smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)(Cc1ccccc1F)[N-]c1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000044902122 527199215 /nfs/dbraw/zinc/19/92/15/527199215.db2.gz CSFLTAHZQNPAHW-UHFFFAOYSA-N -2 3 421.475 2.963 40 0 HFABHL O=C([N-]c1nnc2nc(C=C([O-])c3ccccc3)c(=O)[nH]n12)Nc1ccc(Cl)cc1 ZINC000001612444 557275992 /nfs/dbraw/zinc/27/59/92/557275992.db2.gz QCXXKWCEDLTZBV-UHFFFAOYSA-N -2 3 423.820 2.535 40 0 HFABHL O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2cccnc2)cc1)c1ccc(F)cc1 ZINC000020456141 558369694 /nfs/dbraw/zinc/36/96/94/558369694.db2.gz WCHJWPZMBFDQET-UHFFFAOYSA-N -2 3 407.448 2.822 40 0 HFABHL CCOC(=O)c1[n-]n(-c2ccccc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000103769398 560734635 /nfs/dbraw/zinc/73/46/35/560734635.db2.gz SZRWQNQBIRWSEL-AEFFLSMTSA-N -2 3 411.845 2.946 40 0 HFABHL CC(C)(C)OC(=O)N[C@H](Cc1ccc([O-])c(I)c1)C(=O)[O-] ZINC000002513244 568778827 /nfs/dbraw/zinc/77/88/27/568778827.db2.gz VQTPRGZNDPHKOU-SNVBAGLBSA-N -2 3 407.204 2.517 40 0 HFABHL CCOc1cc(Br)c(Br)c(/C=C2\NC(=S)[N-]C2=O)c1[O-] ZINC000003141403 559166229 /nfs/dbraw/zinc/16/62/29/559166229.db2.gz JXXAXBLAYHPWPX-CLTKARDFSA-N -2 3 422.098 2.661 40 0 HFABHL COc1cc(Br)cc(C(=O)Nc2nc(CCC(=O)[O-])cs2)c1[O-] ZINC000257210864 568779435 /nfs/dbraw/zinc/77/94/35/568779435.db2.gz BWLQBULHQHBWSI-UHFFFAOYSA-N -2 3 401.238 2.889 40 0 HFABHL O=S(=O)(Cc1ccccc1)[N-]c1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000044838612 527197583 /nfs/dbraw/zinc/19/75/83/527197583.db2.gz XSMUXVMABOPDII-UHFFFAOYSA-N -2 3 403.485 2.824 40 0 HFABHL O=C([O-])c1cccc2[nH]c(=O)n(Cc3ccc(-c4ccccc4-c4nnn[n-]4)cc3)c21 ZINC000067664978 574415405 /nfs/dbraw/zinc/41/54/05/574415405.db2.gz KLCPKPIDOPBIQW-UHFFFAOYSA-N -2 3 412.409 2.923 40 0 endogenous,world HFABHL O=C([O-])c1cccc2[nH]c(=O)n(Cc3ccc(-c4ccccc4-c4nn[n-]n4)cc3)c21 ZINC000067664978 574415406 /nfs/dbraw/zinc/41/54/06/574415406.db2.gz KLCPKPIDOPBIQW-UHFFFAOYSA-N -2 3 412.409 2.923 40 0 endogenous,world HFABHL CCOC(=O)c1[n-]n(-c2ccccc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000103769402 560734654 /nfs/dbraw/zinc/73/46/54/560734654.db2.gz SZRWQNQBIRWSEL-FUHWJXTLSA-N -2 3 411.845 2.946 40 0 HFABHL CC(C)(C)OC(=O)N[C@H](Cc1ccc([O-])cc1I)C(=O)[O-] ZINC000238170079 569291647 /nfs/dbraw/zinc/29/16/47/569291647.db2.gz GROOJSTWKMXNKN-LLVKDONJSA-N -2 3 407.204 2.517 40 0 HFABHL CC(C)(C)OC(=O)N[C@@H](Cc1ccc([O-])cc1I)C(=O)[O-] ZINC000238089388 518836956 /nfs/dbraw/zinc/83/69/56/518836956.db2.gz GROOJSTWKMXNKN-NSHDSACASA-N -2 3 407.204 2.517 40 0 HFABHL [NH3+][C@@H](Cc1cc(-c2ccc(Cl)cc2Cl)cc(CP(=O)([O-])[O-])c1O)C(=O)[O-] ZINC000002581411 557357997 /nfs/dbraw/zinc/35/79/97/557357997.db2.gz NYZFUZCCDOSQBG-AWEZNQCLSA-N -2 3 420.185 2.998 40 0 in-vitro HFABHL COc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc(Br)c1[O-] ZINC000008477171 560564068 /nfs/dbraw/zinc/56/40/68/560564068.db2.gz CMZBAUBBYDWXHX-IZZDOVSWSA-N -2 3 409.236 2.568 40 0 HFABHL CCCc1nc(SC(=Cc2ccc(OCC(=O)OCC)c(OC)c2)C(=O)[O-])n[n-]1 ZINC000007342263 569337031 /nfs/dbraw/zinc/33/70/31/569337031.db2.gz GXVMCETULICROF-GDNBJRDFSA-N -2 3 421.475 2.926 40 0 HFABHL Cc1nc(NC(=O)[N-]S(=O)(=O)c2cccs2)[n-]c(=O)c1Cc1ccccc1 ZINC000013407440 558531684 /nfs/dbraw/zinc/53/16/84/558531684.db2.gz UEYHWCLGOJNHEK-UHFFFAOYSA-N -2 3 404.473 2.653 40 0 HFABHL Cc1cc([N-]C(=O)c2cc(S(=O)(=O)[N-]c3cccc(C(=O)[O-])c3)cs2)no1 ZINC000013996941 559132628 /nfs/dbraw/zinc/13/26/28/559132628.db2.gz RCIMXHKYTZEFFX-UHFFFAOYSA-N -3 3 407.429 2.796 40 0 HFABHL Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1 ZINC000038772204 558815346 /nfs/dbraw/zinc/81/53/46/558815346.db2.gz VNZLJQLYDCLASD-UHFFFAOYSA-N -2 3 403.485 2.992 40 0 HFABHL CC[C@H](CSC[C@H](N)C(=O)[O-])C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl ZINC000038839267 558818316 /nfs/dbraw/zinc/81/83/16/558818316.db2.gz MBVLLFXKDHUWAH-SCZZXKLOSA-N -2 3 424.302 2.811 40 0 in-vitro HFABHL CCOC(=O)COc1ccc(C=C(Sc2n[n-]c(CC)n2)C(=O)[O-])cc1OC ZINC000007342477 569337000 /nfs/dbraw/zinc/33/70/00/569337000.db2.gz DIJWMJXFTGHPQB-ZROIWOOFSA-N -2 3 407.448 2.535 40 0 HFABHL Cc1cc([N-]C(=O)c2cc(S(=O)(=O)[N-]c3ccc(C(=O)[O-])cc3)cs2)no1 ZINC000013996943 558611530 /nfs/dbraw/zinc/61/15/30/558611530.db2.gz FRXOWMPQERMNCL-UHFFFAOYSA-N -3 3 407.429 2.796 40 0 HFABHL CCOC(=O)COc1ccc(C=C(Sc2n[n-]c(CC)n2)C(=O)[O-])cc1OCC ZINC000007342514 569337037 /nfs/dbraw/zinc/33/70/37/569337037.db2.gz ZNPHHAHWAHATFY-GDNBJRDFSA-N -2 3 421.475 2.926 40 0 HFABHL O=S(=O)(Cc1ccccc1F)[N-]c1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000022513722 558493520 /nfs/dbraw/zinc/49/35/20/558493520.db2.gz UPEQMUPTOQCNBI-UHFFFAOYSA-N -2 3 421.475 2.963 40 0 HFABHL CC1(C)CC(=O)c2c([O-])cc(OCC(=O)NC[C@H]3CC[C@H](C(=O)[O-])CC3)cc2O1 ZINC000100788156 569051880 /nfs/dbraw/zinc/05/18/80/569051880.db2.gz TTZOCWWUKXKDJB-BETUJISGSA-N -2 3 405.447 2.522 40 0 HFABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1 ZINC000044839506 525083807 /nfs/dbraw/zinc/08/38/07/525083807.db2.gz AWUFRTCZGACKCU-UHFFFAOYSA-N -2 3 419.484 2.692 40 0 HFABHL Cc1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(C)c(Cc2ccccc2)c(=O)[n-]1 ZINC000013407922 558531895 /nfs/dbraw/zinc/53/18/95/558531895.db2.gz AKBGIVQIVQOZGA-UHFFFAOYSA-N -2 3 412.471 2.900 40 0 HFABHL CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Br)c1[O-] ZINC000409128979 560681400 /nfs/dbraw/zinc/68/14/00/560681400.db2.gz JOGXSFXHEFOXNQ-BJMVGYQFSA-N -2 3 402.222 2.674 40 0 HFABHL CCCCCC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c21 ZINC000001627294 557277182 /nfs/dbraw/zinc/27/71/82/557277182.db2.gz BFQOMASDHSHRAN-UHFFFAOYSA-N -3 3 417.461 2.558 40 0 HFABHL CC[C@@H](CSC[C@H](N)C(=O)[O-])C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl ZINC000038839266 558818248 /nfs/dbraw/zinc/81/82/48/558818248.db2.gz MBVLLFXKDHUWAH-WPRPVWTQSA-N -2 3 424.302 2.811 40 0 in-vitro HFABHL CCOC(=O)c1[n-]n(-c2ccccc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000103769391 560734670 /nfs/dbraw/zinc/73/46/70/560734670.db2.gz SZRWQNQBIRWSEL-SJLPKXTDSA-N -2 3 411.845 2.946 40 0 HFABHL CCOC(=O)c1[n-]n(-c2ccccc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000059416500 568705737 /nfs/dbraw/zinc/70/57/37/568705737.db2.gz SZRWQNQBIRWSEL-WMZOPIPTSA-N -2 3 411.845 2.946 40 0 HFABHL