PC-Compounds ::= { { id { id cid 6814860 }, 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 { o, o, o, o, o, o, o, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 31, 31, 33, 33 }, aid2 { 13, 17, 16, 29, 53, 22, 30, 54, 32, 34, 9, 16, 41, 23, 43, 11, 22, 49, 26, 50, 13, 14, 16, 15, 18, 35, 19, 36, 22, 37, 38, 19, 39, 40, 23, 24, 25, 26, 27, 28, 42, 29, 44, 31, 45, 46, 30, 47, 33, 48, 32, 34, 32, 51, 34, 52 }, order { single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 20, ltop 24, lbottom 25, right 23, rtop 9, rbottom 42, parity any, type planar }, planar { left 21, ltop 27, lbottom 28, right 26, rtop 11, rbottom 46, parity any, 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 { { 77331, 10, -4 }, { 68671, 10, -4 }, { 25369, 10, -4 }, { 94651, 10, -4 }, { 137953, 10, -4 }, { 4269, 10, -3 }, { 155273, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 129292, 10, -4 }, { 94651, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 120632, 10, -4 }, { 129292, 10, -4 }, { 137953, 10, -4 }, { 3403, 10, -3 }, { 137953, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 146613, 10, -4 }, { 146613, 10, -4 }, { 45981, 10, -4 }, { 7404, 10, -3 }, { 89976, 10, -4 }, { 82006, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 120632, 10, -4 }, { 123923, 10, -4 }, { 137953, 10, -4 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 5672, 10, -3 }, { 151982, 10, -4 }, { 2, 10, 0 }, { 143322, 10, -4 } }, y { { 25, 10, -1 }, { 1, 10, 0 }, { -35, 10, -1 }, { 15, 10, -1 }, { -0, 10, 0 }, { -45, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 0, 10, 0 }, { 3, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 3, 10, 0 }, { 3, 10, 0 }, { 4, 10, 0 }, { 15, 10, -1 }, { 3, 10, 0 }, { 4, 10, 0 }, { 45, 10, -1 }, { -15, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 3, 10, 0 }, { -3, 10, 0 }, { 1, 10, 0 }, { -3, 10, 0 }, { -35, 10, -1 }, { 25, 10, -1 }, { 15, 10, -1 }, { 269, 10, -2 }, { 431, 10, -2 }, { 3475, 10, -3 }, { 3475, 10, -3 }, { 431, 10, -2 }, { 512, 10, -2 }, { 131, 10, -2 }, { -19, 10, -2 }, { -31, 10, -2 }, { -169, 10, -2 }, { -169, 10, -2 }, { 362, 10, -2 }, { 119, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 188, 10, -2 }, { -331, 10, -2 }, { 281, 10, -2 }, { -319, 10, -2 }, { -31, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, crossed }, aid1 { 12, 12, 13, 14, 15, 18, 20, 21 }, aid2 { 13, 14, 15, 18, 19, 19, 23, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 104, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB8000000000000000000000000000000000000003040 80000000000000010000001E00180800000C04E198063006806206008802A15650028208002420 021AA881460CC80E263684B51F837960E6F01108A98798C8208E00000000000800000000000000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N '-[(3-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]-2-[2-[2-[(3-hydroxy-4 -oxo-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazino]-2-oxo-ethoxy]benzohydrazide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N '-[(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2-[2-[(3-hydroxy-4-oxo -1-cyclohexa-2,5-dienylidene)methylhydrazo]-2-oxoethoxy]benzohydrazide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N'-[(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylide ne)methyl]-2-[2-[2-[(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]hydraz inyl]-2-oxoethoxy]benzohydrazide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N '-[(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-[2-[2-[(3-hydroxy-4- oxocyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]-2-oxoethoxy]benzohydrazide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[2-oxidanylidene-2-[2-[(3-oxidanyl-4-oxidanylidene-cyclo hexa-2,5-dien-1-ylidene)methyl]hydrazinyl]ethoxy]-N '-[(3-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]benzohydraz ide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N '-[(3-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]-2-[2-[N '-[(3-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazino]-2-keto-eth oxy]benzohydrazide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H20N4O7/c28-17-7-5-14(9-19(17)30)11-24-26-22(3 2)13-34-21-4-2-1-3-16(21)23(33)27-25-12-15-6-8-18(29)20(31)10-15/h1-12,24-25,3 0-31H,13H2,(H,26,32)(H,27,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HLEQAYWXBKEPOC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 18, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "464.13319899" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H20N4O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "464.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C(=C1)C(=O)NNC=C2C=CC(=O)C(=C2)O)OCC(=O)NNC=C3C=CC (=O)C(=C3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C(=C1)C(=O)NNC=C2C=CC(=O)C(=C2)O)OCC(=O)NNC=C3C=CC (=O)C(=C3)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 166, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "464.13319899" } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers -1 } } }