PC-Compounds ::= { { id { id cid 40436052 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 8, 17, 18, 23, 11, 19, 6, 11, 30, 16, 33, 8, 10, 11, 12, 14, 16, 19, 13, 24, 15, 25, 15, 27, 18, 26, 28, 29, 22, 31, 32, 20, 21, 21, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 14, lbottom 19, right 16, rtop 6, rbottom 29, 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 }, conformers { { x { { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 31951, 10, -4 }, { 40611, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 } }, y { { 25, 10, -1 }, { -35, 10, -1 }, { 1, 10, 0 }, { -15, 10, -1 }, { 1, 10, 0 }, { 0, 10, 0 }, { 25, 10, -1 }, { 3, 10, 0 }, { -15, 10, -1 }, { 3, 10, 0 }, { 15, 10, -1 }, { 4, 10, 0 }, { 4, 10, 0 }, { -2, 10, 0 }, { 45, 10, -1 }, { -5, 10, -1 }, { 3, 10, 0 }, { -3, 10, 0 }, { -2, 10, 0 }, { -35, 10, -1 }, { -3, 10, 0 }, { 25, 10, -1 }, { -45, 10, -1 }, { 269, 10, -2 }, { 431, 10, -2 }, { -169, 10, -2 }, { 431, 10, -2 }, { 512, 10, -2 }, { -19, 10, -2 }, { 131, 10, -2 }, { 3475, 10, -3 }, { 3475, 10, -3 }, { -31, 10, -2 }, { -412, 10, -2 }, { -331, 10, -2 }, { 30369, 10, -4 }, { 219, 10, -2 }, { 19631, 10, -4 }, { -45, 10, -1 }, { -512, 10, -2 }, { -45, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 9, 10, 12, 13 }, aid2 { 8, 10, 12, 16, 13, 15, 15 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 537, 10, 0 } }, { 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 5 }, { 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 2 }, { 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 6 }, { 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 '00000371E07B38000000000000000000000000000000000000003040 00000000000000010000001E00180000000C04E198063206806204008802A15650008208002420 021AA881060CC80C263684B51B823960E6E01108A9C798C8208E00000000000800000000000000 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 "2-ethoxy-N '-[(3-methoxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]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 "2-ethoxy-N '-[(3-methoxy-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]benzohydrazide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-ethoxy-N'-[(3-methoxy-6-oxocyclohexa-2,4-die n-1-ylidene)methyl]benzohydrazide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-ethoxy-N '-[(3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]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-ethoxy-N '-[(3-methoxy-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)methyl]benzohydrazi de" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-ethoxy-N '-[(6-keto-3-methoxy-cyclohexa-2,4-dien-1-ylidene)methyl]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/C17H18N2O4/c1-3-23-16-7-5-4-6-14(16)17(21)19-18-1 1-12-10-13(22-2)8-9-15(12)20/h4-11,18H,3H2,1-2H3,(H,19,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LPIPIKBKWBJMDR-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "314.12665706" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H18N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "314.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC1=CC=CC=C1C(=O)NNC=C2C=C(C=CC2=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC1=CC=CC=C1C(=O)NNC=C2C=C(C=CC2=O)OC" }, { 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 { 767, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "314.12665706" } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }