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-])c1cccc(OCc2ccccc2)c1C(=O)[O-] ZINC000096911029 185128878 /nfs/dbraw/zinc/12/88/78/185128878.db2.gz KHDMFSQVFYSAQO-UHFFFAOYSA-N -2 0 272.256 2.662 10 0 CFAERL CC1(C)C[C@H](C(=O)[O-])Sc2ccc(C(=O)[O-])cc21 ZINC000725255779 539589293 /nfs/dbraw/zinc/58/92/93/539589293.db2.gz MGWBPHIYGKRODE-SNVBAGLBSA-N -2 0 266.318 2.611 10 0 CFAERL O=C([O-])c1ccc([S-])c(F)c1Br ZINC000231882461 348209051 /nfs/dbraw/zinc/20/90/51/348209051.db2.gz YBSKGPUHAXJGIO-UHFFFAOYSA-N -2 0 251.076 2.575 10 0 CFAERL O=C([O-])c1ccc([C@@H]2CCCCN(C(=O)[O-])C2)cc1 ZINC000616605861 352382469 /nfs/dbraw/zinc/38/24/69/352382469.db2.gz XKRXHRRGZWYIQV-GFCCVEGCSA-N -2 0 263.293 2.632 10 0 CFAERL O=C([O-])C[C@H](C(=O)[O-])c1cc(Cl)ccc1Cl ZINC000082571291 540257588 /nfs/dbraw/zinc/25/75/88/540257588.db2.gz UOOWQWGXQJXWIG-ZETCQYMHSA-N -2 0 263.076 2.636 10 0 CFAERL O=C([O-])c1cc(-c2ccc(F)c(C(=O)[O-])c2)cs1 ZINC000065351235 304219178 /nfs/dbraw/zinc/21/91/78/304219178.db2.gz LQZCTUMOTWJQAH-UHFFFAOYSA-N -2 0 266.249 2.951 10 0 CFAERL O=C([O-])c1ccc(-c2cnc(Cl)c(C(=O)[O-])c2)cc1F ZINC000065348423 304230738 /nfs/dbraw/zinc/23/07/38/304230738.db2.gz RXXVNRYAVBOGRL-UHFFFAOYSA-N -2 0 295.653 2.938 10 0 CFAERL CCOc1ccc(CC(=O)[O-])c(OC(F)F)c1[S-] ZINC000575656953 382779619 /nfs/dbraw/zinc/77/96/19/382779619.db2.gz ISKDBPBAGWTFEI-UHFFFAOYSA-N -2 0 278.276 2.603 10 0 CFAERL CCOc1c(OC(F)F)ccc(CC(=O)[O-])c1[S-] ZINC000575656790 382779643 /nfs/dbraw/zinc/77/96/43/382779643.db2.gz HWBHYGFBYGSDHX-UHFFFAOYSA-N -2 0 278.276 2.603 10 0 CFAERL CCOc1cc(CC(=O)[O-])cc([S-])c1OC(F)F ZINC000575656750 382779666 /nfs/dbraw/zinc/77/96/66/382779666.db2.gz HQNPCAPJNHGJBP-UHFFFAOYSA-N -2 0 278.276 2.603 10 0 CFAERL CCOc1cc(CC(=O)[O-])c([S-])cc1OC(F)F ZINC000575658419 382780395 /nfs/dbraw/zinc/78/03/95/382780395.db2.gz UGKBSKFFQXYHSQ-UHFFFAOYSA-N -2 0 278.276 2.603 10 0 CFAERL CCOc1cc([S-])c(C(=O)[O-])cc1OC(F)F ZINC000575658093 382780482 /nfs/dbraw/zinc/78/04/82/382780482.db2.gz PPIDEVOANNHPMN-UHFFFAOYSA-N -2 0 264.249 2.674 10 0 CFAERL O=C([O-])Cc1ccc([S-])cc1OC(F)(F)F ZINC000616580009 383142233 /nfs/dbraw/zinc/14/22/33/383142233.db2.gz TXQZECJHGNIOQE-UHFFFAOYSA-N -2 0 252.213 2.501 10 0 CFAERL CC1CCC2(CC1)CCC(C(=O)[O-])(C(=O)[O-])CC2 ZINC000584648947 383113731 /nfs/dbraw/zinc/11/37/31/383113731.db2.gz VGKQUZANMUUXMC-UHFFFAOYSA-N -2 0 254.326 2.913 10 0 CFAERL COc1c(C)c(OCC=C(C)C)cc(C(=O)[O-])c1C(=O)[O-] ZINC000005881664 170149886 /nfs/dbraw/zinc/14/98/86/170149886.db2.gz PNTLAVIGYRYGQW-UHFFFAOYSA-N -2 0 294.303 2.745 10 0 CFAERL CC(C)(C)c1cc(=O)n(-c2cccc(C(=O)[O-])c2)[n-]1 ZINC000040711295 174381349 /nfs/dbraw/zinc/38/13/49/174381349.db2.gz FZLBQJLIRAEAOR-UHFFFAOYSA-N -2 0 260.293 2.524 10 0 CFAERL O=C([O-])/C(Cl)=C(Cl)\C(Cl)=C(\Cl)C(=O)[O-] ZINC000013512659 560218092 /nfs/dbraw/zinc/21/80/92/560218092.db2.gz OPEJMVTXTHBTBS-CCAGOZQPSA-N -2 0 279.890 2.534 10 0 in-vitro CFAERL O=C([O-])C[C@H](C(=O)[O-])c1cc(Cl)cc(Cl)c1 ZINC000082316554 539348755 /nfs/dbraw/zinc/34/87/55/539348755.db2.gz UWMBJDIYABHWEV-QMMMGPOBSA-N -2 0 263.076 2.636 10 0 CFAERL O=C([O-])c1ccc2c(c1)Oc1cc(C(=O)[O-])ccc1O2 ZINC000113043401 347765666 /nfs/dbraw/zinc/76/56/66/347765666.db2.gz PYYHJAVPZYSDBB-UHFFFAOYSA-N -2 0 272.212 2.981 10 0 CFAERL O=C([O-])c1c(Br)cc(O)cc1Br ZINC000114809219 347774710 /nfs/dbraw/zinc/77/47/10/347774710.db2.gz XWNIZSWEQAORMA-UHFFFAOYSA-N -2 0 295.914 2.615 10 0 CFAERL Cc1cccc([C@H](c2ccccc2)C(C(=O)[O-])C(=O)[O-])c1 ZINC000584650022 348702108 /nfs/dbraw/zinc/70/21/08/348702108.db2.gz JOHUWHKPFOTYQE-AWEZNQCLSA-N -2 0 284.311 2.912 10 0 CFAERL O=C([O-])c1ccccc1[C@@H]1CCCN(C(=O)[O-])CC1 ZINC000616631527 352393102 /nfs/dbraw/zinc/39/31/02/352393102.db2.gz ZJUSBCVZOVJTTJ-SNVBAGLBSA-N -2 0 263.293 2.632 10 0 CFAERL O=C([O-])CSc1ccc([O-])c(Cl)c1Cl ZINC000082314007 374734471 /nfs/dbraw/zinc/73/44/71/374734471.db2.gz VWZAHRVCICYOCX-UHFFFAOYSA-N -2 0 253.106 2.876 10 0 CFAERL O=C([O-])c1cc(F)cc(-c2cnc(Cl)c(C(=O)[O-])c2)c1 ZINC000065348406 304224897 /nfs/dbraw/zinc/22/48/97/304224897.db2.gz WSRGSEZJDHJLJI-UHFFFAOYSA-N -2 0 295.653 2.938 10 0 CFAERL CCc1c(OC(F)F)ccc(CC(=O)[O-])c1[S-] ZINC000575656444 382779579 /nfs/dbraw/zinc/77/95/79/382779579.db2.gz GNXHPWYMCXLWDP-UHFFFAOYSA-N -2 0 262.277 2.766 10 0 CFAERL CCc1cc(OC(F)F)c([S-])cc1CC(=O)[O-] ZINC000575659231 382780555 /nfs/dbraw/zinc/78/05/55/382780555.db2.gz XWCJJKFNPWDBOJ-UHFFFAOYSA-N -2 0 262.277 2.766 10 0 CFAERL Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])s2)cc1 ZINC000038058384 174068747 /nfs/dbraw/zinc/06/87/47/174068747.db2.gz JSSXPWFTBLBHRO-UHFFFAOYSA-N -2 0 297.357 2.556 10 0 CFAERL O=C([O-])[C@H](Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000038439979 174141943 /nfs/dbraw/zinc/14/19/43/174141943.db2.gz UUTKSMWBUAJELT-HZPDHXFCSA-N -2 0 298.338 2.873 10 0 CFAERL COc1cc(-c2ccc(C(=O)[O-])c(F)c2)ccc1C(=O)[O-] ZINC000065354014 175720509 /nfs/dbraw/zinc/72/05/09/175720509.db2.gz YDYGVJGREHDNLG-UHFFFAOYSA-N -2 0 290.246 2.898 10 0 CFAERL O=C([O-])c1ccc(CCc2ccccc2)c(C(=O)[O-])c1 ZINC000039241980 346342456 /nfs/dbraw/zinc/34/24/56/346342456.db2.gz JMGJZLNAZNPQGE-UHFFFAOYSA-N -2 0 270.284 2.868 10 0 CFAERL O=C([O-])C[C@H](C(=O)[O-])c1ccc(C2CCCC2)cc1 ZINC000584600129 348684844 /nfs/dbraw/zinc/68/48/44/348684844.db2.gz PFCQWLBYAFBZHN-ZDUSSCGKSA-N -2 0 262.305 2.987 10 0 CFAERL O=C([O-])c1ccc([C@@H]2CCCCCN2C(=O)[O-])cc1 ZINC000616623718 352388233 /nfs/dbraw/zinc/38/82/33/352388233.db2.gz PWSVCZCPBDMYKJ-LBPRGKRZSA-N -2 0 263.293 2.980 10 0 CFAERL O=C([O-])CSc1ccc(Cl)c(SCC(=O)[O-])c1 ZINC000005749595 304073028 /nfs/dbraw/zinc/07/30/28/304073028.db2.gz GOZVEPUZARWCCR-UHFFFAOYSA-N -2 0 292.765 2.693 10 0 CFAERL O=C([O-])CN(c1ccccc1)c1ccccc1C(=O)[O-] ZINC000005590887 371884036 /nfs/dbraw/zinc/88/40/36/371884036.db2.gz SSERUHHPRWEKSG-UHFFFAOYSA-N -2 0 271.272 2.608 10 0 CFAERL O=C([O-])c1ccc(-c2cnc(Cl)c(C(=O)[O-])c2)cc1 ZINC000065347768 304230687 /nfs/dbraw/zinc/23/06/87/304230687.db2.gz OLNFWCFSFDUJAF-UHFFFAOYSA-N -2 0 277.663 2.798 10 0 CFAERL O=C([O-])c1ccc2c(c1)-c1cccc(C(=O)[O-])c1OCC2 ZINC000199638089 382772183 /nfs/dbraw/zinc/77/21/83/382772183.db2.gz NABMAUDUAPKKHU-UHFFFAOYSA-N -2 0 284.267 2.685 10 0 CFAERL CCc1ccc(CC(=O)[O-])c(OC(F)F)c1[S-] ZINC000575654443 382779080 /nfs/dbraw/zinc/77/90/80/382779080.db2.gz CYGRWRNGPJQEDP-UHFFFAOYSA-N -2 0 262.277 2.766 10 0 CFAERL CCOc1c([S-])ccc(OC(F)F)c1CC(=O)[O-] ZINC000575658849 382780777 /nfs/dbraw/zinc/78/07/77/382780777.db2.gz WZXMSBFGOPKQDI-UHFFFAOYSA-N -2 0 278.276 2.603 10 0 CFAERL CC(C)(C)[C@@]1(C(=O)[O-])C=CC(/C=C/C(=O)[O-])=CC1 ZINC000039117819 393538817 /nfs/dbraw/zinc/53/88/17/393538817.db2.gz QBYBELATFFUJTN-NNTXTVRGSA-N -2 0 250.294 2.631 10 0 CFAERL Cc1sc(C(=O)[O-])c([S-])c1Br ZINC000034288884 171836154 /nfs/dbraw/zinc/83/61/54/171836154.db2.gz LPFKLLYSNXUMBL-UHFFFAOYSA-N -2 0 253.142 2.806 10 0 CFAERL CC(C)(C)c1cc(=O)n(-c2ccccc2C(=O)[O-])[n-]1 ZINC000040711298 174381214 /nfs/dbraw/zinc/38/12/14/174381214.db2.gz XUENMFIMAPXOND-UHFFFAOYSA-N -2 0 260.293 2.524 10 0 CFAERL COc1ccc(-c2cc(F)cc(C(=O)[O-])c2)c(C(=O)[O-])c1 ZINC000065353985 295046831 /nfs/dbraw/zinc/04/68/31/295046831.db2.gz PVQWBBAWMKGCBA-UHFFFAOYSA-N -2 0 290.246 2.898 10 0 CFAERL O=C([O-])c1ccc(CNc2ccc(F)c(C(=O)[O-])c2)cc1 ZINC000082712236 178224753 /nfs/dbraw/zinc/22/47/53/178224753.db2.gz YLNLESJQXINNLT-UHFFFAOYSA-N -2 0 289.262 2.834 10 0 CFAERL O=C([O-])c1ccc2c(c1)OCc1ccc(C(=O)[O-])cc1-2 ZINC000199638034 382772186 /nfs/dbraw/zinc/77/21/86/382772186.db2.gz NRUQGCMXDXRUAP-UHFFFAOYSA-N -2 0 270.240 2.642 10 0 CFAERL CCc1ccc([S-])c(CC(=O)[O-])c1OC(F)F ZINC000575654397 382779165 /nfs/dbraw/zinc/77/91/65/382779165.db2.gz BVXHCQDYUZTGSO-UHFFFAOYSA-N -2 0 262.277 2.766 10 0 CFAERL CCc1cc(CC(=O)[O-])cc(OC(F)F)c1[S-] ZINC000575657268 382780009 /nfs/dbraw/zinc/78/00/09/382780009.db2.gz LAORKDHYCFSQFI-UHFFFAOYSA-N -2 0 262.277 2.766 10 0 CFAERL CCOc1cc([S-])c(OC(F)F)c(C(=O)[O-])c1 ZINC000575657661 382780014 /nfs/dbraw/zinc/78/00/14/382780014.db2.gz NPGCBBCDUBEKGV-UHFFFAOYSA-N -2 0 264.249 2.674 10 0 CFAERL CCOc1cc(OC(F)F)c([S-])cc1C(=O)[O-] ZINC000575659060 382780569 /nfs/dbraw/zinc/78/05/69/382780569.db2.gz ZWNKQLQCNIOYFE-UHFFFAOYSA-N -2 0 264.249 2.674 10 0 CFAERL O=C([O-])Cc1csc(-c2ccc([O-])c(Cl)c2)n1 ZINC000043476922 175054764 /nfs/dbraw/zinc/05/47/64/175054764.db2.gz PKOZULYPLMNNKN-UHFFFAOYSA-N -2 0 269.709 2.796 10 0 CFAERL O=C([O-])c1ccccc1[C@@H](C(=O)[O-])c1ccccc1 ZINC000044226282 175155188 /nfs/dbraw/zinc/15/51/88/175155188.db2.gz WQRQPAHIQRQBNP-ZDUSSCGKSA-N -2 0 256.257 2.601 10 0 CFAERL COc1c(C[C@H](CC(=O)[O-])C(=O)[O-])ccc2ccccc21 ZINC000039003006 346340477 /nfs/dbraw/zinc/34/04/77/346340477.db2.gz LRMINBZTVKBOCM-GFCCVEGCSA-N -2 0 288.299 2.566 10 0 CFAERL O=C(N/N=C/c1c(O)cccc1Cl)c1ccccc1O ZINC000114390662 347772166 /nfs/dbraw/zinc/77/21/66/347772166.db2.gz ZEMSCTVRVWMBAL-LZYBPNLTSA-N -2 0 290.706 2.515 10 0 CFAERL O=C([O-])C[C@H](Cc1cccc2ccccc21)C(=O)[O-] ZINC000081957796 539784770 /nfs/dbraw/zinc/78/47/70/539784770.db2.gz IAQHIBLUEJOQEX-LBPRGKRZSA-N -2 0 258.273 2.558 10 0 CFAERL O=C([O-])c1ccccc1[C@H]1CCCN(C(=O)[O-])CC1 ZINC000616603611 352381241 /nfs/dbraw/zinc/38/12/41/352381241.db2.gz ZJUSBCVZOVJTTJ-JTQLQIEISA-N -2 0 263.293 2.632 10 0 CFAERL O=C([O-])c1ccc(-c2ccc(C(=O)[O-])c(F)c2)c(O)c1 ZINC000065354000 304230184 /nfs/dbraw/zinc/23/01/84/304230184.db2.gz UQLIMYFJHZNUHF-UHFFFAOYSA-N -2 0 276.219 2.595 10 0 CFAERL CCc1cc([S-])cc(CC(=O)[O-])c1OC(F)F ZINC000575656263 382779725 /nfs/dbraw/zinc/77/97/25/382779725.db2.gz SFEWEAQSYWHQJK-UHFFFAOYSA-N -2 0 262.277 2.766 10 0 CFAERL O=C([O-])Cc1cccc(OC(F)(F)F)c1[S-] ZINC000616579979 383142079 /nfs/dbraw/zinc/14/20/79/383142079.db2.gz RWVCSENMJXRRKG-UHFFFAOYSA-N -2 0 252.213 2.501 10 0 CFAERL O=C([O-])c1cccc(-c2cnc(Cl)cc2C(=O)[O-])c1 ZINC000065347753 304255113 /nfs/dbraw/zinc/25/51/13/304255113.db2.gz IUVNZEPGGVCBLM-UHFFFAOYSA-N -2 0 277.663 2.798 10 0 CFAERL CC(C)(C)[C@]1(C(=O)[O-])C=CC(/C=C/C(=O)[O-])=CC1 ZINC000039117820 393538750 /nfs/dbraw/zinc/53/87/50/393538750.db2.gz QBYBELATFFUJTN-ISZGNANSSA-N -2 0 250.294 2.631 10 0 CFAERL Nc1ccc(Sc2ccc(C(=O)[O-])cc2)cc1C(=O)[O-] ZINC000584597156 397585751 /nfs/dbraw/zinc/58/57/51/397585751.db2.gz HJRITDOGKGGCHY-UHFFFAOYSA-N -2 0 289.312 2.816 10 0 CFAERL CCn1c(C)c(C(=O)[O-])c(C(=O)[O-])c1Cc1ccccc1 ZINC000006425761 170200403 /nfs/dbraw/zinc/20/04/03/170200403.db2.gz VXEACWRQQKJMQE-UHFFFAOYSA-N -2 0 287.315 2.804 10 0 CFAERL O=C([O-])c1ccc(CSc2ccc(C(=O)[O-])cc2)o1 ZINC000037429580 173200025 /nfs/dbraw/zinc/20/00/25/173200025.db2.gz KZYQUGZKPVFPCF-UHFFFAOYSA-N -2 0 278.285 2.968 10 0 CFAERL O=C([O-])C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)[O-] ZINC000147064480 347947128 /nfs/dbraw/zinc/94/71/28/347947128.db2.gz SXTSGTRQFYGLFL-AWEZNQCLSA-N -2 0 286.283 2.660 10 0 CFAERL O=C([O-])c1ccccc1[C@@H]1CCCCCN1C(=O)[O-] ZINC000616623642 352387710 /nfs/dbraw/zinc/38/77/10/352387710.db2.gz OHLAGDTXOGPTTF-LBPRGKRZSA-N -2 0 263.293 2.980 10 0 CFAERL CCOc1cc(C(=O)[O-])c(OC(F)F)cc1[S-] ZINC000575657711 382780023 /nfs/dbraw/zinc/78/00/23/382780023.db2.gz OGXNMHJMUBOZAV-UHFFFAOYSA-N -2 0 264.249 2.674 10 0 CFAERL CCOc1cc(OC(F)F)cc([S-])c1CC(=O)[O-] ZINC000575658644 382780371 /nfs/dbraw/zinc/78/03/71/382780371.db2.gz VXOZEDLMWAFDGM-UHFFFAOYSA-N -2 0 278.276 2.603 10 0 CFAERL CCOc1cc([S-])c(CC(=O)[O-])cc1OC(F)F ZINC000575659000 382780619 /nfs/dbraw/zinc/78/06/19/382780619.db2.gz YSNVSBSAOWKOHM-UHFFFAOYSA-N -2 0 278.276 2.603 10 0 CFAERL O=C([O-])c1ccc(Cl)c([O-])c1Br ZINC000575675346 382784667 /nfs/dbraw/zinc/78/46/67/382784667.db2.gz IJCDRGXPJGKLMW-UHFFFAOYSA-N -2 0 251.463 2.506 10 0 CFAERL O=C([O-])Cc1cccc([S-])c1OC(F)(F)F ZINC000616580254 383142095 /nfs/dbraw/zinc/14/20/95/383142095.db2.gz WBQJKZANJQUFQP-UHFFFAOYSA-N -2 0 252.213 2.501 10 0 CFAERL O=C([O-])c1ccc(F)c(-c2cnc(Cl)cc2C(=O)[O-])c1 ZINC000065348441 304245002 /nfs/dbraw/zinc/24/50/02/304245002.db2.gz 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