PC-Compounds ::= { { id { id cid 2354 }, 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 }, element { n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 3, 8, 30, 3, 15, 20, 31, 32, 21, 33, 34, 20, 35, 21, 36, 10, 11, 12, 13, 20, 12, 22, 13, 23, 24, 25, 16, 17, 21, 18, 19, 18, 26, 19, 27, 28, 29 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single } }, 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 }, conformers { { x { { 77331, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 25369, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 3403, 10, -3 }, { 63301, 10, -4 }, { 9136, 10, -3 }, { 63301, 10, -4 }, { 9136, 10, -3 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 6538, 10, -3 }, { 827, 10, -2 }, { 85991, 10, -4 }, { 9136, 10, -3 }, { 2866, 10, -3 }, { 39399, 10, -4 }, { 68671, 10, -4 }, { 2, 10, 0 } }, y { { -155, 10, -3 }, { -1655, 10, -3 }, { -655, 10, -3 }, { 4345, 10, -3 }, { -4655, 10, -3 }, { 4345, 10, -3 }, { -3155, 10, -3 }, { 845, 10, -3 }, { 2845, 10, -3 }, { 1345, 10, -3 }, { 1345, 10, -3 }, { 2345, 10, -3 }, { 2345, 10, -3 }, { -3155, 10, -3 }, { -2155, 10, -3 }, { -2155, 10, -3 }, { -3655, 10, -3 }, { -1655, 10, -3 }, { -3155, 10, -3 }, { 3845, 10, -3 }, { -3655, 10, -3 }, { 1035, 10, -3 }, { 1035, 10, -3 }, { 2655, 10, -3 }, { 2655, 10, -3 }, { -1845, 10, -3 }, { -4275, 10, -3 }, { -1035, 10, -3 }, { -3465, 10, -3 }, { -465, 10, -3 }, { 4965, 10, -3 }, { 4035, 10, -3 }, { -4965, 10, -3 }, { -4965, 10, -3 }, { 4965, 10, -3 }, { -3465, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 11, 14, 14, 15, 15, 16, 17 }, aid2 { 10, 11, 12, 13, 12, 13, 16, 17, 18, 19, 18, 19 } } } } } }, 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 { 39, 10, 1 } }, { 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 5 }, { 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 5 }, { 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 5 }, { 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 '00000371C07380000000000000000000000000000000000000003060 00000000000000014000001C00180000000C0881180031C080620000A20226626000820400A002 001888002064980820A280919180200060900008C8071080000E08000000000000001000000000 000000000000000000'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 "4-[2-(4-carbamimidoylphenyl)iminohydrazino]benzamidine" }, { 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 "4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboxi midamide" }, { 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 "4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboxi midamide" }, { 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 "4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboxi midamide" }, { 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 "4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboxi midamide" }, { 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 "4-[N'-(4-amidinophenyl)iminohydrazino]benzamidine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3 -10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XNYZHCFCZNMTFY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 19, 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 "281.13889351" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H15N7" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "281.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1C(=N)N)NN=NC2=CC=C(C=C2)C(=N)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1C(=N)N)NN=NC2=CC=C(C=C2)C(=N)N" }, { 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 { 137, 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 "281.13889351" } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }