smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1c2ccc([O-])cc2occ1-c1cc2c(c(O)c1)OCO2 ZINC000014759065 560225663 /nfs/dbraw/zinc/22/56/63/560225663.db2.gz BWIIKTOZYRGJBS-UHFFFAOYSA-N -1 0 298.250 2.600 1 0 in-vitro CFAFRM Cn1[n-]c(COc2cc(Cl)cc(Cl)c2)cc1=O ZINC000095555369 185008661 /nfs/dbraw/zinc/00/86/61/185008661.db2.gz QPQKGGZZGRMRMR-UHFFFAOYSA-N -1 0 273.119 2.599 1 0 CFAFRM CC(=O)c1c(-c2ccccc2)[n-]n(-c2ccccc2)c1=O ZINC000101975997 185765297 /nfs/dbraw/zinc/76/52/97/185765297.db2.gz CXINPGCDHACUOD-HNNXBMFYSA-N -1 0 278.311 2.643 1 0 CFAFRM Cc1cc(C)n([C@@H](CC(=O)c2ccc(C)cc2)C(=O)[O-])n1 ZINC000002485447 169794665 /nfs/dbraw/zinc/79/46/65/169794665.db2.gz DRXJZCLVFHFYLN-AWEZNQCLSA-N -1 0 286.331 2.707 1 0 CFAFRM CC(C)CC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)[O-] ZINC000026026840 171471442 /nfs/dbraw/zinc/47/14/42/171471442.db2.gz GWBLSCPBZYDXDC-PAKSIRSJSA-N -1 0 253.342 2.553 1 0 CFAFRM CC(C)COc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1 ZINC000026572653 171492413 /nfs/dbraw/zinc/49/24/13/171492413.db2.gz LEPCFJPXFKDCQE-GFCCVEGCSA-N -1 0 279.361 2.616 1 0 CFAFRM O=C([O-])Cc1ccccc1-c1ccn(C(F)F)c(=O)c1 ZINC000045365280 175362429 /nfs/dbraw/zinc/36/24/29/175362429.db2.gz XKRBPLZNUMPEOG-UHFFFAOYSA-N -1 0 279.242 2.538 1 0 CFAFRM CC1=C[C@H]2[C@@H](CC1)C(C(=O)[O-])=CC[C@@H]2[C@@H](C)CO ZINC000049525695 520887986 /nfs/dbraw/zinc/88/79/86/520887986.db2.gz XBUHBZLIZBPSET-KZVDOYCCSA-N -1 0 250.338 2.618 1 0 CFAFRM O=c1cc(-c2cccnc2)cc(-c2ccccc2)n1[O-] ZINC000095558535 185009722 /nfs/dbraw/zinc/00/97/22/185009722.db2.gz ROTHRBCMRKGDQE-UHFFFAOYSA-N -1 0 264.284 2.815 1 0 CFAFRM COc1ccc(O)c(-c2coc3cc([O-])ccc3c2=O)c1 ZINC000012153448 290856189 /nfs/dbraw/zinc/85/61/89/290856189.db2.gz RKJOOKNTHXOANR-UHFFFAOYSA-N -1 0 284.267 2.880 1 0 biogenic,in-vitro CFAFRM Cc1ccccc1[C@@](C)(O)[C@@]1(C(=O)[O-])C=CC=CC1 ZINC000205464190 397616249 /nfs/dbraw/zinc/61/62/49/397616249.db2.gz PEFXRUPDOFDSFM-CVEARBPZSA-N -1 0 258.317 2.790 2 0 CFAFRM O=C([O-])CCc1c(CO)[nH]c2cc(Cl)cc(Cl)c21 ZINC000013490383 170555939 /nfs/dbraw/zinc/55/59/39/170555939.db2.gz MEKPSAMPTYQJTA-UHFFFAOYSA-N -1 0 288.130 2.984 1 0 CFAFRM CC(C)(OCc1ccc(Br)cc1)C(=O)[O-] ZINC000028022668 171545711 /nfs/dbraw/zinc/54/57/11/171545711.db2.gz GYJMARGTOAZSNO-UHFFFAOYSA-N -1 0 273.126 2.829 1 0 CFAFRM COc1ccc(-c2ccc(-n3cc(C(=O)[O-])cn3)nc2)cc1 ZINC000040584767 174345591 /nfs/dbraw/zinc/34/55/91/174345591.db2.gz MIZVUJCCUVZBTH-UHFFFAOYSA-N -1 0 295.298 2.641 1 0 CFAFRM O=C([O-])C[C@@H](O)CCc1ccc(-c2ccncc2)cc1 ZINC000045291649 175354679 /nfs/dbraw/zinc/35/46/79/175354679.db2.gz TZHJNXZNYZBVDK-HNNXBMFYSA-N -1 0 271.316 2.517 1 0 CFAFRM C[C@@H](CC(=O)C[C@@]1(C)C2C[C@@H]3[C@H](C2)C31C)C(=O)[O-] ZINC000104367271 571842898 /nfs/dbraw/zinc/84/28/98/571842898.db2.gz PJKNORSNWWYCMC-RVUBFLPRSA-N -1 0 250.338 2.739 1 0 endogenous,in-man CFAFRM C/C=C/c1cc(=O)c2c(CC(C)=O)cc([O-])cc2o1 ZINC000095556466 185009710 /nfs/dbraw/zinc/00/97/10/185009710.db2.gz BJRWVWBCAXJUDU-ONEGZZNKSA-N -1 0 258.273 2.663 1 0 CFAFRM COc1ccc(-c2c(C)[n-]n3c2nc2c(c3=O)CCC2)cc1 ZINC000103523718 185849026 /nfs/dbraw/zinc/84/90/26/185849026.db2.gz PXUXXCHQPWWACC-UHFFFAOYSA-N -1 0 295.342 2.908 1 0 CFAFRM CC(=O)N1[C@H](C(=O)[O-])C(C)(C)S[C@H]1c1ccc(C)cc1 ZINC000006503579 170207703 /nfs/dbraw/zinc/20/77/03/170207703.db2.gz OOKWFQQDDHURHZ-OLZOCXBDSA-N -1 0 293.388 2.821 1 0 CFAFRM C/C=C(\NC(=O)c1ccc2ccccc2c1)C(=O)[O-] ZINC000026025876 171471374 /nfs/dbraw/zinc/47/13/74/171471374.db2.gz MGDAFIUNLCUZBU-SILLCRNTSA-N -1 0 255.273 2.558 1 0 CFAFRM COc1ccc(C(=O)c2c(C)cc3n2CC[C@@H]3C(=O)[O-])cc1 ZINC000027894992 171537257 /nfs/dbraw/zinc/53/72/57/171537257.db2.gz INHATMCOMRCALJ-ZDUSSCGKSA-N -1 0 299.326 2.608 1 0 CFAFRM c1ccc([N-]c2nc(Nc3ccccn3)ns2)nc1 ZINC000040379324 174250070 /nfs/dbraw/zinc/25/00/70/174250070.db2.gz MJCJQQIGIUDHML-UHFFFAOYSA-N -1 0 270.321 2.815 1 0 CFAFRM CCCCc1c([O-])n(Cc2ccccc2)c2nccn2c1=O ZINC000040631589 174358458 /nfs/dbraw/zinc/35/84/58/174358458.db2.gz CVKRFLZTZIYUIT-UHFFFAOYSA-N -1 0 297.358 2.593 1 0 CFAFRM O=C([O-])c1n[nH]c2c1C[C@@H](c1c(F)cccc1F)CC2 ZINC000042922360 174917273 /nfs/dbraw/zinc/91/72/73/174917273.db2.gz INDRAENKCMLXOC-ZETCQYMHSA-N -1 0 278.258 2.659 1 0 CFAFRM O=C([O-])c1cn(Cc2ccccc2)c2cccc(F)c2c1=O ZINC000045351874 175361621 /nfs/dbraw/zinc/36/16/21/175361621.db2.gz HAKVYHOVTZUCLI-UHFFFAOYSA-N -1 0 297.285 2.887 1 0 CFAFRM Cc1ccccc1NC(=O)[C@@H]1[C@@H]2C=C[C@@H]([C@@H]3C[C@@H]32)[C@@H]1C(=O)[O-] ZINC000013154356 302105772 /nfs/dbraw/zinc/10/57/72/302105772.db2.gz HQGWLWWXSRABAP-NXNLJZTQSA-N -1 0 297.354 2.702 1 0 CFAFRM CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)CCC(=O)[O-] ZINC000100779849 574418870 /nfs/dbraw/zinc/41/88/70/574418870.db2.gz BLILOGGUTRWFNI-TUAOUCFPSA-N -1 0 256.342 2.855 1 0 endogenous,in-man CFAFRM CCCCCc1cc(=O)oc2nc(C(F)F)[n-]c(=O)c12 ZINC000066097239 520321212 /nfs/dbraw/zinc/32/12/12/520321212.db2.gz NHAKVIYYEYMPDA-UHFFFAOYSA-N -1 0 284.262 2.959 1 0 CFAFRM C[C@H](CC(=O)C[C@@]1(C)C2C[C@@H]3[C@H](C2)C31C)C(=O)[O-] ZINC000104367278 571842874 /nfs/dbraw/zinc/84/28/74/571842874.db2.gz PJKNORSNWWYCMC-HVARQYTBSA-N -1 0 250.338 2.739 1 0 endogenous,in-man CFAFRM Cc1ccc(C(=O)Nc2cccc(C)n2)c(C(=O)[O-])c1 ZINC000103233741 185818598 /nfs/dbraw/zinc/81/85/98/185818598.db2.gz ISJUGEUIJOHRQC-UHFFFAOYSA-N -1 0 270.288 2.649 1 0 CFAFRM O=C([O-])c1n[nH]c2c1C[C@H](c1c(F)cccc1F)CC2 ZINC000042922358 174917011 /nfs/dbraw/zinc/91/70/11/174917011.db2.gz INDRAENKCMLXOC-SSDOTTSWSA-N -1 0 278.258 2.659 1 0 CFAFRM O=C([O-])[C@H](Cc1ccccc1)Oc1cccc(F)c1 ZINC000073310475 176466008 /nfs/dbraw/zinc/46/60/08/176466008.db2.gz XDSIRAXLOMQZKJ-AWEZNQCLSA-N -1 0 260.264 2.900 1 0 CFAFRM Cc1cc(O)c2c(c1)C[C@H]1CC(=O)CC(=O)C1=C2[O-] ZINC000085504873 560074791 /nfs/dbraw/zinc/07/47/91/560074791.db2.gz YHUOZCXVROYNPG-XPTSAGLGSA-N -1 0 258.273 2.569 1 0 biogenic,in-vitro CFAFRM COc1c(CC=C(C)C)c([O-])c(C=O)c(O)c1C(C)=O ZINC000013307181 560213980 /nfs/dbraw/zinc/21/39/80/560213980.db2.gz KWPIOSOVDGRDPO-UHFFFAOYSA-N -1 0 278.304 2.630 1 0 biogenic,in-vitro CFAFRM CCN(C)C(=O)Oc1ccc2c(c1)NC[C@H]2CCC(=O)[O-] ZINC000095564509 185010732 /nfs/dbraw/zinc/01/07/32/185010732.db2.gz TXIUZNGEJNTQQU-SNVBAGLBSA-N -1 0 292.335 2.511 1 0 CFAFRM Cc1ccc(NC(=O)NOCCCCCC(=O)[O-])cc1 ZINC000095595507 185015072 /nfs/dbraw/zinc/01/50/72/185015072.db2.gz XRUXDVFBCIDXOY-UHFFFAOYSA-N -1 0 280.324 2.693 1 0 CFAFRM O=C([O-])c1ccc(-c2cc(O)c3c(=O)cccc-3o2)cc1 ZINC000096922786 185130972 /nfs/dbraw/zinc/13/09/72/185130972.db2.gz QQHLULOHMMCVMA-UHFFFAOYSA-N -1 0 282.251 2.864 1 0 CFAFRM CCOC(=O)C1=C([O-])c2c(C)cc(C)nc2SCC1 ZINC000103181371 185813779 /nfs/dbraw/zinc/81/37/79/185813779.db2.gz WITJXGBDOTZVRL-JTQLQIEISA-N -1 0 279.361 2.556 1 0 CFAFRM Cc1cccc(NC(=O)c2c(C)cccc2C(=O)[O-])n1 ZINC000103233765 185818220 /nfs/dbraw/zinc/81/82/20/185818220.db2.gz MUUAPDNSQIBYPT-UHFFFAOYSA-N -1 0 270.288 2.649 1 0 CFAFRM O=C([O-])c1ccc([S@](=O)c2ccc(Cl)cc2)cn1 ZINC000169338965 188659784 /nfs/dbraw/zinc/65/97/84/188659784.db2.gz XLDFCDAWGCTKAW-GOSISDBHSA-N -1 0 281.720 2.600 1 0 CFAFRM S=c1[n-]n2c(COc3ccc(Cl)cc3)nnc2s1 ZINC000006536026 170211067 /nfs/dbraw/zinc/21/10/67/170211067.db2.gz HWOAQZBIJPMRLH-UHFFFAOYSA-N -1 0 298.780 2.707 1 0 CFAFRM O=C([O-])C[S@](=O)CCc1ccc(-c2ccccc2)cc1 ZINC000045287866 175353929 /nfs/dbraw/zinc/35/39/29/175353929.db2.gz JPUWBNMOSGBVRW-FQEVSTJZSA-N -1 0 288.368 2.729 1 0 in-vivo CFAFRM O=C([O-])Cc1cccc(-c2ccn(C(F)F)c(=O)c2)c1 ZINC000045394507 175376179 /nfs/dbraw/zinc/37/61/79/175376179.db2.gz KRTMRSASIKEPSY-UHFFFAOYSA-N -1 0 279.242 2.538 1 0 CFAFRM CC(C)[C@H]1CC[C@]2(C)[C@H]3CC[C@H](C(=O)[O-])[C@H](O3)[C@H]12 ZINC000072111185 176317381 /nfs/dbraw/zinc/31/73/81/176317381.db2.gz AXMBGSMQXLXOCB-YZDFOLFKSA-N -1 0 252.354 2.937 1 0 CFAFRM Cc1[nH]nc(C(=O)[O-])c1Cc1ccc2ccccc2n1 ZINC000095557690 185008864 /nfs/dbraw/zinc/00/88/64/185008864.db2.gz DSGAXEDAADRTLY-UHFFFAOYSA-N -1 0 267.288 2.555 1 0 CFAFRM Cc1cc(C(=O)[O-])cc2nc(Cl)nc(Cl)c12 ZINC000071606941 346922291 /nfs/dbraw/zinc/92/22/91/346922291.db2.gz PYHMZJVJYXMPBZ-UHFFFAOYSA-N -1 0 257.076 2.943 2 0 CFAFRM CCOC(=O)C(C)=C([O-])c1nccc2ccccc21 ZINC000084670071 178912058 /nfs/dbraw/zinc/91/20/58/178912058.db2.gz VOAJPDKSDVEQBX-JTQLQIEISA-N -1 0 257.289 2.617 1 0 CFAFRM CC/C(=C\c1cc(Cl)ccc1OCC(=O)[O-])[N+](=O)[O-] ZINC000169340558 188659577 /nfs/dbraw/zinc/65/95/77/188659577.db2.gz AMWKZMZIXDDMNG-UXBLZVDNSA-N -1 0 285.683 2.831 1 0 CFAFRM Cc1ccccc1[C@](C)(O)[C@]1(C(=O)[O-])C=CC=CC1 ZINC000205464206 397616369 /nfs/dbraw/zinc/61/63/69/397616369.db2.gz PEFXRUPDOFDSFM-JKSUJKDBSA-N -1 0 258.317 2.790 2 0 CFAFRM C[C@@H]1C[C@@](O)(CC(=O)[O-])c2c(Cl)cc(Cl)cc2O1 ZINC000013456140 170551628 /nfs/dbraw/zinc/55/16/28/170551628.db2.gz YHYJSPXDPMUAFN-SREIQFSDSA-N -1 0 291.130 2.827 1 0 CFAFRM Cc1cc2n(c1C(=O)c1ccc(F)cc1)CC[C@H]2C(=O)[O-] ZINC000027901081 171537939 /nfs/dbraw/zinc/53/79/39/171537939.db2.gz PPOOQRCQQGZVGL-GFCCVEGCSA-N -1 0 287.290 2.739 1 0 CFAFRM O=C([O-])c1cccc2c1N[C@@H](c1ccccc1)CO2 ZINC000029311750 171592830 /nfs/dbraw/zinc/59/28/30/171592830.db2.gz LKILFGIVBAMPEC-GFCCVEGCSA-N -1 0 255.273 2.930 1 0 CFAFRM Cc1c2c(c(C)c(O)c1C)S[C@H](CCC(=O)[O-])O2 ZINC000029316820 171593177 /nfs/dbraw/zinc/59/31/77/171593177.db2.gz NVSUBJYJEMTJRL-SNVBAGLBSA-N -1 0 268.334 2.993 1 0 CFAFRM CC[C@@]1(CC(=O)[O-])OCCc2c3cc(F)ccc3[nH]c21 ZINC000039198727 174165819 /nfs/dbraw/zinc/16/58/19/174165819.db2.gz PMKQPJYIXMBXBS-HNNXBMFYSA-N -1 0 277.295 2.960 1 0 CFAFRM CCNC(=O)c1c(=O)[n-]sc1Nc1ccc(C)cc1 ZINC000040565419 174337206 /nfs/dbraw/zinc/33/72/06/174337206.db2.gz LTMZLKWQPAFKRW-UHFFFAOYSA-N -1 0 277.349 2.650 1 0 CFAFRM Cc1nc2cc(OCc3cc(C(=O)[O-])no3)ccc2s1 ZINC000045252887 175336624 /nfs/dbraw/zinc/33/66/24/175336624.db2.gz YVKABHUUVVKGJT-UHFFFAOYSA-N -1 0 290.300 2.870 1 0 CFAFRM Cc1cc(=O)n(C(=O)[C@H](C)Oc2ccc3ccccc3c2)[n-]1 ZINC000045286391 175353465 /nfs/dbraw/zinc/35/34/65/175353465.db2.gz JFKWHDMMTKGBLR-LBPRGKRZSA-N -1 0 296.326 2.742 1 0 CFAFRM COc1ccc2sc(S[C@H](C)C(=O)[O-])nc2c1 ZINC000045286962 175354208 /nfs/dbraw/zinc/35/42/08/175354208.db2.gz ZODJAFFPCGRBAV-ZCFIWIBFSA-N -1 0 269.347 2.870 1 0 CFAFRM CC1(C)CCC[C@H]2[C@H](CC(=O)[O-])C(CO)=CC[C@@H]21 ZINC000069482193 560078306 /nfs/dbraw/zinc/07/83/06/560078306.db2.gz BQGCOWVVISEYKL-XQQFMLRXSA-N -1 0 252.354 2.842 1 0 biogenic,in-vitro CFAFRM C/C(=C\[C@@H]1CC[C@@H](C)[C@H]2C1=C(C)C[C@H]2O)C(=O)[O-] ZINC000013783203 571704490 /nfs/dbraw/zinc/70/44/90/571704490.db2.gz XJNQXTISSHEQKD-CTDANYSGSA-N -1 0 250.338 2.761 1 0 endogenous,in-man CFAFRM C[C@@H](C(=O)[O-])c1cc(O)c2c(c1)CCc1ccccc1C2=O ZINC000026401111 581094806 /nfs/dbraw/zinc/09/48/06/581094806.db2.gz NTAPIDGZYXWUBJ-SNVBAGLBSA-N -1 0 296.322 2.910 1 0 CFAFRM C[C@@H](SC(=S)N(C)Cc1cccs1)C(=O)[O-] ZINC000005071301 170063841 /nfs/dbraw/zinc/06/38/41/170063841.db2.gz CREXPIAIZFTJSP-SSDOTTSWSA-N -1 0 275.420 2.671 3 0 CFAFRM O=C([O-])Cn1ccc(C(=O)c2ccn(-c3ccccc3)c2)c1 ZINC000013493081 170556934 /nfs/dbraw/zinc/55/69/34/170556934.db2.gz KXMFFRZQZOEAML-UHFFFAOYSA-N -1 0 294.310 2.594 1 0 CFAFRM Cc1ccccc1C(=O)c1ccc2n1CC[C@H]2C(=O)[O-] ZINC000025994176 171469838 /nfs/dbraw/zinc/46/98/38/171469838.db2.gz XZDNBSYTXJNDNK-GFCCVEGCSA-N -1 0 269.300 2.599 1 0 CFAFRM Cc1cc2n(c1C(=O)c1ccccc1)CC[C@@H]2C(=O)[O-] ZINC000027903018 171537832 /nfs/dbraw/zinc/53/78/32/171537832.db2.gz WKLDPSRLGSAAPU-LBPRGKRZSA-N -1 0 269.300 2.599 1 0 CFAFRM CSc1cc(CC(=O)[O-])n(C)c1C(=O)c1ccccc1 ZINC000028225917 171551388 /nfs/dbraw/zinc/55/13/88/171551388.db2.gz GAIYLNFUPPLXIG-UHFFFAOYSA-N -1 0 289.356 2.605 1 0 CFAFRM CCn1c(=O)c2cc(C(=O)[O-])cn2c2cc(Cl)ccc21 ZINC000034216352 171834432 /nfs/dbraw/zinc/83/44/32/171834432.db2.gz NOTLDFIOCFYWNW-UHFFFAOYSA-N -1 0 290.706 2.626 1 0 CFAFRM Cc1ccc(C[C@H](NC(=O)c2ccc(C)cc2)C(=O)[O-])cc1 ZINC000041497295 174562089 /nfs/dbraw/zinc/56/20/89/174562089.db2.gz QJNMRUFDHDGABS-INIZCTEOSA-N -1 0 297.354 2.729 3 0 CFAFRM COc1ccc(-c2coc3cc([O-])ccc3c2=O)c(OC)n1 ZINC000045283482 175353443 /nfs/dbraw/zinc/35/34/43/175353443.db2.gz NACZMHQSCCHGDF-UHFFFAOYSA-N -1 0 299.282 2.578 1 0 CFAFRM O=C([O-])c1c(O)cccc1OCc1ccc(F)cc1 ZINC000072106464 176316371 /nfs/dbraw/zinc/31/63/71/176316371.db2.gz ONZKVYCAPPOXFX-UHFFFAOYSA-N -1 0 262.236 2.809 1 0 CFAFRM CC(=O)N[C@H](C)C12C[C@@H]3C[C@@H](CC(CC(=O)[O-])(C3)C1)C2 ZINC000002836513 278166374 /nfs/dbraw/zinc/16/63/74/278166374.db2.gz FILJOBLEUYFETE-FGPRIRETSA-N -1 0 279.380 2.572 1 0 CFAFRM Cc1cc(=O)c2c([O-])c(O)c(-c3ccc(O)cc3)oc-2c1 ZINC000069482026 560078449 /nfs/dbraw/zinc/07/84/49/560078449.db2.gz NKFJZZYKNIWZFC-UHFFFAOYSA-N -1 0 284.267 2.885 1 0 biogenic,in-vitro CFAFRM C/C(=C\[C@H]1CC[C@H](C)[C@H]2C1=C(C)C[C@H]2O)C(=O)[O-] ZINC000013783206 571704592 /nfs/dbraw/zinc/70/45/92/571704592.db2.gz XJNQXTISSHEQKD-WRYOOMPLSA-N -1 0 250.338 2.761 1 0 endogenous,in-man CFAFRM O=c1[nH]c(=S)nc2cc(-c3ccc(Cl)cc3)[n-]n21 ZINC000096928233 185131992 /nfs/dbraw/zinc/13/19/92/185131992.db2.gz QOSNYBQJVZPLSO-UHFFFAOYSA-N -1 0 278.724 2.813 1 0 CFAFRM Cc1cccc(C)c1NC(=O)CCc1n[n-]c(=S)o1 ZINC000006491258 170206142 /nfs/dbraw/zinc/20/61/42/170206142.db2.gz VMQMRUFAPLEUEQ-UHFFFAOYSA-N -1 0 277.349 2.920 1 0 CFAFRM COc1ccc(Br)c2oc(=S)cc([O-])c12 ZINC000008680113 170345163 /nfs/dbraw/zinc/34/51/63/170345163.db2.gz SADWKRBFCUJPLB-UHFFFAOYSA-N -1 0 287.134 2.853 3 0 CFAFRM CCCC[C@@H](CC)CNC(=O)[C@@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)[O-] ZINC000013153649 170537746 /nfs/dbraw/zinc/53/77/46/170537746.db2.gz LDANTJAENASOOT-KHMAMNHCSA-N -1 0 293.407 2.842 1 0 CFAFRM CC[C@]1(CC(=O)[O-])OCCc2c3cccc(OC)c3[nH]c21 ZINC000039198786 174165448 /nfs/dbraw/zinc/16/54/48/174165448.db2.gz CJVBTTVRMUBYHX-MRXNPFEDSA-N -1 0 289.331 2.829 1 0 CFAFRM Cc1c(CC(=O)[O-])cccc1-c1ccn(C(F)F)c(=O)c1 ZINC000045358499 175362387 /nfs/dbraw/zinc/36/23/87/175362387.db2.gz DIYJQUPTYJFNLF-UHFFFAOYSA-N -1 0 293.269 2.846 1 0 CFAFRM O=[P@@]([O-])(O)Cc1cc(-c2ccc(F)cc2)ccn1 ZINC000072109634 176317316 /nfs/dbraw/zinc/31/73/16/176317316.db2.gz 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Cc1[n-]n(-c2ccccc2)c(=O)c1C(=O)c1cccc(F)c1 ZINC000103921628 185861161 /nfs/dbraw/zinc/86/11/61/185861161.db2.gz DDSLGEDOTIWVKB-UHFFFAOYSA-N -1 0 296.301 2.844 3 0 CFAFRM CC12CC3(C)CC(C)(C1)CC([C@H](O)C(=O)[O-])(C2)C3 ZINC000005757401 170137578 /nfs/dbraw/zinc/13/75/78/170137578.db2.gz RFWQNTZBNXRVDC-CZSKLPPPSA-N -1 0 252.354 2.819 1 0 CFAFRM Cn1c(COc2cccc(CC(=O)[O-])c2)nc2ccccc21 ZINC000026492669 171487873 /nfs/dbraw/zinc/48/78/73/171487873.db2.gz BVBBWZJOJAKBGB-UHFFFAOYSA-N -1 0 296.326 2.779 1 0 CFAFRM O=C([O-])C(=O)Cc1cc(OCc2ccc(F)cc2)ccn1 ZINC000028649789 171569280 /nfs/dbraw/zinc/56/92/80/171569280.db2.gz JLCSKPULRKPIQG-ZSOIEALJSA-N -1 0 289.262 2.783 1 0 CFAFRM CC[C@]1(CC(=O)[O-])OCCc2c3cc(F)ccc3[nH]c21 ZINC000039198729 174165431 /nfs/dbraw/zinc/16/54/31/174165431.db2.gz PMKQPJYIXMBXBS-OAHLLOKOSA-N -1 0 277.295 2.960 1 0 CFAFRM O=C([O-])CCCn1ccc(C(=O)c2ccccc2)c1 ZINC000045338187 175360817 /nfs/dbraw/zinc/36/08/17/175360817.db2.gz DMGGHIOFOITOLX-UHFFFAOYSA-N -1 0 257.289 2.584 1 0 in-vivo CFAFRM Cc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@@H]4C[C@@H]43)[C@@H]2C(=O)[O-])c1 ZINC000013111036 170531675 /nfs/dbraw/zinc/53/16/75/170531675.db2.gz SGZYQAYFUHQODN-TWHJKIGZSA-N -1 0 297.354 2.702 1 0 CFAFRM CCc1cc(Br)c2c(=O)cc(C(=O)[O-])[nH]c2c1 ZINC000013821203 170598724 /nfs/dbraw/zinc/59/87/24/170598724.db2.gz AYRLZDFWLDKEIA-UHFFFAOYSA-N -1 0 296.120 2.551 1 0 CFAFRM O=C([O-])CCc1ccc(NCc2cccnc2)cc1 ZINC000014979000 170651422 /nfs/dbraw/zinc/65/14/22/170651422.db2.gz CBBPSLLCAQJKAN-UHFFFAOYSA-N -1 0 256.305 2.711 1 0 CFAFRM O=C([O-])[C@@H]1Cc2ccc(C(=O)c3ccc(Cl)cc3)n2C1 ZINC000025997098 171469612 /nfs/dbraw/zinc/46/96/12/171469612.db2.gz OXSPDFAQTOQHHJ-SNVBAGLBSA-N -1 0 289.718 2.629 1 0 CFAFRM O=C([O-])c1nc2ccc3ccccc3n2c1Br ZINC000040465083 174274607 /nfs/dbraw/zinc/27/46/07/174274607.db2.gz BYICYNKWHXJRRS-UHFFFAOYSA-N -1 0 291.104 2.948 1 0 CFAFRM C[C@H](Nc1cccc(C(=O)c2ccccc2)c1)C(=O)[O-] ZINC000053064436 525666536 /nfs/dbraw/zinc/66/65/36/525666536.db2.gz VSLOHNFBBSHFKP-NSHDSACASA-N -1 0 269.300 2.803 1 0 CFAFRM O=c1cc(CC2CCC2)c2c(=O)[n-]c(C(F)F)nc2o1 ZINC000066074465 527476260 /nfs/dbraw/zinc/47/62/60/527476260.db2.gz SPGWRQGMAGIRPX-UHFFFAOYSA-N -1 0 282.246 2.569 1 0 CFAFRM O=c1c2ccc([O-])cc2occ1-c1ccc2c(c1O)OCO2 ZINC000013546348 560103610 /nfs/dbraw/zinc/10/36/10/560103610.db2.gz GRMSSCUVELGNHC-UHFFFAOYSA-N -1 0 298.250 2.600 1 0 endogenous,in-man CFAFRM O=C([O-])[C@H]1Nc2ccc(C(F)(F)F)cc2[C@@H]2OCC[C@@H]21 ZINC000169357223 188660739 /nfs/dbraw/zinc/66/07/39/188660739.db2.gz IDLFKXPQOUGXNN-PPKCKEKNSA-N -1 0 287.237 2.662 1 0 CFAFRM O=C([O-])c1cnn(-c2ccccc2)c1-c1ccncc1 ZINC000006745559 170238830 /nfs/dbraw/zinc/23/88/30/170238830.db2.gz ROZFMYMLTVZRMN-UHFFFAOYSA-N -1 0 265.272 2.633 3 0 CFAFRM Cc1c(C)n(C)c(C(=O)[O-])c1/C=C/C(=O)Nc1ccccc1 ZINC000013778862 170592981 /nfs/dbraw/zinc/59/29/81/170592981.db2.gz ZOCBMANIKIGIIW-MDZDMXLPSA-N -1 0 298.342 2.992 1 0 CFAFRM CCOc1cccc(C(=O)c2ccc3n2CC[C@@H]3C(=O)[O-])c1 ZINC000025998331 171469749 /nfs/dbraw/zinc/46/97/49/171469749.db2.gz VJLIYMURHXDXEM-ZDUSSCGKSA-N -1 0 299.326 2.690 1 0 CFAFRM CCc1cc(Cn2nc(C(=O)[O-])cc2-c2ccccc2)on1 ZINC000036384175 172628057 /nfs/dbraw/zinc/62/80/57/172628057.db2.gz DOTQEWZMWSSHNR-UHFFFAOYSA-N -1 0 297.314 2.847 3 0 CFAFRM CC(C)SC1=Nc2cc(Cl)ccc2S(=O)(=O)[N-]1 ZINC000071317883 176122220 /nfs/dbraw/zinc/12/22/20/176122220.db2.gz LDRMCAMEMVUECF-UHFFFAOYSA-N -1 0 290.797 2.952 1 0 CFAFRM COC[C@@]1(O)C[C@@]23C(=C1C(=O)[O-])C[C@@H](CC[C@H]2C)C3(C)C ZINC000085549031 560072098 /nfs/dbraw/zinc/07/20/98/560072098.db2.gz FXHYJUYTBCLABS-BBHZHJQOSA-N -1 0 294.391 2.611 1 0 biogenic,in-vitro CFAFRM CCCCCOc1cc(C(C)=O)ccc1[N-]S(C)(=O)=O ZINC000082150039 177924359 /nfs/dbraw/zinc/92/43/59/177924359.db2.gz DKCSNRRDNAYJEF-UHFFFAOYSA-N -1 0 299.392 2.830 1 0 CFAFRM O=c1[nH]c(=S)nc2c(-c3ccc(Cl)cc3)c[n-]n21 ZINC000096922737 185130984 /nfs/dbraw/zinc/13/09/84/185130984.db2.gz YVEBBPQBQQCCAI-UHFFFAOYSA-N -1 0 278.724 2.813 1 0 CFAFRM Cc1c(/C=C2\C(=O)Nc3ccccc32)[nH]cc1CCC(=O)[O-] ZINC000003834038 169914528 /nfs/dbraw/zinc/91/45/28/169914528.db2.gz XZLCDAKBNFQCMU-JYRVWZFOSA-N -1 0 296.326 2.833 1 0 CFAFRM Cc1ccc(C)c(NC(=O)CCc2n[n-]c(=S)o2)c1 ZINC000006486896 170205352 /nfs/dbraw/zinc/20/53/52/170205352.db2.gz PVVJHSULBFZEOP-UHFFFAOYSA-N -1 0 277.349 2.920 1 0 CFAFRM CCCCCCc1cc2c([nH]c(C(=O)[O-])nc2=O)s1 ZINC000039240752 174167021 /nfs/dbraw/zinc/16/70/21/174167021.db2.gz IOJSOHHVNPYBOF-UHFFFAOYSA-N -1 0 280.349 2.806 1 0 CFAFRM CC(C)c1cn2c(nc3ccc(C(=O)[O-])cc3c2=O)s1 ZINC000040465097 174274400 /nfs/dbraw/zinc/27/44/00/174274400.db2.gz ZNBLEPBLNKLGTR-UHFFFAOYSA-N -1 0 288.328 2.731 1 0 CFAFRM