PC-Compounds ::= { { id { id cid 9793868 }, 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 }, element { n, n, n, 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, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11 }, aid2 { 8, 11, 22, 9, 24, 25, 10, 11, 5, 6, 12, 13, 7, 14, 15, 8, 16, 17, 9, 18, 19, 10, 20, 21, 23, 26 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, 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 }, conformers { { x { { 84813, 10, -4 }, { 25896, 10, -4 }, { 89813, 10, -4 }, { 59781, 10, -4 }, { 5027, 10, -3 }, { 67212, 10, -4 }, { 42839, 10, -4 }, { 76723, 10, -4 }, { 33328, 10, -4 }, { 79813, 10, -4 }, { 92903, 10, -4 }, { 64666, 10, -4 }, { 5687, 10, -3 }, { 45384, 10, -4 }, { 53181, 10, -4 }, { 62326, 10, -4 }, { 70123, 10, -4 }, { 47724, 10, -4 }, { 39928, 10, -4 }, { 28442, 10, -4 }, { 36239, 10, -4 }, { 84813, 10, -4 }, { 76168, 10, -4 }, { 2, 10, 0 }, { 27186, 10, -4 }, { 98799, 10, -4 } }, y { { -8273, 10, -4 }, { 8408, 10, -4 }, { 7116, 10, -4 }, { 1206, 10, -4 }, { -1884, 10, -4 }, { -5485, 10, -4 }, { 4807, 10, -4 }, { -2395, 10, -4 }, { 1717, 10, -4 }, { 7116, 10, -4 }, { -2395, 10, -4 }, { 5023, 10, -4 }, { 668, 10, -3 }, { -5701, 10, -4 }, { -7358, 10, -4 }, { -9302, 10, -4 }, { -1096, 10, -3 }, { 8624, 10, -4 }, { 10281, 10, -4 }, { -21, 10, -2 }, { -3757, 10, -4 }, { -14473, 10, -4 }, { 12131, 10, -4 }, { 6492, 10, -4 }, { 14473, 10, -4 }, { -4311, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 8 }, aid2 { 8, 11, 10, 11, 10 } } } } } }, 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 { 953, 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 2 }, { 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 2 }, { 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 '00000371C07300000000000000000000000000000001600000000000 00000000000000018000001C00100000000808C116042D9016C99000A0011467640000802DB112 A00151803870088068024099009400000890024040211080000000000000000000000000000000 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 "5-(1H-imidazol-5-yl)pentan-1-amine" }, { 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 "5-(1H-imidazol-5-yl)-1-pentanamine" }, { 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 "5-(1H-imidazol-5-yl)pentan-1-amine" }, { 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 "5-(1H-imidazol-5-yl)pentan-1-amine" }, { 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 "5-(1H-imidazol-5-yl)pentan-1-amine" }, { 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 "5-(1H-imidazol-5-yl)pentylamine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C8H15N3/c9-5-3-1-2-4-8-6-10-7-11-8/h6-7H,1-5,9H2, (H,10,11)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MZCJWLAXZRFUPI-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 { 5, 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 "153.126597491" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C8H15N3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "153.22" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=C(NC=N1)CCCCCN" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=C(NC=N1)CCCCCN" }, { 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 { 547, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "153.126597491" } }, count { heavy-atom 11, 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 2 } } }