PC-Compounds ::= { { id { id cid 46496103 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, element { f, o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32, 34, 34, 34 }, aid2 { 33, 13, 32, 14, 34, 27, 54, 26, 25, 27, 15, 26, 39, 10, 25, 43, 21, 12, 13, 27, 16, 21, 14, 18, 19, 20, 18, 35, 19, 22, 25, 36, 37, 23, 38, 40, 23, 41, 42, 26, 28, 29, 30, 44, 31, 45, 33, 46, 33, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop -1, lbottom 9, right 21, rtop 12, rbottom 40, parity same, type planar } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 2, 10, 0 }, { 158564, 10, -4 }, { 158564, 10, -4 }, { 149904, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 132583, 10, -4 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 141244, 10, -4 }, { 132583, 10, -4 }, { 149904, 10, -4 }, { 149904, 10, -4 }, { 71962, 10, -4 }, { 132583, 10, -4 }, { 89282, 10, -4 }, { 141244, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 123923, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 141244, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 167224, 10, -4 }, { 2866, 10, -3 }, { 158564, 10, -4 }, { 127214, 10, -4 }, { 141244, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 63301, 10, -4 }, { 123923, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 164124, 10, -4 }, { 172594, 10, -4 }, { 170324, 10, -4 }, { 152364, 10, -4 }, { 158564, 10, -4 }, { 164764, 10, -4 }, { 149904, 10, -4 } }, y { { -156, 10, -2 }, { 44, 10, -2 }, { -156, 10, -2 }, { 194, 10, -2 }, { 144, 10, -2 }, { -106, 10, -2 }, { 194, 10, -2 }, { -6, 10, -2 }, { 44, 10, -2 }, { -6, 10, -2 }, { 44, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { -106, 10, -2 }, { 44, 10, -2 }, { -106, 10, -2 }, { 44, 10, -2 }, { -156, 10, -2 }, { -6, 10, -2 }, { 144, 10, -2 }, { 44, 10, -2 }, { 144, 10, -2 }, { 194, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { 44, 10, -2 }, { 144, 10, -2 }, { 44, 10, -2 }, { -106, 10, -2 }, { -6, 10, -2 }, { -156, 10, -2 }, { -6, 10, -2 }, { -106, 10, -2 }, { -256, 10, -2 }, { -137, 10, -2 }, { -218, 10, -2 }, { -68, 10, -2 }, { 175, 10, -2 }, { -68, 10, -2 }, { 106, 10, -2 }, { 175, 10, -2 }, { 256, 10, -2 }, { 106, 10, -2 }, { 106, 10, -2 }, { -137, 10, -2 }, { 25, 10, -2 }, { -218, 10, -2 }, { -5969, 10, -4 }, { -37, 10, -2 }, { 4769, 10, -4 }, { -256, 10, -2 }, { -318, 10, -2 }, { -256, 10, -2 }, { 256, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 12, 13, 14, 15, 15, 16, 17, 17, 20, 22, 24, 24, 28, 29, 30, 31 }, aid2 { 12, 13, 16, 14, 18, 19, 20, 18, 19, 22, 23, 23, 28, 29, 30, 31, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 742, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B39000000000000000000000000000000000000003060 C0000000000000015000001F00180800000C0CC1980E32CE82E20600A80235F358009208002522 001A880126ECD80D27B6C4B59B84716A65FC11CAF987DEC8B08EA0000140001840004000028000 308000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-[(E)-[[3-[(4-fluorobenzoyl)amino]benzoyl]hydrazono]methy l]-2,3-dimethoxy-benzoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-[(E)-[[[3-[[(4-fluorophenyl)-oxomethyl]amino]phenyl]-oxo methyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-[(E)-[[3-[(4-fluorobenzoyl)amino]benzoyl]hydrazin ylidene]methyl]-2,3-dimethoxybenzoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-[(E)-[[3-[(4-fluorobenzoyl)amino]benzoyl]hydrazinylidene ]methyl]-2,3-dimethoxybenzoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-[(E)-[[3-[(4-fluorophenyl)carbonylamino]phenyl]carbonylh ydrazinylidene]methyl]-2,3-dimethoxy-benzoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-[(E)-[[3-[(4-fluorobenzoyl)amino]benzoyl]hydrazono]methy l]-2,3-dimethoxy-benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H20FN3O6/c1-33-19-11-8-16(20(24(31)32)21(19)34 -2)13-26-28-23(30)15-4-3-5-18(12-15)27-22(29)14-6-9-17(25)10-7-14/h3-13H,1-2H3 ,(H,27,29)(H,28,30)(H,31,32)/b26-13+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AIZWDKPECDMNDR-LGJNPRDNSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 32, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "465.13361353" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H20FN3O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "465.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C(=C(C=C1)C=NNC(=O)C2=CC(=CC=C2)NC(=O)C3=CC=C(C=C3) F)C(=O)O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C(=C(C=C1)/C=N/NC(=O)C2=CC(=CC=C2)NC(=O)C3=CC=C(C=C 3)F)C(=O)O)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 126, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "465.13361353" } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }