAARL Cc1ccc(C(=O)[O-])c(-c2cc(C)ccc2C(=O)[O-])c1 ZINC000001556300 301532311 /nfs/dbraw/zinc/53/23/11/301532311.db2.gz HCUNISHLIXGFFA-UHFFFAOYSA-N -2 0 270.284 3.367 50 0 CGAARL CC[Si](CC)(CC)CC[P@@](=O)([O-])CCC(=O)[O-] ZINC000195799072 568585262 /nfs/dbraw/zinc/58/52/62/568585262.db2.gz UFYAQGSHCNYMJW-UHFFFAOYSA-N -2 0 280.377 3.240 50 0 CGAARL CC(C)CCC[C@@H]1CC[C@H](C(=O)[O-])[C@@H](C(=O)[O-])C1 ZINC000216330701 278755865 /nfs/dbraw/zinc/75/58/65/278755865.db2.gz ZVEOVTRRNBJHNK-WOPDTQHZSA-N -2 0 256.342 3.014 50 0 CGAARL Cc1cc(C(=O)[O-])ccc1-c1cccc(C(=O)[O-])c1 ZINC000065350623 301155128 /nfs/dbraw/zinc/15/51/28/301155128.db2.gz CXYZKFMQBLJPQG-UHFFFAOYSA-N -2 0 256.257 3.058 50 0 CGAARL O=C([O-])CCCCCCc1ccc(C(=O)[O-])s1 ZINC000002155501 368447954 /nfs/dbraw/zinc/44/79/54/368447954.db2.gz UDYSVDPMNNVWTP-UHFFFAOYSA-N -2 0 256.323 3.024 50 0 biogenic CGAARL CCCCn1cc([C@@H](CC(=O)[O-])C(=O)[O-])c2ccccc21 ZINC000016489850 368713870 /nfs/dbraw/zinc/71/38/70/368713870.db2.gz BROBDRSQJAMDRG-GFCCVEGCSA-N -2 0 289.331 3.084 50 0 CGAARL O=C1C(=C([O-])c2ccccc2)CCC1=C([O-])c1ccccc1 ZINC000100475175 370280016 /nfs/dbraw/zinc/28/00/16/370280016.db2.gz GKAMWXSVEFELHK-IYBDPMFKSA-N -2 0 292.334 3.348 50 0 CGAARL O=C([O-])c1ccc(C(=O)[O-])c(-c2ccc(Cl)cc2)c1 ZINC000004697344 304239750 /nfs/dbraw/zinc/23/97/50/304239750.db2.gz BLJHBSZFZBFGFY-UHFFFAOYSA-N -2 0 276.675 3.403 50 0 CGAARL O=C([O-])[C@@H]1[C@@H]2CCCC[C@@H]2[C@@H]2CCCC[C@@H]2[C@H]1C(=O)[O-] ZINC000247435427 131104276 /nfs/dbraw/zinc/10/42/76/131104276.db2.gz VQJKDKUTKJJQSH-QQOHENMQSA-N -2 0 280.364 3.014 50 0 CGAARL C[C@]1(C(=O)[O-])[C@@H]2CCCCC2=C2CCCC[C@@H]2[C@H]1C(=O)[O-] ZINC000253387602 640883702 /nfs/dbraw/zinc/88/37/02/640883702.db2.gz YISLHNAYTJSGRG-LOUJCGABSA-N -2 0 292.375 3.469 50 0 CGAARL O=C([O-])CCC12CCCCC1(C(=O)[O-])CCCC2 ZINC000045071275 304045840 /nfs/dbraw/zinc/04/58/40/304045840.db2.gz NQTFIMPBUMBPEP-UHFFFAOYSA-N -2 0 254.326 3.057 50 0 CGAARL O=C([O-])c1ccc(-c2ccc(C(=O)[O-])c(F)c2)cc1F ZINC000065354007 369669283 /nfs/dbraw/zinc/66/92/83/369669283.db2.gz PSAXGLIYDQKPDK-UHFFFAOYSA-N -2 0 278.210 3.028 50 0 CGAARL O=C([O-])C/C(=C/c1ccc(-c2cccs2)s1)C(=O)[O-] ZINC000000108994 169539064 /nfs/dbraw/zinc/53/90/64/169539064.db2.gz RBDAEOZWRCMCAO-VURMDHGXSA-N -2 0 294.353 3.419 50 0 CGAARL O=C([O-])c1ccc(/C=C\c2ccc(C(=O)[O-])cc2)cc1 ZINC000004792283 304232293 /nfs/dbraw/zinc/23/22/93/304232293.db2.gz SBBQDUFLZGOASY-UPHRSURJSA-N -2 0 268.268 3.253 50 0 CGAARL O=C([O-])c1ccsc1NC(=O)c1ccc(Cl)cc1[O-] ZINC000021520494 171315478 /nfs/dbraw/zinc/31/54/78/171315478.db2.gz NYQDEZYRYVXDRF-UHFFFAOYSA-N -2 0 297.719 3.058 50 0 CGAARL CCCC[C@@]1(C(=O)[O-])CC(C)=C(C)C[C@H]1C(=O)[O-] ZINC000005009706 619228291 /nfs/dbraw/zinc/22/82/91/619228291.db2.gz MUJBLAUONXKVPM-SMDDNHRTSA-N -2 0 254.326 3.079 50 0 CGAARL O=C([O-])c1ccc(S[C@H](C(=O)[O-])c2ccccc2)cc1 ZINC000005059701 170062273 /nfs/dbraw/zinc/06/22/73/170062273.db2.gz PCHJCHLLUPNAPW-ZDUSSCGKSA-N -2 0 288.324 3.303 50 0 CGAARL O=C([O-])c1ccc(-c2nc3ccccc3s2)c(C(=O)[O-])c1 ZINC000001508363 344856625 /nfs/dbraw/zinc/85/66/25/344856625.db2.gz YGOHDWJEPJRBBO-UHFFFAOYSA-N -2 0 299.307 3.360 50 0 CGAARL O=C([O-])c1ccc(Sc2cccc(C(=O)[O-])c2)cc1 ZINC000000346848 169613390 /nfs/dbraw/zinc/61/33/90/169613390.db2.gz FMVDALOCSKVJTO-UHFFFAOYSA-N -2 0 274.297 3.234 50 0 CGAARL O=C([O-])c1ccc2c(c1)sc1cc(C(=O)[O-])ccc12 ZINC000000033130 304253861 /nfs/dbraw/zinc/25/38/61/304253861.db2.gz NAVUESYOIIFRAL-UHFFFAOYSA-N -2 0 272.281 3.451 50 0 CGAARL O=C([O-])[C@@H]1[C@@H]2CCCCC2=C2CCCC[C@H]2[C@@H]1C(=O)[O-] ZINC000004575124 169985876 /nfs/dbraw/zinc/98/58/76/169985876.db2.gz AXNMRIPCEFWJAQ-SYQHCUMBSA-N -2 0 278.348 3.079 50 0 CGAARL CCCCn1cc([C@H](CC(=O)[O-])C(=O)[O-])c2ccccc21 ZINC000016489854 368713291 /nfs/dbraw/zinc/71/32/91/368713291.db2.gz BROBDRSQJAMDRG-LBPRGKRZSA-N -2 0 289.331 3.084 50 0 CGAARL CCCCCOc1ccc(C(CC(=O)[O-])CC(=O)[O-])cc1 ZINC000002836034 169836133 /nfs/dbraw/zinc/83/61/33/169836133.db2.gz GSHCNFSSIDANMB-UHFFFAOYSA-N -2 0 294.347 3.289 50 0 CGAARL O=C([O-])c1cccc2c3cccc(C(=O)[O-])c3sc21 ZINC000039929717 344960633 /nfs/dbraw/zinc/96/06/33/344960633.db2.gz QUSHMOLWMISFKF-UHFFFAOYSA-N -2 0 272.281 3.451 50 0 CGAARL O=C([O-])C[C@@H](c1ccccc1)[C@@H](C(=O)[O-])c1ccccc1 ZINC000001724385 304074679 /nfs/dbraw/zinc/07/46/79/304074679.db2.gz MGMOTQPFSPLGOV-HOCLYGCPSA-N -2 0 284.311 3.113 50 0 CGAARL O=C([O-])C(=Cc1ccc(-c2cccc(Cl)c2)o1)C(=O)[O-] ZINC000003164349 368495168 /nfs/dbraw/zinc/49/51/68/368495168.db2.gz IUCQNWZQABZTBT-UHFFFAOYSA-N -2 0 292.674 3.153 50 0 CGAARL O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@@H]2CCCCC2=C2CCCC[C@H]21 ZINC000004575127 368551077 /nfs/dbraw/zinc/55/10/77/368551077.db2.gz AXNMRIPCEFWJAQ-AAVRWANBSA-N -2 0 278.348 3.079 50 0 CGAARL O=C([O-])c1ccccc1-c1cc(C(=O)[O-])c2ccccc2n1 ZINC000012360197 170479328 /nfs/dbraw/zinc/47/93/28/170479328.db2.gz ALWAONRJMCXJOH-UHFFFAOYSA-N -2 0 293.278 3.298 50 0 CGAARL C[C@H](SCc1ccc(C(=O)[O-])o1)c1ccc(C(=O)[O-])o1 ZINC000004029924 184529640 /nfs/dbraw/zinc/52/96/40/184529640.db2.gz RFLGNUWEEVPNCG-ZETCQYMHSA-N -2 0 296.300 3.263 50 0 biogenic CGAARL O=C([O-])C[C@@H](c1ccccc1)[C@H](C(=O)[O-])c1ccccc1 ZINC000001724383 304074460 /nfs/dbraw/zinc/07/44/60/304074460.db2.gz MGMOTQPFSPLGOV-GOEBONIOSA-N -2 0 284.311 3.113 50 0 CGAARL CCCCCCC(C)(SCC(=O)[O-])SCC(=O)[O-] ZINC000002160633 368447181 /nfs/dbraw/zinc/44/71/81/368447181.db2.gz CZATXUDEBRKCHW-UHFFFAOYSA-N -2 0 294.438 3.309 50 0 CGAARL O=C([O-])c1cccc2c1Oc1c(cccc1C(=O)[O-])S2 ZINC000004798616 304266013 /nfs/dbraw/zinc/26/60/13/304266013.db2.gz OVHAVGRIMPTEHM-UHFFFAOYSA-N -2 0 288.280 3.340 50 0 CGAARL CCCC[C@]1(C(=O)[O-])CC(C)=C(C)C[C@H]1C(=O)[O-] ZINC000005009705 619228213 /nfs/dbraw/zinc/22/82/13/619228213.db2.gz MUJBLAUONXKVPM-FZMZJTMJSA-N -2 0 254.326 3.079 50 0 CGAARL CCCC[C@@]1(C(=O)[O-])CC(C)=C(C)C[C@@H]1C(=O)[O-] ZINC000005009704 619228533 /nfs/dbraw/zinc/22/85/33/619228533.db2.gz MUJBLAUONXKVPM-BXUZGUMPSA-N -2 0 254.326 3.079 50 0 CGAARL O=C([O-])[C@@H]1[C@@H]2CCCCC2=C2CCCC[C@@H]2[C@@H]1C(=O)[O-] ZINC000004575123 368552111 /nfs/dbraw/zinc/55/21/11/368552111.db2.gz AXNMRIPCEFWJAQ-KPWCQOOUSA-N -2 0 278.348 3.079 50 0 CGAARL O=C([O-])c1ccc(S[C@@H](C(=O)[O-])c2ccccc2)cc1 ZINC000005059706 170062284 /nfs/dbraw/zinc/06/22/84/170062284.db2.gz PCHJCHLLUPNAPW-CYBMUJFWSA-N -2 0 288.324 3.303 50 0 CGAARL O=C([O-])c1cc(F)ccc1-c1ccc(F)cc1C(=O)[O-] ZINC000040456594 304225175 /nfs/dbraw/zinc/22/51/75/304225175.db2.gz JSSMUAXMMGJSIY-UHFFFAOYSA-N -2 0 278.210 3.028 50 0 CGAARL Cc1cc(C(=O)[O-])ccc1-c1ccc(C(=O)[O-])cc1 ZINC000065350647 301154894 /nfs/dbraw/zinc/15/48/94/301154894.db2.gz LIAIHMJPPFPMBK-UHFFFAOYSA-N -2 0 256.257 3.058 50 0 CGAARL C[C@@H](SCc1ccc(C(=O)[O-])o1)c1ccc(C(=O)[O-])o1 ZINC000004029925 368527725 /nfs/dbraw/zinc/52/77/25/368527725.db2.gz RFLGNUWEEVPNCG-SSDOTTSWSA-N -2 0 296.300 3.263 50 0 biogenic CGAARL CC(C)(C)c1ccc(S/C(=C/C(=O)[O-])C(=O)[O-])cc1 ZINC000004300831 368542441 /nfs/dbraw/zinc/54/24/41/368542441.db2.gz GMEMNXSHRFSLPB-DHZHZOJOSA-N -2 0 280.345 3.129 50 0 CGAARL O=C([O-])c1cccc(-c2ccc(C(=O)[O-])c(Cl)c2)c1 ZINC000065350640 304254856 /nfs/dbraw/zinc/25/48/56/304254856.db2.gz SEOIMCAUVMASRO-UHFFFAOYSA-N -2 0 276.675 3.403 50 0 CGAARL C[C@H](Sc1cccc2cccc(C(=O)[O-])c21)C(=O)[O-] ZINC000004180863 299577154 /nfs/dbraw/zinc/57/71/54/299577154.db2.gz RFYPCIAIEWNLBG-QMMMGPOBSA-N -2 0 276.313 3.103 50 0 CGAARL CC(C)c1cccc(C(C)C)c1OP(=O)([O-])[O-] ZINC000001554399 397602641 /nfs/dbraw/zinc/60/26/41/397602641.db2.gz BJHATUDJCAXTIH-UHFFFAOYSA-N -2 0 258.254 3.405 50 0 investigational CGAARL CC(=C\C(=O)[O-])/C(=C/c1ccc2ccccc2c1)C(=O)[O-] ZINC000012342763 368608404 /nfs/dbraw/zinc/60/84/04/368608404.db2.gz SQUBCVYVCCZAGJ-WSMPZLJYSA-N -2 0 282.295 3.339 50 0 CGAARL O=C([O-])c1cc(F)cc(-c2ccc(C(=O)[O-])c(F)c2)c1 ZINC000065353979 304224903 /nfs/dbraw/zinc/22/49/03/304224903.db2.gz IGQUFUDCEOBZLV-UHFFFAOYSA-N -2 0 278.210 3.028 50 0 CGAARL O=C([O-])c1ccc(/C=C/c2ccc(C(=O)[O-])cc2)cc1 ZINC000000156520 304231492 /nfs/dbraw/zinc/23/14/92/304231492.db2.gz SBBQDUFLZGOASY-OWOJBTEDSA-N -2 0 268.268 3.253 50 0 CGAARL O=C([O-])CCCCCCC(=O)CCCCCC(=O)[O-] ZINC000004822898 170023760 /nfs/dbraw/zinc/02/37/60/170023760.db2.gz MWOSPJVAPDFGTI-UHFFFAOYSA-N -2 0 272.341 3.016 50 0 CGAARL O=C([O-])c1cccc(-c2ccc(Cl)cc2)c1C(=O)[O-] ZINC000000192089 640918877 /nfs/dbraw/zinc/91/88/77/640918877.db2.gz XXCCDCBTZWOIMK-UHFFFAOYSA-N -2 0 276.675 3.403 50 0 CGAARL C[C@@H](Sc1cccc2cccc(C(=O)[O-])c21)C(=O)[O-] ZINC000004180864 296212047 /nfs/dbraw/zinc/21/20/47/296212047.db2.gz RFYPCIAIEWNLBG-MRVPVSSYSA-N -2 0 276.313 3.103 50 0 CGAARL O=C([O-])c1ccccc1S[C@H](C(=O)[O-])c1ccccc1 ZINC000000161477 169559018 /nfs/dbraw/zinc/55/90/18/169559018.db2.gz BWAHJZWBOXWFSE-ZDUSSCGKSA-N -2 0 288.324 3.303 50 0 CGAARL Cc1cc(C(=O)[O-])c(CSc2ccccc2C(=O)[O-])o1 ZINC000004940007 170042568 /nfs/dbraw/zinc/04/25/68/170042568.db2.gz HMIGCRBWQUHQPI-UHFFFAOYSA-N -2 0 292.312 3.277 50 0 CGAARL Cc1csc(C(=O)[O-])c1-c1c(C)csc1C(=O)[O-] ZINC000004419563 368545552 /nfs/dbraw/zinc/54/55/52/368545552.db2.gz TWRLDKWJQCGUHJ-UHFFFAOYSA-N -2 0 282.342 3.490 50 0 CGAARL O=C([O-])CC[C@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1 ZINC000071771998 369810917 /nfs/dbraw/zinc/81/09/17/369810917.db2.gz IOYIDGISJXZUHN-HNNXBMFYSA-N -2 0 284.311 3.387 50 0 CGAARL O=C([O-])CCCCCc1ccc(CCCC(=O)[O-])cc1 ZINC000003137353 368493326 /nfs/dbraw/zinc/49/33/26/368493326.db2.gz YSBISDWPXPAAPC-UHFFFAOYSA-N -2 0 278.348 3.281 50 0 CGAARL O=C([O-])C[C@H](c1ccccc1)[C@H](C(=O)[O-])c1ccccc1 ZINC000001724382 304082247 /nfs/dbraw/zinc/08/22/47/304082247.db2.gz MGMOTQPFSPLGOV-GDBMZVCRSA-N -2 0 284.311 3.113 50 0 CGAARL 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