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-])COc1ccc(C(=O)c2ccc([O-])cc2)c(Cl)c1 ZINC000039643414 398560751 /nfs/dbraw/zinc/56/07/51/398560751.db2.gz RKONPIZVPYDVQS-UHFFFAOYSA-N -2 1 306.701 2.740 10 0 DFAEML O=C([O-])[C@@H](NC(=O)c1cc(Cl)ccc1[O-])c1ccccc1 ZINC000020018472 182179267 /nfs/dbraw/zinc/17/92/67/182179267.db2.gz DWZOSWOZLXRRJQ-ZDUSSCGKSA-N -2 1 305.717 2.601 10 0 DFAEML CCCc1cc(=O)[n-]c(SCc2ccc(C(=O)[O-])cc2)n1 ZINC000020394405 182214098 /nfs/dbraw/zinc/21/40/98/182214098.db2.gz JLXIAJMXDSCOCV-UHFFFAOYSA-N -2 1 304.371 2.713 10 0 DFAEML O=C([O-])c1cccc(CNC(=O)c2cc(Cl)ccc2[O-])c1 ZINC000037716514 601920906 /nfs/dbraw/zinc/92/09/06/601920906.db2.gz SPIVKNQTLNGFMN-UHFFFAOYSA-N -2 1 305.717 2.674 10 0 DFAEML O=C([O-])[C@@H](O)c1cc([O-])c(C(F)(F)F)c(C(F)(F)F)c1 ZINC000575380547 430079487 /nfs/dbraw/zinc/07/94/87/430079487.db2.gz FPBDANBNJXRSSE-ZETCQYMHSA-N -2 1 304.142 2.548 10 0 DFAEML Cc1nc(-c2cc3c(s2)CCCCC3)[n-]c(=O)c1C(=O)[O-] ZINC000020546075 182229717 /nfs/dbraw/zinc/22/97/17/182229717.db2.gz IDWBJFUOXDDVSS-UHFFFAOYSA-N -2 1 304.371 2.774 10 0 DFAEML CC(C)=CCC/C(C)=C\CO[P@@](=O)([O-])O[P@](=O)([O-])O ZINC000013507554 560217675 /nfs/dbraw/zinc/21/76/75/560217675.db2.gz GVVPGTZRZFNKDS-YFHOEESVSA-N -2 1 314.211 2.905 10 0 in-vitro DFAEML CC(C)=CCC/C(C)=C\CO[P@@](=O)([O-])O[P@@](=O)([O-])O ZINC000013507554 560217673 /nfs/dbraw/zinc/21/76/73/560217673.db2.gz GVVPGTZRZFNKDS-YFHOEESVSA-N -2 1 314.211 2.905 10 0 in-vitro DFAEML O=C([O-])c1ccc2nc(C=C([O-])c3cccs3)c(=O)[nH]c2c1 ZINC000103473106 398684936 /nfs/dbraw/zinc/68/49/36/398684936.db2.gz IGOGFKVVYFXWOJ-YRNVUSSQSA-N -2 1 314.322 2.577 10 0 DFAEML O=C([O-])Cc1cc(Br)c([O-])cc1Br ZINC000575694173 430092281 /nfs/dbraw/zinc/09/22/81/430092281.db2.gz JRQCCHUMJARVHD-UHFFFAOYSA-N -2 1 309.941 2.544 10 0 DFAEML O=C([O-])c1ccc(Cl)cc1NC(=O)c1ccc(O)cc1[O-] ZINC000019986641 182173739 /nfs/dbraw/zinc/17/37/39/182173739.db2.gz DTQYJXQUOSBFIP-UHFFFAOYSA-N -2 1 307.689 2.702 10 0 DFAEML CCCc1cc(=O)[n-]c(SCc2ccccc2C(=O)[O-])n1 ZINC000020394886 182214369 /nfs/dbraw/zinc/21/43/69/182214369.db2.gz XLHZHACQLWVSNF-UHFFFAOYSA-N -2 1 304.371 2.713 10 0 DFAEML O=C([O-])COc1ccc(C(=O)c2ccc([O-])cc2)cc1Cl ZINC000039643413 398560304 /nfs/dbraw/zinc/56/03/04/398560304.db2.gz JQHHDMGXVLAENC-UHFFFAOYSA-N -2 1 306.701 2.740 10 0 DFAEML O=C([O-])CSc1nnc([N-]c2cc(F)ccc2F)s1 ZINC000020582682 182235132 /nfs/dbraw/zinc/23/51/32/182235132.db2.gz WDYUPIFUNFUGFR-UHFFFAOYSA-N -2 1 303.315 2.737 10 0 DFAEML O=C([O-])[C@@H](O)c1cc(C(F)(F)F)cc([O-])c1C(F)(F)F ZINC000514282943 398357836 /nfs/dbraw/zinc/35/78/36/398357836.db2.gz PUDKLUHPCYMQDM-ZETCQYMHSA-N -2 1 304.142 2.548 10 0 DFAEML O=C([O-])Cc1c(Br)ccc([O-])c1Br ZINC000575695651 430093197 /nfs/dbraw/zinc/09/31/97/430093197.db2.gz VLCAMJULSVNWOW-UHFFFAOYSA-N -2 1 309.941 2.544 10 0 DFAEML O=C([O-])Cc1cc(Br)cc([O-])c1Br ZINC000575693634 430093073 /nfs/dbraw/zinc/09/30/73/430093073.db2.gz BTQMIFIADIERQX-UHFFFAOYSA-N -2 1 309.941 2.544 10 0 DFAEML O=C([O-])c1ccc(CNC(=O)c2ccc(Cl)cc2[O-])cc1 ZINC000020565565 182233065 /nfs/dbraw/zinc/23/30/65/182233065.db2.gz GMMNCCYOIFRHLR-UHFFFAOYSA-N -2 1 305.717 2.674 10 0 DFAEML O=C([O-])[C@H](O)c1ccc([O-])c(C(F)(F)F)c1C(F)(F)F ZINC000514284486 398358115 /nfs/dbraw/zinc/35/81/15/398358115.db2.gz PCNWFSFULLENLV-SSDOTTSWSA-N -2 1 304.142 2.548 10 0 DFAEML COc1ccc(C(=O)Nc2cc(C)c(C(=O)[O-])s2)c([O-])c1 ZINC000020010195 182176771 /nfs/dbraw/zinc/17/67/71/182176771.db2.gz HSZQEKFDJXDFRY-UHFFFAOYSA-N -2 1 307.327 2.721 10 0 DFAEML O=C([O-])[C@H](O)c1cc([O-])c(C(F)(F)F)c(C(F)(F)F)c1 ZINC000575380541 430079834 /nfs/dbraw/zinc/07/98/34/430079834.db2.gz FPBDANBNJXRSSE-SSDOTTSWSA-N -2 1 304.142 2.548 10 0 DFAEML CCCc1cc(=O)[n-]c(SCc2cc(C)c(C(=O)[O-])o2)n1 ZINC000036811044 601404427 /nfs/dbraw/zinc/40/44/27/601404427.db2.gz JGZPEWROTCYSGW-UHFFFAOYSA-N -2 1 308.359 2.614 10 0 DFAEML O=C([O-])/C=C\c1cccc(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000083327841 185222240 /nfs/dbraw/zinc/22/22/40/185222240.db2.gz ALGZPROJSRYPIG-KTKRTIGZSA-N -2 1 303.339 2.585 10 0 DFAEML O=C([O-])/C=C/c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000019230518 182109230 /nfs/dbraw/zinc/10/92/30/182109230.db2.gz WMXBMYISRCMPQZ-DHZHZOJOSA-N -2 1 303.339 2.585 10 0 DFAEML CC(C)=CCC/C=C/CO[P@@](=O)([O-])O[P@@](=O)([O-])O ZINC000013533646 560218788 /nfs/dbraw/zinc/21/87/88/560218788.db2.gz YJTQQQQPZUKKGG-GQCTYLIASA-N -2 1 300.184 2.515 10 0 in-vitro DFAEML CC(C)=CCC/C=C/CO[P@@](=O)([O-])O[P@](=O)([O-])O ZINC000013533646 560218790 /nfs/dbraw/zinc/21/87/90/560218790.db2.gz YJTQQQQPZUKKGG-GQCTYLIASA-N -2 1 300.184 2.515 10 0 in-vitro DFAEML O=C([O-])[C@@H](O)c1ccc([O-])c(C(F)(F)F)c1C(F)(F)F ZINC000514284487 398358156 /nfs/dbraw/zinc/35/81/56/398358156.db2.gz PCNWFSFULLENLV-ZETCQYMHSA-N -2 1 304.142 2.548 10 0 DFAEML O=C([O-])[C@@H](O)c1cc(C(F)(F)F)c([O-])cc1C(F)(F)F ZINC000514283143 398357722 /nfs/dbraw/zinc/35/77/22/398357722.db2.gz ZZIUQBWAACTGSC-ZETCQYMHSA-N -2 1 304.142 2.548 10 0 DFAEML O=c1[n-]c(-c2ccccn2)nc([O-])c1-c1c(F)cc(F)cc1F ZINC000090557870 185303141 /nfs/dbraw/zinc/30/31/41/185303141.db2.gz HTMXGSLRAWGSPZ-UHFFFAOYSA-N -2 1 319.242 2.622 10 0 DFAEML C[C@H](Oc1ccccc1C=C1SC(=S)[N-]C1=O)C(=O)[O-] ZINC000016905270 182064216 /nfs/dbraw/zinc/06/42/16/182064216.db2.gz SSMXOPYMKLFLNN-FSEMZKDTSA-N -2 1 309.368 2.868 10 0 DFAEML Cc1c(C)c(C(=O)c2ccc([O-])cc2)ccc1OCC(=O)[O-] ZINC000039643415 398560687 /nfs/dbraw/zinc/56/06/87/398560687.db2.gz YIMVSHSOGRSFMN-UHFFFAOYSA-N -2 1 300.310 2.703 10 0 DFAEML Cc1ccc(S(=O)(=O)[N-]c2cccc(/C=C\C(=O)[O-])c2)cc1 ZINC000004871574 181166985 /nfs/dbraw/zinc/16/69/85/181166985.db2.gz LCJDCYZTRRIDBL-YFHOEESVSA-N -2 1 317.366 2.894 10 0 DFAEML O=C([O-])c1cccc(CNC(=O)c2ccc(Cl)cc2[O-])c1 ZINC000037716510 601920261 /nfs/dbraw/zinc/92/02/61/601920261.db2.gz PXJPRNCAIHGOBK-UHFFFAOYSA-N -2 1 305.717 2.674 10 0 DFAEML CC(C)c1cc(Oc2ccc(C(=O)[O-])cc2)[n-]c(=N[N+](=O)[O-])n1 ZINC000073682988 191341408 /nfs/dbraw/zinc/34/14/08/191341408.db2.gz PVINQJGENYNLDH-UHFFFAOYSA-N -2 1 318.289 2.694 10 0 DFAEML CS(=O)(=O)[N-]c1cc(Cl)ccc1-c1ccc(C(=O)[O-])o1 ZINC000226353450 426620459 /nfs/dbraw/zinc/62/04/59/426620459.db2.gz GZKWPQOEZKEOTK-UHFFFAOYSA-N -2 1 315.734 2.670 10 0 DFAEML O=C([O-])c1ccc(C(F)F)c([O-])c1I ZINC000575666941 430090315 /nfs/dbraw/zinc/09/03/15/430090315.db2.gz BUFSWVRTFAHZBX-UHFFFAOYSA-N -2 1 314.025 2.633 10 0 DFAEML O=C([O-])[C@H](O)c1cc(C(F)(F)F)c([O-])cc1C(F)(F)F ZINC000514283142 398357450 /nfs/dbraw/zinc/35/74/50/398357450.db2.gz ZZIUQBWAACTGSC-SSDOTTSWSA-N -2 1 304.142 2.548 10 0 DFAEML CCCc1cc(Oc2ccc(C(=O)[O-])cc2)[n-]c(=N[N+](=O)[O-])n1 ZINC000073682990 191341703 /nfs/dbraw/zinc/34/17/03/191341703.db2.gz KYJPLQZJKKMNMC-UHFFFAOYSA-N -2 1 318.289 2.523 10 0 DFAEML Cc1c(Br)c([O-])c(Br)c([O-])c1C=O ZINC000095117312 426365925 /nfs/dbraw/zinc/36/59/25/426365925.db2.gz BDSFVVSLRNQLBL-UHFFFAOYSA-N -2 1 309.941 2.744 10 0 DFAEML O=C([O-])[C@H](O)c1cc(C(F)(F)F)cc([O-])c1C(F)(F)F ZINC000514282942 398357816 /nfs/dbraw/zinc/35/78/16/398357816.db2.gz PUDKLUHPCYMQDM-SSDOTTSWSA-N -2 1 304.142 2.548 10 0 DFAEML CCCCCOc1ccccc1-c1ncc(C(=O)[O-])c(=O)[n-]1 ZINC000169334194 398997090 /nfs/dbraw/zinc/99/70/90/398997090.db2.gz VERBUCJILKZSRA-UHFFFAOYSA-N -2 1 302.330 2.704 10 0 DFAEML C[C@@H](Oc1ccccc1C=C1SC(=S)[N-]C1=O)C(=O)[O-] ZINC000016905269 182064277 /nfs/dbraw/zinc/06/42/77/182064277.db2.gz SSMXOPYMKLFLNN-VSUWBIFXSA-N -2 1 309.368 2.868 10 0 DFAEML O=C([O-])[C@H](NC(=O)c1cc(Cl)ccc1[O-])c1ccccc1 ZINC000020018474 182179212 /nfs/dbraw/zinc/17/92/12/182179212.db2.gz DWZOSWOZLXRRJQ-CYBMUJFWSA-N -2 1 305.717 2.601 10 0 DFAEML O=C([O-])CCOc1ccccc1C=C1SC(=S)[N-]C1=O ZINC000016905293 182064325 /nfs/dbraw/zinc/06/43/25/182064325.db2.gz KNLZAVNRTMRRPM-JXMROGBWSA-N -2 1 309.368 2.869 10 0 DFAEML O=C([O-])c1cc(I)c([O-])c(C(F)F)c1 ZINC000575669786 430091801 /nfs/dbraw/zinc/09/18/01/430091801.db2.gz NYSXKBXMCADOPY-UHFFFAOYSA-N -2 1 314.025 2.633 10 0 DFAEML O=C([O-])Cc1cc([O-])c(Br)cc1Br ZINC000575693843 430092569 /nfs/dbraw/zinc/09/25/69/430092569.db2.gz GLVGWKIVYICZDX-UHFFFAOYSA-N -2 1 309.941 2.544 10 0 DFAEML