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-])COc1ccccc1CN=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N+](=O)[O-] ZINC000012562593 553394929 /nfs/dbraw/zinc/39/49/29/553394929.db2.gz KCNVWDAKJMNPQG-FSJBWODESA-N -2 1 504.908 3.958 40 30 KHEBML O=C1C(=O)C(=C(c2ccccc2S(=O)(=O)[O-])c2cc(Br)c([O-])c(O)c2O)CC(Br)C1=O ZINC000095736136 553711283 /nfs/dbraw/zinc/71/12/83/553711283.db2.gz OFGMIFSHIIPSLI-UKTHLTGXSA-N -2 1 576.171 3.804 40 30 KHEBML Nc1c(-c2nc3ccccc3s2)c([O-])cn1N=Cc1ccc(-c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)o1 ZINC000097982665 554004790 /nfs/dbraw/zinc/00/47/90/554004790.db2.gz BCJNDOIKCMLPNI-AMVVHIIESA-N -2 1 557.617 3.693 40 30 KHEBML O=C1C(=O)C(=C(c2ccccc2S(=O)(=O)[O-])c2cc(Br)c([O-])c(O)c2O)CC(Br)C1=O ZINC000100075219 554204154 /nfs/dbraw/zinc/20/41/54/554204154.db2.gz OFGMIFSHIIPSLI-LCYFTJDESA-N -2 1 576.171 3.804 40 30 KHEBML CN(C)c1nc(=NN=Cc2cc(Br)c([O-])c(Br)c2[O-])nc(NCc2ccccc2)[nH]1 ZINC000100921235 554521333 /nfs/dbraw/zinc/52/13/33/554521333.db2.gz IATZPUSFAHLZSS-AUEPDCJTSA-N -2 1 537.216 3.932 40 30 KHEBML O=C([O-])c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000102980669 555187560 /nfs/dbraw/zinc/18/75/60/555187560.db2.gz NRZHSHQNTBJPTB-LSHDLFTRSA-N -2 1 535.878 3.807 40 30 KHEBML CN(C)c1ccc(C=[NH+][N-]c2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1[N+](=O)[O-] ZINC000102982255 555188411 /nfs/dbraw/zinc/18/84/11/555188411.db2.gz WIAKVATUJOKSHW-YDZHTSKRSA-N -2 1 528.503 3.514 40 30 KHEBML C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)[O-])cc3)c(OCC)c2)C(=O)[N-]C1=S ZINC000408900950 1066604932 /nfs/dbraw/zinc/60/49/32/1066604932.db2.gz AMTVSZKLYYCPTK-LICLKQGHSA-N -2 1 500.960 3.829 40 30 KHEBML C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3cccc(C(=O)[O-])c3)c(OCC)c2)C(=O)[N-]C1=S ZINC000408901023 1066604920 /nfs/dbraw/zinc/60/49/20/1066604920.db2.gz BOWMPABIHRQESE-LICLKQGHSA-N -2 1 545.411 3.938 40 30 KHEBML C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCc3ccc(C(=O)[O-])cc3)cc2Br)C(=O)[N-]C1=S ZINC000408901428 1066604076 /nfs/dbraw/zinc/60/40/76/1066604076.db2.gz FCXDPFIPLBEUKQ-LICLKQGHSA-N -2 1 545.411 3.938 40 30 KHEBML C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(Br)c2)C(=O)[N-]C1=S ZINC000408901551 1066604093 /nfs/dbraw/zinc/60/40/93/1066604093.db2.gz GIZXDXSQNTWLQE-MHWRWJLKSA-N -2 1 501.358 3.539 40 30 KHEBML C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(C(=O)[O-])cc3)c(I)c2)C(=O)[N-]C1=S ZINC000408901805 1066604070 /nfs/dbraw/zinc/60/40/70/1066604070.db2.gz CPEKQIVSABYWMW-OVCLIPMQSA-N -2 1 674.254 3.986 40 30 KHEBML C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCc3cccc(C(=O)[O-])c3)cc2Br)C(=O)[N-]C1=S ZINC000408902119 1066225867 /nfs/dbraw/zinc/22/58/67/1066225867.db2.gz KJECTQZRRBLOEH-LICLKQGHSA-N -2 1 545.411 3.938 40 30 KHEBML C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(C(=O)[O-])cc3)c(OCC)c2)C(=O)[N-]C1=S ZINC000408902124 1066225256 /nfs/dbraw/zinc/22/52/56/1066225256.db2.gz KKMGCNASTKZBHC-LICLKQGHSA-N -2 1 592.411 3.780 40 30 KHEBML C=CCc1cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408902626 1066604060 /nfs/dbraw/zinc/60/40/60/1066604060.db2.gz OYCKSSMUOOMOOH-KGENOOAVSA-N -2 1 506.580 3.904 40 30 KHEBML C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C(=O)[N-]C1=S ZINC000408902758 1066603572 /nfs/dbraw/zinc/60/35/72/1066603572.db2.gz RBMQHOUVJJTKNQ-CXUHLZMHSA-N -2 1 531.384 3.548 40 30 KHEBML C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C(=O)[N-]C1=S ZINC000408902824 1066603614 /nfs/dbraw/zinc/60/36/14/1066603614.db2.gz LRKBRHCJXZPMQE-MHWRWJLKSA-N -2 1 501.358 3.539 40 30 KHEBML C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3cccc(C(=O)[O-])c3)c(OCC)c2)C(=O)[N-]C1=S ZINC000408902931 1066603514 /nfs/dbraw/zinc/60/35/14/1066603514.db2.gz SIRGKNRAFHFJEQ-LICLKQGHSA-N -2 1 592.411 3.780 40 30 KHEBML C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(C(=O)[O-])cc2)C(=O)[N-]C1=S ZINC000408903098 1066603669 /nfs/dbraw/zinc/60/36/69/1066603669.db2.gz ULRFRYHMUMFATR-GZTJUZNOSA-N -2 1 501.358 3.539 40 30 KHEBML C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccc(C(=O)[O-])cc3)cc2Br)C(=O)[N-]C1=S ZINC000408903365 1066227447 /nfs/dbraw/zinc/22/74/47/1066227447.db2.gz RPZHZVWCROTQNX-CXUHLZMHSA-N -2 1 531.384 3.548 40 30 KHEBML C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)C(=O)[N-]C1=S ZINC000408903384 1066602694 /nfs/dbraw/zinc/60/26/94/1066602694.db2.gz SHAAQUFIUFSWQV-CXUHLZMHSA-N -2 1 531.384 3.548 40 30 KHEBML C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3cccc(C(=O)[O-])c3)cc2Br)C(=O)[N-]C1=S ZINC000408903418 1066602615 /nfs/dbraw/zinc/60/26/15/1066602615.db2.gz XMHGXJXMTYCNSS-CXUHLZMHSA-N -2 1 531.384 3.548 40 30 KHEBML C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc(C(=O)[O-])c3)c(OCC)c2)C(=O)[N-]C1=S ZINC000408903530 1066602702 /nfs/dbraw/zinc/60/27/02/1066602702.db2.gz ZEYPJUZODAXECA-LICLKQGHSA-N -2 1 500.960 3.829 40 30 KHEBML C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(C(=O)[O-])cc3)c(OCC)c2)C(=O)[N-]C1=S ZINC000408903556 1066227536 /nfs/dbraw/zinc/22/75/36/1066227536.db2.gz ZRKNJPLBFAFBHA-LICLKQGHSA-N -2 1 545.411 3.938 40 30 KHEBML