smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)N[C@@H](C)[C@@H](O)c2ccccc2)c1 ZINC001298868108 1064671637 /nfs/dbraw/zinc/67/16/37/1064671637.db2.gz DWBLRSUAJQCLEF-OYHNWAKOSA-N -2 3 456.520 3.054 20 0 JGADHL CN(C(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-])[C@H]1CC(C)(C)OC1=O ZINC001298590228 1064364397 /nfs/dbraw/zinc/36/43/97/1064364397.db2.gz JKHIPYBWOOBRMF-INIZCTEOSA-N -2 3 452.916 3.013 20 0 JGADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)N[C@H](C)[C@@H](O)c2ccccc2)c1 ZINC001298868106 1064671709 /nfs/dbraw/zinc/67/17/09/1064671709.db2.gz DWBLRSUAJQCLEF-IVZQSRNASA-N -2 3 456.520 3.054 20 0 JGADHL CCO[C@@H]1C[C@@H](NC(=O)c2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2[O-])[C@@H]1SC ZINC001299868264 1065085951 /nfs/dbraw/zinc/08/59/51/1065085951.db2.gz SWDMOOCHFYVPAI-QRQLOZEOSA-N -2 3 471.000 3.485 20 0 JGADHL COc1cnc(C(C)(C)NC(=O)c2ccc(NC(=O)c3cc(F)cc(F)c3)cc2[O-])[n-]c1=O ZINC001303980496 1067027911 /nfs/dbraw/zinc/02/79/11/1067027911.db2.gz ZAZCVAJZGQUEKK-UHFFFAOYSA-N -2 3 458.421 3.092 20 0 JGADHL O=C(c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-])N1CC[C@@H](c2ncccn2)C1 ZINC001304036434 1067082596 /nfs/dbraw/zinc/08/25/96/1067082596.db2.gz MQDWQYNIDZQTHP-CQSZACIVSA-N -2 3 458.927 3.266 20 0 JGADHL O=C(c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-])N1CC[C@H](c2ncccn2)C1 ZINC001304036433 1067082900 /nfs/dbraw/zinc/08/29/00/1067082900.db2.gz MQDWQYNIDZQTHP-AWEZNQCLSA-N -2 3 458.927 3.266 20 0 JGADHL CN(C(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-])[C@@H]1CC(C)(C)OC1=O ZINC001298590230 1064364480 /nfs/dbraw/zinc/36/44/80/1064364480.db2.gz JKHIPYBWOOBRMF-MRXNPFEDSA-N -2 3 452.916 3.013 20 0 JGADHL C[C@H](NC(=O)Cc1ccc([N-]S(=O)(=O)c2cccs2)cc1)c1nc(C(F)(F)F)n[n-]1 ZINC001304132178 1067170373 /nfs/dbraw/zinc/17/03/73/1067170373.db2.gz OUSMQQJYSYYHQY-JTQLQIEISA-N -2 3 459.475 3.106 20 0 JGADHL CC(C)COC(=O)[C@H](C)NC(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-] ZINC001302640235 1067269476 /nfs/dbraw/zinc/26/94/76/1067269476.db2.gz AUCANQGGQFSZQE-ZDUSSCGKSA-N -2 3 454.932 3.164 20 0 JGADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)N[C@@H](C)[C@H](O)c2ccccc2)c1 ZINC001298868107 1064671816 /nfs/dbraw/zinc/67/18/16/1064671816.db2.gz DWBLRSUAJQCLEF-NYHFZMIOSA-N -2 3 456.520 3.054 20 0 JGADHL O=C(NCC(O)(C1CC1)C1CC1)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-] ZINC001300814391 1065544465 /nfs/dbraw/zinc/54/44/65/1065544465.db2.gz BCPWHGVBAXBNLF-UHFFFAOYSA-N -2 3 450.944 3.127 20 0 JGADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)N2CCC(CSC)CC2)c1 ZINC001304280804 1067321466 /nfs/dbraw/zinc/32/14/66/1067321466.db2.gz VEORAYOZUKMRSP-UHFFFAOYSA-N -2 3 450.582 3.417 20 0 JGADHL CCOC(=O)c1cnc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc(OCC)cc3)c2)[n-]1 ZINC001298981296 1064768279 /nfs/dbraw/zinc/76/82/79/1064768279.db2.gz YBHYMAVLOAIHBX-UHFFFAOYSA-N -2 3 458.496 3.038 20 0 JGADHL CSc1nc(CNC(=O)c2ccc([N-]S(=O)(=O)c3cc(C)ccc3C)cc2)cc(=O)[n-]1 ZINC001299994147 1065300831 /nfs/dbraw/zinc/30/08/31/1065300831.db2.gz UVKNFPVAKJUENF-UHFFFAOYSA-N -2 3 458.565 3.252 20 0 JGADHL COC(=O)[C@@H]1CCN(C(=O)c2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2[O-])C[C@@H]1C ZINC001301509951 1066339485 /nfs/dbraw/zinc/33/94/85/1066339485.db2.gz FOMUUVBWXHCDMV-SUMWQHHRSA-N -2 3 466.943 3.118 20 0 JGADHL C[C@@H](NC(=O)Cc1ccc([N-]S(=O)(=O)c2cccs2)cc1)c1nc(C(F)(F)F)n[n-]1 ZINC001304132179 1067170347 /nfs/dbraw/zinc/17/03/47/1067170347.db2.gz OUSMQQJYSYYHQY-SNVBAGLBSA-N -2 3 459.475 3.106 20 0 JGADHL Cc1cc(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2cc(=O)[n-]c(C3CC3)n2)ccc1F ZINC001303519151 1068052535 /nfs/dbraw/zinc/05/25/35/1068052535.db2.gz OOWXUYOHGPHVOW-UHFFFAOYSA-N -2 3 456.499 3.238 20 0 JGADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)N[C@H](C)[C@H](O)c2ccccc2)c1 ZINC001298868109 1064671737 /nfs/dbraw/zinc/67/17/37/1064671737.db2.gz DWBLRSUAJQCLEF-QRQCRPRQSA-N -2 3 456.520 3.054 20 0 JGADHL O=C(c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-])N1C[C@@H]2CCC[C@]2(CO)C1 ZINC001302399563 1066979509 /nfs/dbraw/zinc/97/95/09/1066979509.db2.gz BZDIOSSSCFYUHJ-LHSJRXKWSA-N -2 3 450.944 3.081 20 0 JGADHL O=C(NCc1cc(=O)[n-]c(C2CC2)n1)c1ccc(Cl)cc1[N-]S(=O)(=O)c1ccccc1 ZINC001303519842 1068052616 /nfs/dbraw/zinc/05/26/16/1068052616.db2.gz YIWHIXGRXYAULK-UHFFFAOYSA-N -2 3 458.927 3.444 20 0 JGADHL CSc1nc(CNC(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)c(C)c3)cc2)cc(=O)[n-]1 ZINC001299993852 1065300659 /nfs/dbraw/zinc/30/06/59/1065300659.db2.gz NSSIYAOWJJTQIG-UHFFFAOYSA-N -2 3 458.565 3.252 20 0 JGADHL CCCCc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NC3(c4nnn[n-]4)CCC3)c2)cc1 ZINC001303221788 1067758483 /nfs/dbraw/zinc/75/84/83/1067758483.db2.gz JQKLTQVOFRKVQQ-UHFFFAOYSA-N -2 3 454.556 3.152 20 0 JGADHL CCCCc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NC3(c4nn[n-]n4)CCC3)c2)cc1 ZINC001303221788 1067758491 /nfs/dbraw/zinc/75/84/91/1067758491.db2.gz JQKLTQVOFRKVQQ-UHFFFAOYSA-N -2 3 454.556 3.152 20 0 JGADHL CCOC(=O)c1cccc2[n-]c(NC(=O)c3cccc([N-]S(=O)(=O)C(F)(F)F)c3)nc21 ZINC001304884470 1067928697 /nfs/dbraw/zinc/92/86/97/1067928697.db2.gz SHSSAUJSTYONMU-UHFFFAOYSA-N -2 3 456.402 3.253 20 0 JGADHL CSc1nc([N-]S(=O)(=O)c2cc(Br)ccc2Br)cc(=O)[n-]1 ZINC000016035386 563012790 /nfs/dbraw/zinc/01/27/90/563012790.db2.gz UPZCVRLVCLLDNL-UHFFFAOYSA-N -2 3 455.153 3.230 20 0 JGADHL