smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(-c2n[nH]c3c2[C@H](c2ccccc2F)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000009679116 569559757 /nfs/dbraw/zinc/55/97/57/569559757.db2.gz ZPZCAJXFULSLLX-QHCPKHFHSA-N -1 2 427.435 4.972 50 0 IJAALM Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2F)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000009679114 569559778 /nfs/dbraw/zinc/55/97/78/569559778.db2.gz ZPZCAJXFULSLLX-HSZRJFAPSA-N -1 2 427.435 4.972 50 0 IJAALM COc1cc2c(cc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1Cl)oc1ccccc12 ZINC000003259569 556807451 /nfs/dbraw/zinc/80/74/51/556807451.db2.gz IKPYHNBOOZDGNC-UHFFFAOYSA-N -1 2 431.853 4.747 50 0 IJAALM COc1ccccc1[C@@H]1c2c([nH]nc2-c2ccccc2)C(=O)N1c1ccc(C(=O)[O-])cc1 ZINC000009679090 569559712 /nfs/dbraw/zinc/55/97/12/569559712.db2.gz GPHDJNDWDKFHFE-HSZRJFAPSA-N -1 2 425.444 4.533 50 0 IJAALM COc1ccccc1[C@H]1c2c([nH]nc2-c2ccccc2)C(=O)N1c1ccc(C(=O)[O-])cc1 ZINC000009679091 569559749 /nfs/dbraw/zinc/55/97/49/569559749.db2.gz GPHDJNDWDKFHFE-QHCPKHFHSA-N -1 2 425.444 4.533 50 0 IJAALM CN(Cc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1C(=O)[O-] ZINC000058013923 569444978 /nfs/dbraw/zinc/44/49/78/569444978.db2.gz WQIAPQWJRLEMIR-UHFFFAOYSA-N -1 2 436.942 4.537 50 0 IJAALM O=C([O-])C[C@H]1c2cccnc2Oc2cc(=O)c3c(O)c(-c4ccc(Cl)cc4)coc-3c21 ZINC000253400284 569264785 /nfs/dbraw/zinc/26/47/85/569264785.db2.gz DULZSECCWCBPIE-AWEZNQCLSA-N -1 2 435.819 4.926 50 0 biogenic IJAALM CCC(CC)[NH+]1C/C(=C\c2ccc(C(=O)[O-])cc2)C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)C1 ZINC000096316127 557776053 /nfs/dbraw/zinc/77/60/53/557776053.db2.gz DWLYMSCBAXNXNK-JFMUQQRKSA-N -1 2 433.504 4.623 50 0 IJAALM COc1cccc([C@H]2c3c([nH]nc3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)c1 ZINC000008667114 562960580 /nfs/dbraw/zinc/96/05/80/562960580.db2.gz DTABBKIZIHGZTM-QHCPKHFHSA-N -1 2 425.444 4.533 50 0 IJAALM O=C([O-])c1ccc(-c2nc3ccc(Cl)cn3c2-c2c(=O)oc3ccccc3c2O)cc1 ZINC000524732143 569126684 /nfs/dbraw/zinc/12/66/84/569126684.db2.gz ZDKOFDZAYQQTST-UHFFFAOYSA-N -1 2 432.819 4.832 50 0 biogenic IJAALM CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])O ZINC000013507461 556510245 /nfs/dbraw/zinc/51/02/45/556510245.db2.gz ZQTAMPRZFOOEEP-RISUCRHXSA-N -1 2 434.510 4.813 50 0 IJAALM CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])O ZINC000013507461 556510247 /nfs/dbraw/zinc/51/02/47/556510247.db2.gz ZQTAMPRZFOOEEP-RISUCRHXSA-N -1 2 434.510 4.813 50 0 IJAALM Cc1ccc(-c2n[nH]c3c2[C@H](c2cccc(O)c2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000008595571 556190275 /nfs/dbraw/zinc/19/02/75/556190275.db2.gz VGUQVYZXABOXCX-QHCPKHFHSA-N -1 2 425.444 4.539 50 0 in-vitro IJAALM COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccccc1Oc1ccccc1Cl ZINC000015756956 556548873 /nfs/dbraw/zinc/54/88/73/556548873.db2.gz PAFJNBHVTCHJRG-UHFFFAOYSA-N -1 2 433.869 4.640 50 0 IJAALM CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)([O-])O ZINC000005510441 556057217 /nfs/dbraw/zinc/05/72/17/556057217.db2.gz ZQTAMPRZFOOEEP-RHXDWXJHSA-N -1 2 434.510 4.813 50 0 IJAALM CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](O)CO[P@](=O)([O-])O ZINC000005510441 556057220 /nfs/dbraw/zinc/05/72/20/556057220.db2.gz ZQTAMPRZFOOEEP-RHXDWXJHSA-N -1 2 434.510 4.813 50 0 IJAALM O=C([O-])C[C@@H]1c2cccnc2Oc2cc(=O)c3c(O)c(-c4ccc(Cl)cc4)coc-3c21 ZINC000253400287 569264809 /nfs/dbraw/zinc/26/48/09/569264809.db2.gz DULZSECCWCBPIE-CQSZACIVSA-N -1 2 435.819 4.926 50 0 biogenic IJAALM CCOc1ccc2nc(NS(=O)(=O)c3cc(C(=O)[O-])c(Cl)cc3Cl)sc2c1 ZINC000000646686 555521303 /nfs/dbraw/zinc/52/13/03/555521303.db2.gz AXVDRFNYZSGRIB-UHFFFAOYSA-N -1 2 447.321 4.501 50 0 IJAALM O=c1[nH]c2ccccc2c([O-])c1C(c1ccc(Cl)cc1)c1c(=O)[nH]c2ccccc2c1O ZINC000018240762 556687591 /nfs/dbraw/zinc/68/75/91/556687591.db2.gz FAIYIIQEOYDBRL-UHFFFAOYSA-N -1 2 444.874 4.614 50 0 IJAALM Cc1[nH]c2ccccc2c1[C@@H]1[C@H]2C(=O)N(c3ccccc3C)C(=O)[C@@H]2ON1c1ccccc1 ZINC000226830365 557809671 /nfs/dbraw/zinc/80/96/71/557809671.db2.gz YPXKOARMYJJBTQ-UBFVSLLYSA-N -1 2 437.499 4.836 50 0 IJAALM Cc1ccc(-c2n[nH]c3c2[C@@H](c2cccc(O)c2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000008595569 556190172 /nfs/dbraw/zinc/19/01/72/556190172.db2.gz VGUQVYZXABOXCX-HSZRJFAPSA-N -1 2 425.444 4.539 50 0 in-vitro IJAALM COc1cccc([C@@H]2c3c([nH]nc3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)c1 ZINC000008667113 562960610 /nfs/dbraw/zinc/96/06/10/562960610.db2.gz DTABBKIZIHGZTM-HSZRJFAPSA-N -1 2 425.444 4.533 50 0 IJAALM Cc1ccc(-c2n[nH]c3c2[C@H](c2ccc(F)cc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000009679112 569559812 /nfs/dbraw/zinc/55/98/12/569559812.db2.gz YRWFJDWUJJVWKI-QHCPKHFHSA-N -1 2 427.435 4.972 50 0 IJAALM CCC(CC)[NH+]1C/C(=C/c2ccc(C(=O)[O-])cc2)C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)C1 ZINC000096316126 557776014 /nfs/dbraw/zinc/77/60/14/557776014.db2.gz DWLYMSCBAXNXNK-JZTLMNBPSA-N -1 2 433.504 4.623 50 0 IJAALM COc1ccccc1[C@H]1c2c([nH]nc2-c2ccc(C)cc2)C(=O)N1c1ccc(C(=O)[O-])cc1 ZINC000009679109 569559745 /nfs/dbraw/zinc/55/97/45/569559745.db2.gz GMTJIKUSLABAAA-DEOSSOPVSA-N -1 2 439.471 4.842 50 0 IJAALM Cc1[nH]c2ccccc2c1[C@@H]1[C@@H]2C(=O)N(c3ccccc3C)C(=O)[C@@H]2ON1c1ccccc1 ZINC000226830351 557809611 /nfs/dbraw/zinc/80/96/11/557809611.db2.gz YPXKOARMYJJBTQ-ISJGIBHGSA-N -1 2 437.499 4.836 50 0 IJAALM O=C([O-])C(CCCCOCc1ccccc1)(CCCCOCc1ccccc1)C(=O)O ZINC000004532539 555999922 /nfs/dbraw/zinc/99/99/22/555999922.db2.gz JCJOQHYCYDUHQR-UHFFFAOYSA-N -1 2 428.525 4.916 50 0 IJAALM O=C([O-])c1cc(NS(=O)(=O)c2ccc(Cl)s2)ccc1N1CCCCCCC1 ZINC000058013926 569444971 /nfs/dbraw/zinc/44/49/71/569444971.db2.gz AYKNKVYQWKFRKT-UHFFFAOYSA-N -1 2 428.963 4.671 50 0 IJAALM COc1ccccc1[C@@H]1c2c([nH]nc2-c2ccc(C)cc2)C(=O)N1c1ccc(C(=O)[O-])cc1 ZINC000009679107 569559741 /nfs/dbraw/zinc/55/97/41/569559741.db2.gz GMTJIKUSLABAAA-XMMPIXPASA-N -1 2 439.471 4.842 50 0 IJAALM Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(F)cc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000009679111 569559790 /nfs/dbraw/zinc/55/97/90/569559790.db2.gz YRWFJDWUJJVWKI-HSZRJFAPSA-N -1 2 427.435 4.972 50 0 IJAALM