smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)[N@H+](C)Cc1ccccc1N1CCCCC1 ZINC000012555016 524248048 /nfs/dbraw/zinc/24/80/48/524248048.db2.gz DMQZNHOMTJHKKR-INIZCTEOSA-N 1 1 430.936 4.698 50 5 IJBAMO C[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)[N@@H+](C)Cc1ccccc1N1CCCCC1 ZINC000012555016 524248073 /nfs/dbraw/zinc/24/80/73/524248073.db2.gz DMQZNHOMTJHKKR-INIZCTEOSA-N 1 1 430.936 4.698 50 5 IJBAMO O=C1N[C@@H](C=Cc2cccc([N+](=O)[O-])c2)Nc2sc3c(c21)CC[N@@H+](Cc1ccccc1)C3 ZINC000015947370 568859302 /nfs/dbraw/zinc/85/93/02/568859302.db2.gz OAXGUCMUDYFMLK-VFCOFNOGSA-N 1 1 446.532 4.984 50 5 IJBAMO O=C1N[C@@H](C=Cc2cccc([N+](=O)[O-])c2)Nc2sc3c(c21)CC[N@H+](Cc1ccccc1)C3 ZINC000015947370 568859303 /nfs/dbraw/zinc/85/93/03/568859303.db2.gz OAXGUCMUDYFMLK-VFCOFNOGSA-N 1 1 446.532 4.984 50 5 IJBAMO O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@@H]([NH2+]Cc1cccs1)c1ccccc1 ZINC000015982061 568861662 /nfs/dbraw/zinc/86/16/62/568861662.db2.gz KAERQQOQTZLGFA-SFHVURJKSA-N 1 1 446.326 4.888 50 5 IJBAMO COc1ccc(N(C(=O)c2ccccc2)C2CC[NH+](Cc3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000037559981 569200958 /nfs/dbraw/zinc/20/09/58/569200958.db2.gz OBTQDRQURACADS-UHFFFAOYSA-N 1 1 445.519 4.915 50 5 IJBAMO O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1nc(C[NH+]2CCCCCC2)cs1 ZINC000012527379 527358922 /nfs/dbraw/zinc/35/89/22/527358922.db2.gz XBXRWTDWHYRWSB-UHFFFAOYSA-N 1 1 446.576 4.626 50 5 IJBAMO C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N1CCC[C@@H]([N@@H+](C)Cc2ccccc2)CC1 ZINC000229901334 556406933 /nfs/dbraw/zinc/40/69/33/556406933.db2.gz XXLFZYIEKRLHSY-IEBWSBKVSA-N 1 1 444.963 4.562 50 5 IJBAMO CC(C)C(=O)N(C[C@H]1C[N@@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccc(F)cc1)C(C)C ZINC000034740713 568737789 /nfs/dbraw/zinc/73/77/89/568737789.db2.gz XWGCDHWXSAWKSP-ZJSXRUAMSA-N 1 1 441.547 4.843 50 5 IJBAMO O=C(NC[C@H](c1cccs1)[N@@H+]1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012342371 526581994 /nfs/dbraw/zinc/58/19/94/526581994.db2.gz IEUWQYANGGXDPK-HXUWFJFHSA-N 1 1 441.940 4.839 50 5 IJBAMO O=C(NC[C@H](c1cccs1)[N@H+]1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012342371 526581999 /nfs/dbraw/zinc/58/19/99/526581999.db2.gz IEUWQYANGGXDPK-HXUWFJFHSA-N 1 1 441.940 4.839 50 5 IJBAMO Cc1nc(N2CCCCC2)cc(Nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)[nH+]1 ZINC000033014159 556664553 /nfs/dbraw/zinc/66/45/53/556664553.db2.gz HXHAPCMHJFSSFT-UHFFFAOYSA-N 1 1 432.484 4.679 50 5 IJBAMO Cc1nc(Nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc(N2CCCCC2)[nH+]1 ZINC000033014159 556664556 /nfs/dbraw/zinc/66/45/56/556664556.db2.gz HXHAPCMHJFSSFT-UHFFFAOYSA-N 1 1 432.484 4.679 50 5 IJBAMO CC(C)C(=O)N(C[C@@H]1C[N@@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccc(F)cc1)C(C)C ZINC000034740712 568737786 /nfs/dbraw/zinc/73/77/86/568737786.db2.gz XWGCDHWXSAWKSP-XUZZJYLKSA-N 1 1 441.547 4.843 50 5 IJBAMO CCOc1ccc(C[N@@H+](CCc2ccc3c(c2)OCO3)Cc2ccccc2[N+](=O)[O-])cc1 ZINC000015686201 568804550 /nfs/dbraw/zinc/80/45/50/568804550.db2.gz ZLELDTKPGQQIDQ-UHFFFAOYSA-N 1 1 434.492 4.967 50 5 IJBAMO Cc1cc(NC(=O)C[NH+]2CCC(Cc3ccccc3)CC2)nc2c3ccccc3oc(=O)c12 ZINC000009608933 569552255 /nfs/dbraw/zinc/55/22/55/569552255.db2.gz HCYBJPYCOSLHRH-UHFFFAOYSA-N 1 1 441.531 4.543 50 5 IJBAMO CCCC[N@@H+](CC(=O)Nc1cc(C)c2c(=O)oc3ccccc3c2n1)Cc1ccccc1 ZINC000009608915 569552282 /nfs/dbraw/zinc/55/22/82/569552282.db2.gz YTSXMRMUQXQMEG-UHFFFAOYSA-N 1 1 429.520 4.890 50 5 IJBAMO CCCCn1c(Cn2cc[nH+]c2C)nc2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc21 ZINC000021149220 521363941 /nfs/dbraw/zinc/36/39/41/521363941.db2.gz BOODXNDNNGEFGD-UHFFFAOYSA-N 1 1 432.484 4.550 50 5 IJBAMO C[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)[N@H+](C)Cc1ccccc1N1CCCCC1 ZINC000012555015 526129738 /nfs/dbraw/zinc/12/97/38/526129738.db2.gz DMQZNHOMTJHKKR-MRXNPFEDSA-N 1 1 430.936 4.698 50 5 IJBAMO C[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)[N@@H+](C)Cc1ccccc1N1CCCCC1 ZINC000012555015 526129751 /nfs/dbraw/zinc/12/97/51/526129751.db2.gz DMQZNHOMTJHKKR-MRXNPFEDSA-N 1 1 430.936 4.698 50 5 IJBAMO C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N1CCC[C@H]([N@@H+](C)Cc2ccccc2)CC1 ZINC000089553069 568937384 /nfs/dbraw/zinc/93/73/84/568937384.db2.gz XXLFZYIEKRLHSY-MJGOQNOKSA-N 1 1 444.963 4.562 50 5 IJBAMO CCCCn1c(C[NH+]2CCCCC2)nc2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc21 ZINC000065322350 569136564 /nfs/dbraw/zinc/13/65/64/569136564.db2.gz OVWUFKXQMAOSSD-UHFFFAOYSA-N 1 1 435.528 4.983 50 5 IJBAMO O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019832030 569330203 /nfs/dbraw/zinc/33/02/03/569330203.db2.gz MBXSKZCCXMQRTQ-UHFFFAOYSA-N 1 1 435.911 4.796 50 5 IJBAMO O=C(c1ccc(Cl)cc1)c1cc([N+](=O)[O-])ccc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000055491794 569406299 /nfs/dbraw/zinc/40/62/99/569406299.db2.gz COWSUMWGEGDWII-UHFFFAOYSA-N 1 1 435.911 4.801 50 5 IJBAMO CCCCn1c(Cn2cc[nH+]c2C)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21 ZINC000020595003 521364934 /nfs/dbraw/zinc/36/49/34/521364934.db2.gz IPBIXHJOUASJRI-UHFFFAOYSA-N 1 1 432.484 4.550 50 5 IJBAMO CC(C)C(=O)N(C[C@H]1C[N@@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccc(F)cc1)C(C)C ZINC000105050301 557473876 /nfs/dbraw/zinc/47/38/76/557473876.db2.gz XWGCDHWXSAWKSP-QPPBQGQZSA-N 1 1 441.547 4.843 50 5 IJBAMO O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019827998 569330153 /nfs/dbraw/zinc/33/01/53/569330153.db2.gz HTSHBXXDCFWAND-UHFFFAOYSA-N 1 1 435.911 4.796 50 5 IJBAMO CCCN(C(=O)c1ccc(OCC)c([N+](=O)[O-])c1)[C@H]1CCC[N@@H+](Cc2ccccc2)C1 ZINC000058202973 569450394 /nfs/dbraw/zinc/45/03/94/569450394.db2.gz YYSPCMHNBUZEJX-NRFANRHFSA-N 1 1 425.529 4.510 50 5 IJBAMO C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N1CCC[C@@H]([N@@H+](C)Cc2ccccc2)CC1 ZINC000229901328 556406598 /nfs/dbraw/zinc/40/65/98/556406598.db2.gz XXLFZYIEKRLHSY-PKOBYXMFSA-N 1 1 444.963 4.562 50 5 IJBAMO CCOC(=O)N1CC[C@H](C[N@H+](Cc2ccc([N+](=O)[O-])s2)Cc2ccc(Cl)cc2)C1 ZINC000073242307 556658927 /nfs/dbraw/zinc/65/89/27/556658927.db2.gz MMJJNHOIVCGAAP-MRXNPFEDSA-N 1 1 437.949 4.790 50 5 in-vivo IJBAMO CCOC(=O)N1CC[C@H](C[N@@H+](Cc2ccc([N+](=O)[O-])s2)Cc2ccc(Cl)cc2)C1 ZINC000073242307 556658929 /nfs/dbraw/zinc/65/89/29/556658929.db2.gz MMJJNHOIVCGAAP-MRXNPFEDSA-N 1 1 437.949 4.790 50 5 in-vivo IJBAMO Cc1nc(N2CCCCC2)cc(Nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)[nH+]1 ZINC000015838360 568844171 /nfs/dbraw/zinc/84/41/71/568844171.db2.gz SBQAAWYSGYAUAD-UHFFFAOYSA-N 1 1 432.484 4.679 50 5 IJBAMO Cc1nc(Nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc(N2CCCCC2)[nH+]1 ZINC000015838360 568844173 /nfs/dbraw/zinc/84/41/73/568844173.db2.gz SBQAAWYSGYAUAD-UHFFFAOYSA-N 1 1 432.484 4.679 50 5 IJBAMO Cc1cccc(C2=NN(C(=O)CC[N@@H+]3CCC[C@@H](C)C3)[C@@H](c3ccccc3[N+](=O)[O-])C2)c1 ZINC000225425930 569299798 /nfs/dbraw/zinc/29/97/98/569299798.db2.gz UDGIZZYVUDTVBX-NTKDMRAZSA-N 1 1 434.540 4.703 50 5 IJBAMO CCOC(=O)c1cc(C(=O)Nc2ccccc2C[N@@H+](C)C2CCCCC2)cc([N+](=O)[O-])c1 ZINC000024831334 557165386 /nfs/dbraw/zinc/16/53/86/557165386.db2.gz KGQQGUNADXROEF-UHFFFAOYSA-N 1 1 439.512 4.788 50 5 IJBAMO Cc1ccc([C@H]2C3=C([NH+]=C4N=CNN42)c2ccccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000002915205 569425165 /nfs/dbraw/zinc/42/51/65/569425165.db2.gz YPBBPGWKPLATIX-BJKOFHAPSA-N 1 1 437.459 4.707 50 5 IJBAMO C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[NH+]1CCC(c2c[nH]c3ccccc32)CC1 ZINC000010139991 569578106 /nfs/dbraw/zinc/57/81/06/569578106.db2.gz PLYZZVXQBGASSG-AWEZNQCLSA-N 1 1 426.904 4.936 50 5 IJBAMO CCCCn1c(Cn2cc[nH+]c2C)nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21 ZINC000020594999 521363119 /nfs/dbraw/zinc/36/31/19/521363119.db2.gz KVOHHGJICHGLEG-UHFFFAOYSA-N 1 1 432.484 4.550 50 5 IJBAMO Cc1cccc(C2=NN(C(=O)CC[N@@H+]3CCC[C@H](C)C3)[C@@H](c3ccccc3[N+](=O)[O-])C2)c1 ZINC000170619400 569147575 /nfs/dbraw/zinc/14/75/75/569147575.db2.gz UDGIZZYVUDTVBX-YADARESESA-N 1 1 434.540 4.703 50 5 IJBAMO CC(C)C[N@@H+](CC(=O)N1CCS[C@@H]1c1ccccc1Cl)Cc1ccc([N+](=O)[O-])cc1 ZINC000035843627 519709652 /nfs/dbraw/zinc/70/96/52/519709652.db2.gz QVBNZCSLXKPNBB-JOCHJYFZSA-N 1 1 447.988 4.980 50 5 IJBAMO C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[N@H+](C)Cc1ccccc1N1CCCCC1 ZINC000012561944 524259915 /nfs/dbraw/zinc/25/99/15/524259915.db2.gz CGORIUHOELSYEZ-INIZCTEOSA-N 1 1 430.936 4.698 50 5 IJBAMO C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[N@@H+](C)Cc1ccccc1N1CCCCC1 ZINC000012561944 524259920 /nfs/dbraw/zinc/25/99/20/524259920.db2.gz CGORIUHOELSYEZ-INIZCTEOSA-N 1 1 430.936 4.698 50 5 IJBAMO COc1cccc(NC(=O)c2ccc(NCCC[N@@H+]3C[C@H](C)C[C@H](C)C3)c([N+](=O)[O-])c2)c1 ZINC000013544520 556696433 /nfs/dbraw/zinc/69/64/33/556696433.db2.gz LRAMWMMVZIGQPU-HDICACEKSA-N 1 1 440.544 4.636 50 5 in-vivo IJBAMO Cc1ccc2oc3cc(NCC[NH+]4CCCC4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 ZINC000008964816 569491290 /nfs/dbraw/zinc/49/12/90/569491290.db2.gz NNPXLZIPVKJQAH-UHFFFAOYSA-N 1 1 439.515 4.757 50 5 biogenic IJBAMO O=C(NC[C@@H](c1cccs1)[N@@H+]1CCc2ccccc2C1)c1ccc([N+](=O)[O-])cc1Cl ZINC000022907866 526494463 /nfs/dbraw/zinc/49/44/63/526494463.db2.gz LPBLDCGNFQFCID-FQEVSTJZSA-N 1 1 441.940 4.839 50 5 IJBAMO O=C(NC[C@@H](c1cccs1)[N@H+]1CCc2ccccc2C1)c1ccc([N+](=O)[O-])cc1Cl ZINC000022907866 526494465 /nfs/dbraw/zinc/49/44/65/526494465.db2.gz LPBLDCGNFQFCID-FQEVSTJZSA-N 1 1 441.940 4.839 50 5 IJBAMO Cc1ccc(C[N@@H+]2CC[C@@H](CN(C)Cc3coc(-c4ccc([N+](=O)[O-])cc4)n3)C2)s1 ZINC000408516878 557411835 /nfs/dbraw/zinc/41/18/35/557411835.db2.gz LVZGFRHSICRTTN-KRWDZBQOSA-N 1 1 426.542 4.574 50 5 IJBAMO C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2c3ccccc3Sc3ccccc32)CC1 ZINC000016447816 568903010 /nfs/dbraw/zinc/90/30/10/568903010.db2.gz KZRGOHGCKRLJHK-UHFFFAOYSA-N 1 1 446.532 4.790 50 5 IJBAMO COc1cc(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1OCc1ccccc1 ZINC000016662797 568931615 /nfs/dbraw/zinc/93/16/15/568931615.db2.gz XBARFRWXPZBJHU-UHFFFAOYSA-N 1 1 433.508 4.505 50 5 IJBAMO O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000013954690 556976388 /nfs/dbraw/zinc/97/63/88/556976388.db2.gz LHMSHLWYQPENSG-UHFFFAOYSA-N 1 1 435.911 4.796 50 5 IJBAMO COc1cc([N+](=O)[O-])ccc1NC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000016347062 568877287 /nfs/dbraw/zinc/87/72/87/568877287.db2.gz NBABWKXKDBGVIV-UHFFFAOYSA-N 1 1 446.507 4.543 50 5 IJBAMO C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N1CCC[C@H]([N@@H+](C)Cc2ccccc2)CC1 ZINC000089553067 568937404 /nfs/dbraw/zinc/93/74/04/568937404.db2.gz XXLFZYIEKRLHSY-HKUYNNGSSA-N 1 1 444.963 4.562 50 5 IJBAMO Cc1ccc([C@@H]2C3=C([NH+]=C4N=CNN42)c2ccccc2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000002915203 569425095 /nfs/dbraw/zinc/42/50/95/569425095.db2.gz YPBBPGWKPLATIX-RPWUZVMVSA-N 1 1 437.459 4.707 50 5 IJBAMO CCC[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccc([N+](=O)[O-])cc1 ZINC000035844812 521532661 /nfs/dbraw/zinc/53/26/61/521532661.db2.gz UFXYEQAGYLPNGS-UHFFFAOYSA-N 1 1 449.551 4.980 50 5 IJBAMO CCC[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccc([N+](=O)[O-])cc1 ZINC000035844812 521532671 /nfs/dbraw/zinc/53/26/71/521532671.db2.gz UFXYEQAGYLPNGS-UHFFFAOYSA-N 1 1 449.551 4.980 50 5 IJBAMO C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[N@H+](C)Cc1ccccc1N1CCCCC1 ZINC000012561943 526144852 /nfs/dbraw/zinc/14/48/52/526144852.db2.gz CGORIUHOELSYEZ-MRXNPFEDSA-N 1 1 430.936 4.698 50 5 IJBAMO C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[N@@H+](C)Cc1ccccc1N1CCCCC1 ZINC000012561943 526144857 /nfs/dbraw/zinc/14/48/57/526144857.db2.gz CGORIUHOELSYEZ-MRXNPFEDSA-N 1 1 430.936 4.698 50 5 IJBAMO CCCN(C(=O)c1ccc(OCC)c([N+](=O)[O-])c1)[C@@H]1CCC[N@@H+](Cc2ccccc2)C1 ZINC000058202972 569450354 /nfs/dbraw/zinc/45/03/54/569450354.db2.gz YYSPCMHNBUZEJX-OAQYLSRUSA-N 1 1 425.529 4.510 50 5 IJBAMO O=C(NC[C@@H](c1cccs1)[N@@H+]1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000022907855 526493802 /nfs/dbraw/zinc/49/38/02/526493802.db2.gz IEUWQYANGGXDPK-FQEVSTJZSA-N 1 1 441.940 4.839 50 5 IJBAMO O=C(NC[C@@H](c1cccs1)[N@H+]1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000022907855 526493809 /nfs/dbraw/zinc/49/38/09/526493809.db2.gz IEUWQYANGGXDPK-FQEVSTJZSA-N 1 1 441.940 4.839 50 5 IJBAMO O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020477489 527627738 /nfs/dbraw/zinc/62/77/38/527627738.db2.gz KVOXNIUSFWWMFM-CCEZHUSRSA-N 1 1 427.504 4.542 50 5 IJBAMO O=C1N[C@H](C=Cc2cccc([N+](=O)[O-])c2)Nc2sc3c(c21)CC[N@@H+](Cc1ccccc1)C3 ZINC000015947372 568859274 /nfs/dbraw/zinc/85/92/74/568859274.db2.gz OAXGUCMUDYFMLK-YUQDSPFASA-N 1 1 446.532 4.984 50 5 IJBAMO O=C1N[C@H](C=Cc2cccc([N+](=O)[O-])c2)Nc2sc3c(c21)CC[N@H+](Cc1ccccc1)C3 ZINC000015947372 568859275 /nfs/dbraw/zinc/85/92/75/568859275.db2.gz OAXGUCMUDYFMLK-YUQDSPFASA-N 1 1 446.532 4.984 50 5 IJBAMO Cc1c(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4F)CC3)cc2)cccc1[N+](=O)[O-] ZINC000057243087 569430161 /nfs/dbraw/zinc/43/01/61/569430161.db2.gz PVAIHVYYTVJCJP-UHFFFAOYSA-N 1 1 448.498 4.617 50 5 IJBAMO CN(C)C(=C(c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Cl)c([N+](=O)[O-])c1)[NH+](C)C ZINC000008716689 569471013 /nfs/dbraw/zinc/47/10/13/569471013.db2.gz WHWCCIICMILNIL-UHFFFAOYSA-N 1 1 425.272 4.650 50 5 IJBAMO CCn1c2ccccc2c2cc(C[NH+]3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)ccc21 ZINC000019807975 569329782 /nfs/dbraw/zinc/32/97/82/569329782.db2.gz QVHAAVSXVQKDOH-UHFFFAOYSA-N 1 1 442.519 4.681 50 5 IJBAMO Cc1ccc([C@H]2C3=C([NH+]=C4N=CNN42)c2ccccc2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000002915202 569425128 /nfs/dbraw/zinc/42/51/28/569425128.db2.gz YPBBPGWKPLATIX-ZEQRLZLVSA-N 1 1 437.459 4.707 50 5 IJBAMO O=C(CSc1ccccc1[N+](=O)[O-])N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000013131576 569125421 /nfs/dbraw/zinc/12/54/21/569125421.db2.gz BYPDLFNUDGEONQ-UHFFFAOYSA-N 1 1 447.560 4.621 50 5 IJBAMO Cc1cccc2oc3cc(NCC[NH+]4CCCC4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c12 ZINC000008964815 569491272 /nfs/dbraw/zinc/49/12/72/569491272.db2.gz DRZXNZDHFHYGJK-UHFFFAOYSA-N 1 1 439.515 4.757 50 5 biogenic IJBAMO O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@H]([NH2+]Cc1cccs1)c1ccccc1 ZINC000015982063 568861716 /nfs/dbraw/zinc/86/17/16/568861716.db2.gz KAERQQOQTZLGFA-GOSISDBHSA-N 1 1 446.326 4.888 50 5 IJBAMO CCOC(=O)N1CC[C@@H](C[N@H+](Cc2ccc([N+](=O)[O-])s2)Cc2ccc(Cl)cc2)C1 ZINC000073242309 556658879 /nfs/dbraw/zinc/65/88/79/556658879.db2.gz MMJJNHOIVCGAAP-INIZCTEOSA-N 1 1 437.949 4.790 50 5 in-vivo IJBAMO CCOC(=O)N1CC[C@@H](C[N@@H+](Cc2ccc([N+](=O)[O-])s2)Cc2ccc(Cl)cc2)C1 ZINC000073242309 556658882 /nfs/dbraw/zinc/65/88/82/556658882.db2.gz MMJJNHOIVCGAAP-INIZCTEOSA-N 1 1 437.949 4.790 50 5 in-vivo IJBAMO CCCCn1c(C[NH+]2CCCCC2)nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21 ZINC000046007475 557019525 /nfs/dbraw/zinc/01/95/25/557019525.db2.gz CEWGZFOOPAMREB-UHFFFAOYSA-N 1 1 435.528 4.983 50 5 IJBAMO Cc1ccc(C[N@@H+]2CC[C@H](CN(C)Cc3coc(-c4ccc([N+](=O)[O-])cc4)n3)C2)s1 ZINC000408516879 557411939 /nfs/dbraw/zinc/41/19/39/557411939.db2.gz LVZGFRHSICRTTN-QGZVFWFLSA-N 1 1 426.542 4.574 50 5 IJBAMO O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019759881 569328733 /nfs/dbraw/zinc/32/87/33/569328733.db2.gz LAAVPDRZWFXNQG-UHFFFAOYSA-N 1 1 435.911 4.796 50 5 IJBAMO O=C1N[C@@H](/C=C\c2ccc([N+](=O)[O-])cc2)Nc2sc3c(c21)CC[N@@H+](Cc1ccccc1)C3 ZINC000015947378 568859178 /nfs/dbraw/zinc/85/91/78/568859178.db2.gz KBNAAPDHVVBNHO-ZRKSWWEUSA-N 1 1 446.532 4.984 50 5 IJBAMO O=C1N[C@@H](/C=C\c2ccc([N+](=O)[O-])cc2)Nc2sc3c(c21)CC[N@H+](Cc1ccccc1)C3 ZINC000015947378 568859180 /nfs/dbraw/zinc/85/91/80/568859180.db2.gz KBNAAPDHVVBNHO-ZRKSWWEUSA-N 1 1 446.532 4.984 50 5 IJBAMO O=C1N[C@H](/C=C\c2ccc([N+](=O)[O-])cc2)Nc2sc3c(c21)CC[N@@H+](Cc1ccccc1)C3 ZINC000015947380 568859251 /nfs/dbraw/zinc/85/92/51/568859251.db2.gz KBNAAPDHVVBNHO-OMCJBDSBSA-N 1 1 446.532 4.984 50 5 IJBAMO O=C1N[C@H](/C=C\c2ccc([N+](=O)[O-])cc2)Nc2sc3c(c21)CC[N@H+](Cc1ccccc1)C3 ZINC000015947380 568859253 /nfs/dbraw/zinc/85/92/53/568859253.db2.gz KBNAAPDHVVBNHO-OMCJBDSBSA-N 1 1 446.532 4.984 50 5 IJBAMO CCCC[N@@H+](CC)Cc1cccc(CNC(=O)c2cc(SC)c(OC)cc2[N+](=O)[O-])c1 ZINC000079073932 569324678 /nfs/dbraw/zinc/32/46/78/569324678.db2.gz DVNMLPAIIHZYGF-UHFFFAOYSA-N 1 1 445.585 4.877 50 5 IJBAMO O=C(c1ccc([N+](=O)[O-])cc1)C(CN1CC2CCC(CC2)C1)C[NH+]1CC2CCC(CC2)C1 ZINC000071770306 557293253 /nfs/dbraw/zinc/29/32/53/557293253.db2.gz MDDAITPRPQBVCA-UHFFFAOYSA-N 1 1 439.600 4.638 50 5 IJBAMO Cc1nc(N2CCCCC2)cc(Nc2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)[nH+]1 ZINC000015838358 568844255 /nfs/dbraw/zinc/84/42/55/568844255.db2.gz MBYKRPZLNSATBK-UHFFFAOYSA-N 1 1 432.484 4.679 50 5 IJBAMO Cc1nc(Nc2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)cc(N2CCCCC2)[nH+]1 ZINC000015838358 568844257 /nfs/dbraw/zinc/84/42/57/568844257.db2.gz MBYKRPZLNSATBK-UHFFFAOYSA-N 1 1 432.484 4.679 50 5 IJBAMO COc1ccc(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1OCc1ccccc1 ZINC000016663018 568931563 /nfs/dbraw/zinc/93/15/63/568931563.db2.gz PCMWQBRYPBQXBJ-UHFFFAOYSA-N 1 1 433.508 4.505 50 5 IJBAMO Cc1cccc(C2=NN(C(=O)CC[N@@H+]3CCC[C@H](C)C3)[C@H](c3ccccc3[N+](=O)[O-])C2)c1 ZINC000170619399 569147585 /nfs/dbraw/zinc/14/75/85/569147585.db2.gz UDGIZZYVUDTVBX-CYFREDJKSA-N 1 1 434.540 4.703 50 5 IJBAMO CCOc1ccc(C[N@@H+](CCc2ccc3c(c2)OCO3)Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000013381839 569315202 /nfs/dbraw/zinc/31/52/02/569315202.db2.gz HCQKANYFIXITKJ-UHFFFAOYSA-N 1 1 434.492 4.967 50 5 IJBAMO Cc1ccc2[nH]c3c(cc(NCC[NH+]4CCCC4)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000009010006 569496452 /nfs/dbraw/zinc/49/64/52/569496452.db2.gz MXMZDJIAOUMNCG-UHFFFAOYSA-N 1 1 439.515 4.757 50 5 IJBAMO C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[NH+]1CCC(c2c[nH]c3ccccc32)CC1 ZINC000010139996 569578140 /nfs/dbraw/zinc/57/81/40/569578140.db2.gz PLYZZVXQBGASSG-CQSZACIVSA-N 1 1 426.904 4.936 50 5 IJBAMO O=[N+]([O-])c1ccc(NC(=S)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000019800223 563023110 /nfs/dbraw/zinc/02/31/10/563023110.db2.gz QNSGKAUXQAMFRL-UHFFFAOYSA-N 1 1 432.549 4.699 50 5 IJBAMO CCC[N@@H+](Cc1coc(-c2ccc([N+](=O)[O-])cc2)n1)C1CCN(C(=O)c2ccccc2)CC1 ZINC000089958960 569168817 /nfs/dbraw/zinc/16/88/17/569168817.db2.gz CDWGWQAEDLTALR-UHFFFAOYSA-N 1 1 448.523 4.767 50 5 IJBAMO O=C(NC[C@H](c1cccs1)[N@@H+]1CCc2ccccc2C1)c1ccc([N+](=O)[O-])cc1Cl ZINC000022907863 526582103 /nfs/dbraw/zinc/58/21/03/526582103.db2.gz LPBLDCGNFQFCID-HXUWFJFHSA-N 1 1 441.940 4.839 50 5 IJBAMO O=C(NC[C@H](c1cccs1)[N@H+]1CCc2ccccc2C1)c1ccc([N+](=O)[O-])cc1Cl ZINC000022907863 526582106 /nfs/dbraw/zinc/58/21/06/526582106.db2.gz LPBLDCGNFQFCID-HXUWFJFHSA-N 1 1 441.940 4.839 50 5 IJBAMO O=[N+]([O-])c1cc(-c2nc(-c3ccccc3)no2)ccc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000015833748 568842353 /nfs/dbraw/zinc/84/23/53/568842353.db2.gz GNBJLJSEIWDGKK-UHFFFAOYSA-N 1 1 441.491 4.634 50 5 IJBAMO CC(C)C(=O)N(C[C@@H]1C[N@@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccc(F)cc1)C(C)C ZINC000245330361 569504038 /nfs/dbraw/zinc/50/40/38/569504038.db2.gz XWGCDHWXSAWKSP-URXFXBBRSA-N 1 1 441.547 4.843 50 5 IJBAMO CC(C)C[N@@H+](CC(=O)N1CCS[C@H]1c1ccccc1Cl)Cc1ccc([N+](=O)[O-])cc1 ZINC000035843628 519709896 /nfs/dbraw/zinc/70/98/96/519709896.db2.gz QVBNZCSLXKPNBB-QFIPXVFZSA-N 1 1 447.988 4.980 50 5 IJBAMO Cc1cccc(C2=NN(C(=O)CC[N@@H+]3CCC[C@@H](C)C3)[C@H](c3ccccc3[N+](=O)[O-])C2)c1 ZINC000252516553 556690616 /nfs/dbraw/zinc/69/06/16/556690616.db2.gz UDGIZZYVUDTVBX-DVECYGJZSA-N 1 1 434.540 4.703 50 5 IJBAMO CCCCn1c(C[NH+]2CCCCC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21 ZINC000065322347 569136556 /nfs/dbraw/zinc/13/65/56/569136556.db2.gz SVYDRACYNLJRAV-UHFFFAOYSA-N 1 1 435.528 4.983 50 5 IJBAMO O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019792466 569329218 /nfs/dbraw/zinc/32/92/18/569329218.db2.gz QCYZBFFAGWLCEK-DTQAZKPQSA-N 1 1 427.504 4.542 50 5 IJBAMO O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1NCc1ccc(C[NH+]2CCOCC2)cc1 ZINC000022358752 527328045 /nfs/dbraw/zinc/32/80/45/527328045.db2.gz OROUUCRNCOILMW-UHFFFAOYSA-N 1 1 429.826 4.711 50 5 IJBAMO CCOC(=O)c1cc2nc3ccccc3c-2n(-c2ccc([N+](=O)[O-])cc2)c1/C=C/[NH+](C)C ZINC000013765993 556727977 /nfs/dbraw/zinc/72/79/77/556727977.db2.gz SEYMYYHRLOLKRR-BUHFOSPRSA-N 1 1 430.464 4.748 50 5 IJBAMO Cc1ccc([C@@H]2C3=C([NH+]=C4N=CNN42)c2ccccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000002915207 569425176 /nfs/dbraw/zinc/42/51/76/569425176.db2.gz YPBBPGWKPLATIX-DNQXCXABSA-N 1 1 437.459 4.707 50 5 IJBAMO O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000001200365 568736829 /nfs/dbraw/zinc/73/68/29/568736829.db2.gz KVDTUXDYFGIGDW-UHFFFAOYSA-N 1 1 435.911 4.796 50 5 IJBAMO COc1ccc(C(=O)N(c2ccccc2)C2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)cc1 ZINC000037559877 569200858 /nfs/dbraw/zinc/20/08/58/569200858.db2.gz COXLCWXEOPAFDV-UHFFFAOYSA-N 1 1 445.519 4.915 50 5 IJBAMO O=C(C[NH2+]C(c1ccccc1)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000057364131 569432179 /nfs/dbraw/zinc/43/21/79/569432179.db2.gz LXVOYXGPMQGVHD-UHFFFAOYSA-N 1 1 440.297 4.675 50 5 IJBAMO