smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc([O-])cc2)c1 ZINC000000225306 371563007 /nfs/dbraw/zinc/56/30/07/371563007.db2.gz DFRWJLZTGVUBMS-RIYZIHGNSA-N -2 3 258.233 2.757 50 30 CFEAHL O=C([O-])[C@H](/N=C/c1ccccc1[O-])c1ccccc1 ZINC000019878598 372201540 /nfs/dbraw/zinc/20/15/40/372201540.db2.gz ARFOXNLXIVCEMA-DWKHYPNZSA-N -2 3 255.273 2.637 50 30 CFEAHL O=C([O-])c1ccc(/C=C2\Cc3c(cccc3[O-])C2=O)cc1 ZINC000011335912 304231730 /nfs/dbraw/zinc/23/17/30/304231730.db2.gz QXAJQHKIHULNPO-XYOKQWHBSA-N -2 3 280.279 2.913 50 30 CFEAHL O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccccc2[O-])c1 ZINC000005514636 170106915 /nfs/dbraw/zinc/10/69/15/170106915.db2.gz IVLAJZAWUQXYSU-RIYZIHGNSA-N -2 3 258.233 2.757 50 30 CFEAHL [O-]/N=C1/c2ccccc2/C(=N/[O-])C1c1ccccc1 ZINC000100103706 375612958 /nfs/dbraw/zinc/61/29/58/375612958.db2.gz BZLZDOVUZZGXFD-RYOQUFEFSA-N -2 3 252.273 2.841 50 30 CFEAHL O=C1c2ccccc2C(=O)C1=C([O-])C=Cc1ccc([O-])cc1 ZINC000100334285 375619425 /nfs/dbraw/zinc/61/94/25/375619425.db2.gz SDXDCUGDCIFTRG-JXMROGBWSA-N -2 3 292.290 2.670 50 30 CFEAHL COc1cc([O-])cc([O-])c1C(=O)/C=C/c1ccc(O)cc1 ZINC000005998943 170166622 /nfs/dbraw/zinc/16/66/22/170166622.db2.gz OWGUBYRKZATRIT-QPJJXVBHSA-N -2 3 286.283 2.708 50 30 biogenic,in-vitro CFEAHL O=[N+]([O-])c1ccc([O-])c(/C=N/c2cccc([O-])c2)c1 ZINC000000100594 371529603 /nfs/dbraw/zinc/52/96/03/371529603.db2.gz UXUOJZYQLWPXPR-RIYZIHGNSA-N -2 3 258.233 2.757 50 30 CFEAHL COc1cccc(/C=N/c2ccc([N+](=O)[O-])cc2[O-])c1[O-] ZINC000102414099 375674789 /nfs/dbraw/zinc/67/47/89/375674789.db2.gz UTLPGPLXVPNPCL-OVCLIPMQSA-N -2 3 288.259 2.765 50 30 CFEAHL Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cccc([O-])c1 ZINC000101484768 528151338 /nfs/dbraw/zinc/15/13/38/528151338.db2.gz GHQVISHSPGEKTJ-OBGWFSINSA-N -2 3 294.314 2.583 50 30 CFEAHL O=C(/C=C/c1ccccc1[O-])c1cc(O)ccc1[O-] ZINC000004252711 371846230 /nfs/dbraw/zinc/84/62/30/371846230.db2.gz NXTSNFDLQUTBRV-FNORWQNLSA-N -2 3 256.257 2.700 50 30 biogenic,in-vitro CFEAHL COc1cccc(C(=O)/C=C2/[N-]c3cc([O-])ccc3C2=O)c1 ZINC000100224333 375615731 /nfs/dbraw/zinc/61/57/31/375615731.db2.gz LGUGVUVTMUQGND-OQLLNIDSSA-N -2 3 295.294 2.776 50 30 CFEAHL O=C1c2ccccc2[N-]/C1=C1/[N-]c2ccccc2C1=O ZINC000100014196 296440511 /nfs/dbraw/zinc/44/05/11/296440511.db2.gz COHYTHOBJLSHDF-BUHFOSPRSA-N -2 3 262.268 2.815 50 30 aggregator,biogenic,in-vitro CFEAHL [O-]/N=C1\C[C@]([O-])(C(F)(F)F)Oc2ccc(Cl)cc21 ZINC000004996720 295390734 /nfs/dbraw/zinc/39/07/34/295390734.db2.gz XCZYMAYEBAWIIK-NEFPKRPYSA-N -2 3 281.617 2.552 50 30 CFEAHL O=C([O-])c1ccc(/N=C/c2ccccc2[O-])cc1O ZINC000002143663 371717167 /nfs/dbraw/zinc/71/71/67/371717167.db2.gz WJMGDWNRDNTWPN-OVCLIPMQSA-N -2 3 257.245 2.547 50 30 CFEAHL O=C([O-])c1ccc(NN=Cc2ccccc2[O-])cc1 ZINC000005529665 170109394 /nfs/dbraw/zinc/10/93/94/170109394.db2.gz LVRFDKIEKFOQDO-OQLLNIDSSA-N -2 3 256.261 2.536 50 30 CFEAHL O=[N+]([O-])c1ccc(/N=C/c2ccccc2[O-])c([O-])c1 ZINC000100456784 375622284 /nfs/dbraw/zinc/62/22/84/375622284.db2.gz XIAUVVVPBGQLFT-RIYZIHGNSA-N -2 3 258.233 2.757 50 30 CFEAHL [O-]c1ccccc1C=Nn1c(=S)[n-]nc1-c1ccco1 ZINC000001245565 169693049 /nfs/dbraw/zinc/69/30/49/169693049.db2.gz UTSINLBKLUUSFO-RIYZIHGNSA-N -2 3 286.316 2.788 50 30 CFEAHL Cc1n[n-]c(=S)n1N=Cc1c([O-])ccc2ccccc21 ZINC000005730842 170134297 /nfs/dbraw/zinc/13/42/97/170134297.db2.gz LYUPTNYKJLOAKU-OVCLIPMQSA-N -2 3 284.344 2.990 50 30 CFEAHL CCc1n[n-]c(=S)n1N=Cc1cc(Cl)ccc1[O-] ZINC000006519859 170208778 /nfs/dbraw/zinc/20/87/78/170208778.db2.gz NEOAOSQNNJQWIX-AWNIVKPZSA-N -2 3 282.756 2.744 50 30 CFEAHL O=C([O-])[C@@H](Cc1ccccc1)/N=C/c1ccccc1[O-] ZINC000033368659 372492187 /nfs/dbraw/zinc/49/21/87/372492187.db2.gz SPDLZINLBDKUKZ-SWEABUAFSA-N -2 3 269.300 2.507 50 30 CFEAHL CC(=NNc1ccccc1C(=O)[O-])c1ccc(O)cc1[O-] ZINC000004715997 170004413 /nfs/dbraw/zinc/00/44/13/170004413.db2.gz MEDHVLZKWZIAFB-CXUHLZMHSA-N -2 3 286.287 2.632 50 30 CFEAHL O=[N+]([O-])c1cccc(/C=N/c2cccc([O-])c2)c1[O-] ZINC000005125475 170068498 /nfs/dbraw/zinc/06/84/98/170068498.db2.gz PWOWNBMFWIKADH-RIYZIHGNSA-N -2 3 258.233 2.757 50 30 CFEAHL CC(C=Cc1ccccc1)=NNc1n[n-]c(=S)[n-]1 ZINC000254616288 383469628 /nfs/dbraw/zinc/46/96/28/383469628.db2.gz MOLRGHSEWGUZHE-ZOGOLRRHSA-N -2 3 259.338 2.968 50 30 CFEAHL O=C1c2ccc([O-])cc2O/C1=C/c1ccc([O-])cc1 ZINC000000897630 371655049 /nfs/dbraw/zinc/65/50/49/371655049.db2.gz KEZLDSPIRVZOKZ-VGOFMYFVSA-N -2 3 254.241 2.714 50 30 in-vitro CFEAHL O=C([O-])c1cc(/C=N\[O-])ccc1OCc1ccccc1 ZINC000004902133 346210577 /nfs/dbraw/zinc/21/05/77/346210577.db2.gz BSLSASRXEZEIAB-SXGWCWSVSA-N -2 3 271.272 2.772 50 30 CFEAHL O=C([O-])c1ccc(COc2cccc(/C=N\[O-])c2)cc1 ZINC000019809620 372190092 /nfs/dbraw/zinc/19/00/92/372190092.db2.gz SASMDDRZXNRSJR-SXGWCWSVSA-N -2 3 271.272 2.772 50 30 CFEAHL O=C([O-])[C@@H](/N=C/c1ccccc1[O-])c1ccccc1 ZINC000019878595 372201733 /nfs/dbraw/zinc/20/17/33/372201733.db2.gz ARFOXNLXIVCEMA-KNGSKEOJSA-N -2 3 255.273 2.637 50 30 CFEAHL [O-]/N=C/c1cc(Br)cc(Br)c1[O-] ZINC000100012190 375612072 /nfs/dbraw/zinc/61/20/72/375612072.db2.gz LRNICNSWROUZCF-XCVCLJGOSA-N -2 3 294.930 2.725 50 30 CFEAHL S=c1[n-]nc(NN=Cc2cccc(Br)c2)[n-]1 ZINC000006330567 170192206 /nfs/dbraw/zinc/19/22/06/170192206.db2.gz RDXFVLSHWKMULQ-VZUCSPMQSA-N -2 3 298.169 2.676 50 30 CFEAHL O=C1c2ccc([O-])cc2O/C1=C/c1ccccc1[O-] ZINC000000935987 371655066 /nfs/dbraw/zinc/65/50/66/371655066.db2.gz WEEYRFRNWMFAKW-VGOFMYFVSA-N -2 3 254.241 2.714 50 30 CFEAHL [O-]/N=C/c1cc(Cl)cc(Br)c1[O-] ZINC000011893250 303516518 /nfs/dbraw/zinc/51/65/18/303516518.db2.gz QKOMANNWQUTITK-XCVCLJGOSA-N -2 3 250.479 2.616 50 30 CFEAHL O=C([O-])c1ccc(N=Cc2ccc(O)cc2[O-])cc1 ZINC000254762244 383471304 /nfs/dbraw/zinc/47/13/04/383471304.db2.gz BYHNHDIOEVRDLV-UHFFFAOYSA-N -2 3 257.245 2.547 50 30 CFEAHL C/C(=N\c1ccccc1[O-])c1c([O-])cc(C)oc1=O ZINC000008575726 170341551 /nfs/dbraw/zinc/34/15/51/170341551.db2.gz BIHMLNAESZOYRG-OQLLNIDSSA-N -2 3 259.261 2.500 50 30 CFEAHL COc1cc(C(=O)/C=C/c2ccc(C(=O)[O-])cc2)ccc1[O-] ZINC000008322723 170331153 /nfs/dbraw/zinc/33/11/53/170331153.db2.gz GADBODJYJJFTRG-XBXARRHUSA-N -2 3 298.294 2.995 50 30 CFEAHL O=C([O-])[C@H](/N=C\c1ccccc1[O-])c1ccccc1 ZINC000104211132 375774885 /nfs/dbraw/zinc/77/48/85/375774885.db2.gz ARFOXNLXIVCEMA-KWZJRMENSA-N -2 3 255.273 2.637 50 30 CFEAHL O=C(/C=C/c1ccccc1)c1ccc([O-])c(O)c1[O-] ZINC000004252713 371846246 /nfs/dbraw/zinc/84/62/46/371846246.db2.gz MSDGTBGJKOTHCN-SOFGYWHQSA-N -2 3 256.257 2.700 50 30 biogenic,in-vitro CFEAHL Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc([O-])cc1 ZINC000013563318 372031913 /nfs/dbraw/zinc/03/19/13/372031913.db2.gz ZUQORWBPKGLPGA-SDXDJHTJSA-N -2 3 294.314 2.583 50 30 CFEAHL [O-]/N=C1\C[C@@]([O-])(C(F)(F)F)Oc2ccc(Cl)cc21 ZINC000004996721 295390624 /nfs/dbraw/zinc/39/06/24/295390624.db2.gz XCZYMAYEBAWIIK-HXBVQPGFSA-N -2 3 281.617 2.552 50 30 CFEAHL O=C([O-])c1ccc(/N=C/c2ccc([O-])cc2)cc1O ZINC000004794452 170018220 /nfs/dbraw/zinc/01/82/20/170018220.db2.gz OWQRYQGZSGEJHL-OVCLIPMQSA-N -2 3 257.245 2.547 50 30 CFEAHL O=[N+]([O-])c1ccc([O-])c(/N=C/c2ccccc2[O-])c1 ZINC000004994662 170051522 /nfs/dbraw/zinc/05/15/22/170051522.db2.gz BCOROSGFRRAIGD-RIYZIHGNSA-N -2 3 258.233 2.757 50 30 CFEAHL O=C(/C=C/c1ccc2c(c1)OCCO2)c1ccc([O-])cc1[O-] ZINC000005677848 170127636 /nfs/dbraw/zinc/12/76/36/170127636.db2.gz MZVRJKHSDWQUAT-ORCRQEGFSA-N -2 3 298.294 2.765 50 30 CFEAHL O=C([O-])c1cccc(/N=C/c2ccccc2[O-])c1O ZINC000004726829 526387456 /nfs/dbraw/zinc/38/74/56/526387456.db2.gz ZBULTGVWOUWFMA-OVCLIPMQSA-N -2 3 257.245 2.547 50 30 CFEAHL O=C([O-])c1ccccc1NN=Cc1ccccc1[O-] ZINC000003897355 371824802 /nfs/dbraw/zinc/82/48/02/371824802.db2.gz MHNIKHICCMHCPV-OQLLNIDSSA-N -2 3 256.261 2.536 50 30 CFEAHL O=C(/C=C/c1ccccc1)c1c([O-])cc(O)cc1[O-] ZINC000004175443 371838671 /nfs/dbraw/zinc/83/86/71/371838671.db2.gz LOYXTWZXLWHMBX-VOTSOKGWSA-N -2 3 256.257 2.700 50 30 in-vitro CFEAHL O=C1c2ccc([O-])cc2O/C1=C\c1ccc([O-])cc1 ZINC000013481340 372029747 /nfs/dbraw/zinc/02/97/47/372029747.db2.gz KEZLDSPIRVZOKZ-AUWJEWJLSA-N -2 3 254.241 2.714 50 30 endogenous,in-man CFEAHL COc1cc(/C=N/c2ccc([O-])cc2)c([O-])c([N+](=O)[O-])c1 ZINC000003196937 371778736 /nfs/dbraw/zinc/77/87/36/371778736.db2.gz QINAXSKOILXYTP-OVCLIPMQSA-N -2 3 288.259 2.765 50 30 CFEAHL O=C(/C=C/c1ccc(O)cc1)c1ccc([O-])cc1[O-] ZINC000003869608 371820917 /nfs/dbraw/zinc/82/09/17/371820917.db2.gz DXDRHHKMWQZJHT-FPYGCLRLSA-N -2 3 256.257 2.700 50 30 endogenous,world CFEAHL Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cccc([O-])c1 ZINC000100429662 375621900 /nfs/dbraw/zinc/62/19/00/375621900.db2.gz GHQVISHSPGEKTJ-SDXDJHTJSA-N -2 3 294.314 2.583 50 30 CFEAHL O=[N+]([O-])c1cccc(/C=N/c2ccccc2[O-])c1[O-] ZINC000000240728 371566764 /nfs/dbraw/zinc/56/67/64/371566764.db2.gz ANNIUCHBAXJUNU-RIYZIHGNSA-N -2 3 258.233 2.757 50 30 CFEAHL COc1cc([N+](=O)[O-])cc(/C=N/c2ccccc2[O-])c1[O-] ZINC000003091526 371772697 /nfs/dbraw/zinc/77/26/97/371772697.db2.gz TZTUTEKFAVFMCJ-OVCLIPMQSA-N -2 3 288.259 2.765 50 30 CFEAHL O=C([O-])[C@H](Cc1ccccc1)/N=C/c1ccccc1[O-] ZINC000033368660 372491614 /nfs/dbraw/zinc/49/16/14/372491614.db2.gz SPDLZINLBDKUKZ-MPMPPSQCSA-N -2 3 269.300 2.507 50 30 CFEAHL O=C([O-])c1cc(/N=C/c2ccccc2[O-])ccc1O ZINC000000061169 371519678 /nfs/dbraw/zinc/51/96/78/371519678.db2.gz BICCUOGEUODANY-OVCLIPMQSA-N -2 3 257.245 2.547 50 30 CFEAHL O=C([O-])[C@@H](/N=C\c1ccccc1[O-])c1ccccc1 ZINC000104211126 375775351 /nfs/dbraw/zinc/77/53/51/375775351.db2.gz ARFOXNLXIVCEMA-FBKCMUNRSA-N -2 3 255.273 2.637 50 30 CFEAHL COc1cc(C(=O)/C=C\c2ccc(C(=O)[O-])cc2)ccc1[O-] ZINC000097993508 533506423 /nfs/dbraw/zinc/50/64/23/533506423.db2.gz GADBODJYJJFTRG-YWEYNIOJSA-N -2 3 298.294 2.995 50 30 CFEAHL