PC-Compounds ::= { { id { id cid 5353676 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 18, 19 }, aid2 { 14, 20, 31, 32, 20, 33, 34, 21, 35, 36, 21, 37, 9, 11, 12, 10, 14, 15, 16, 17, 20, 10, 22, 23, 16, 24, 17, 25, 18, 19, 21, 18, 19, 26, 27, 28, 29, 30 }, order { double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 7, ltop 14, lbottom 15, right 10, rtop 23, rbottom 9, parity opposite, 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 }, conformers { { x { { 2, 10, 0 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 31951, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 54641, 10, -4 }, { 6001, 10, -3 }, { 3732, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 5135, 10, -3 }, { 2866, 10, -3 } }, y { { -125, 10, -2 }, { 475, 10, -2 }, { 475, 10, -2 }, { -475, 10, -2 }, { -475, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { 325, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { 425, 10, -2 }, { -425, 10, -2 }, { -6, 10, -2 }, { 6, 10, -2 }, { 144, 10, -2 }, { 144, 10, -2 }, { -144, 10, -2 }, { 306, 10, -2 }, { 306, 10, -2 }, { -306, 10, -2 }, { -306, 10, -2 }, { 537, 10, -2 }, { 444, 10, -2 }, { 537, 10, -2 }, { 444, 10, -2 }, { -537, 10, -2 }, { -444, 10, -2 }, { -537, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 8, 11, 12 }, aid2 { 11, 12, 16, 17, 16, 17 } } } } } }, 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 { 691, 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 4 }, { 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 4 }, { 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 2 }, { 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 '00000371E07BA0000000000000000000000000000000000000002040 00000000000000000000001E00100000000C04818000010000400000A802A2726000800000A000 000808012000580800000001000000000080000881820000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4E)-4-[2-[4-(diaminomethylene)cyclohexa-2,5-dien-1-yliden e]ethylidene]-3-oxo-cyclohexa-1,5-diene-1-carboxamidine" }, { 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 "(4E)-4-[2-[4-(diaminomethylidene)-1-cyclohexa-2,5-dienylid ene]ethylidene]-3-oxo-1-cyclohexa-1,5-dienecarboximidamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4E)-4-[2-[4-(diaminomethylidene)cyclohexa-2,5-dien -1-ylidene]ethylidene]-3-oxocyclohexa-1,5-diene-1-carboximidamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4E)-4-[2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylid ene]ethylidene]-3-oxocyclohexa-1,5-diene-1-carboximidamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4E)-4-[2-[4-[bis(azanyl)methylidene]cyclohexa-2,5-dien-1- ylidene]ethylidene]-3-oxidanylidene-cyclohexa-1,5-diene-1-carboximidamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4E)-4-[2-[4-(diaminomethylene)cyclohexa-2,5-dien-1-yliden e]ethylidene]-3-keto-cyclohexa-1,5-diene-1-carboxamidine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H16N4O/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-1 3(16(19)20)9-14(11)21/h1-9H,17-18H2,(H3,19,20)/b11-4+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BDJMVMHFNPSEOL-NYYWCZLTSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 7, 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 "280.13241115" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H16N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "280.32" }, { 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(N)N)C=CC1=CC=C2C=CC(=CC2=O)C(=N)N" }, { 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(N)N)C=CC1=C/C=C/2\C=CC(=CC2=O)C(=N)N" }, { 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 { 119, 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 "280.13241115" } }, count { heavy-atom 21, 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 } } }