PC-Compounds ::= { { id { id cid 3518 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13 }, aid2 { 5, 6, 12, 13, 14, 14, 33, 34, 14, 35, 36, 7, 15, 16, 8, 17, 18, 9, 19, 20, 10, 21, 22, 11, 23, 24, 11, 25, 26, 27, 28, 13, 29, 30, 31, 32 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 3821, 10, -3 }, { 39776, 10, -4 }, { 37516, 10, -4 }, { 23774, 10, -4 }, { 2821, 10, -3 }, { 45281, 10, -4 }, { 21139, 10, -4 }, { 45281, 10, -4 }, { 21139, 10, -4 }, { 3821, 10, -3 }, { 2821, 10, -3 }, { 42037, 10, -4 }, { 3595, 10, -3 }, { 33689, 10, -4 }, { 22841, 10, -4 }, { 29815, 10, -4 }, { 48381, 10, -4 }, { 5127, 10, -3 }, { 1515, 10, -3 }, { 18039, 10, -4 }, { 5127, 10, -3 }, { 48381, 10, -4 }, { 18039, 10, -4 }, { 1515, 10, -3 }, { 4358, 10, -3 }, { 36606, 10, -4 }, { 29815, 10, -4 }, { 22841, 10, -4 }, { 46226, 10, -4 }, { 47266, 10, -4 }, { 31761, 10, -4 }, { 3072, 10, -3 }, { 33741, 10, -4 }, { 43663, 10, -4 }, { 2, 10, 0 }, { 21402, 10, -4 } }, y { { 1218, 10, -3 }, { -14231, 10, -4 }, { -31403, 10, -4 }, { -20859, 10, -4 }, { 1218, 10, -3 }, { 19251, 10, -4 }, { 19251, 10, -4 }, { 29251, 10, -4 }, { 29251, 10, -4 }, { 36322, 10, -4 }, { 36322, 10, -4 }, { 2941, 10, -4 }, { -4992, 10, -4 }, { -22165, 10, -4 }, { 908, 10, -3 }, { 6191, 10, -4 }, { 13882, 10, -4 }, { 20856, 10, -4 }, { 20856, 10, -4 }, { 13882, 10, -4 }, { 27646, 10, -4 }, { 3462, 10, -3 }, { 3462, 10, -3 }, { 27646, 10, -4 }, { 39422, 10, -4 }, { 42311, 10, -4 }, { 42311, 10, -4 }, { 39422, 10, -4 }, { -163, 10, -3 }, { 6273, 10, -4 }, { -421, 10, -4 }, { -8324, 10, -4 }, { -36322, 10, -4 }, { -32213, 10, -4 }, { -25778, 10, -4 }, { -15131, 10, -4 } } } } } }, 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 { 167, 10, 0 } }, { 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 3 }, { 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 '00000371E07380000000000000000000000000000000000000000000 00000000160000000000001C00100000000800C100040100034000002000000024000000010000 000000000800000040020080001400000000008000011080000000000000000000000000000000 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 "2-[2-(azocan-1-yl)ethyl]guanidine" }, { 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 "2-[2-(1-azocanyl)ethyl]guanidine" }, { 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 "2-[2-(azocan-1-yl)ethyl]guanidine" }, { 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 "2-[2-(azocan-1-yl)ethyl]guanidine" }, { 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 "2-[2-(azocan-1-yl)ethyl]guanidine" }, { 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 "2-[2-(azocan-1-yl)ethyl]guanidine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1- 9H2,(H4,11,12,13)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ACGDKVXYNVEAGU-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 "198.18444672" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C10H22N4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "198.31" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCCN(CCC1)CCN=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 "C1CCCN(CCC1)CCN=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 { 676, 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 "198.18444672" } }, count { heavy-atom 14, 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 } } }