PC-Compounds ::= { { id { id cid 38521 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14 }, aid2 { 6, 12, 6, 13, 14, 15, 15, 31, 32, 15, 33, 34, 7, 8, 9, 16, 17, 10, 18, 19, 11, 20, 21, 11, 22, 23, 24, 25, 13, 14, 26, 27, 28, 29, 30 }, order { single, 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 } }, stereo { tetrahedral { center 12, above 1, top 13, bottom 14, below 26, parity any, type tetrahedral } }, 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 }, conformers { { x { { 45878, 10, -4 }, { 45878, 10, -4 }, { 72614, 10, -4 }, { 8984, 10, -3 }, { 79659, 10, -4 }, { 4, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 55388, 10, -4 }, { 55388, 10, -4 }, { 63479, 10, -4 }, { 80704, 10, -4 }, { 33923, 10, -4 }, { 40826, 10, -4 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 26077, 10, -4 }, { 19174, 10, -4 }, { 1525, 10, -3 }, { 1525, 10, -3 }, { 54418, 10, -4 }, { 56678, 10, -4 }, { 61554, 10, -4 }, { 66946, 10, -4 }, { 59019, 10, -4 }, { 94856, 10, -4 }, { 90488, 10, -4 }, { 84675, 10, -4 }, { 73995, 10, -4 } }, y { { -719, 10, -4 }, { -16899, 10, -4 }, { -1998, 10, -4 }, { -188, 10, -4 }, { 13825, 10, -4 }, { -8809, 10, -4 }, { -17469, 10, -4 }, { -149, 10, -4 }, { -17469, 10, -4 }, { -149, 10, -4 }, { -8809, 10, -4 }, { -3809, 10, -4 }, { -13809, 10, -4 }, { 2069, 10, -4 }, { 388, 10, -3 }, { -23575, 10, -4 }, { -1959, 10, -3 }, { 1972, 10, -4 }, { 5957, 10, -4 }, { -1959, 10, -3 }, { -23575, 10, -4 }, { 5957, 10, -4 }, { 1972, 10, -4 }, { -4824, 10, -4 }, { -12794, 10, -4 }, { 2315, 10, -4 }, { -19873, 10, -4 }, { -13161, 10, -4 }, { 7209, 10, -4 }, { 6376, 10, -4 }, { 3456, 10, -4 }, { -6354, 10, -4 }, { 17469, 10, -4 }, { 16346, 10, -4 } }, style { annotation { wavy }, aid1 { 12 }, aid2 { 14 } } } } } }, 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 { 245, 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 3 }, { 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 2 }, { 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 '00000371E07330000000000000000000000000000001200000003000 00000000000000000000001E00100000000814E180060108024004002000000024000000010000 000000000000001300020000002300000600000600018040000000000000000000000000000000 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-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)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-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)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-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)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-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)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-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)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-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)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/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5 -10/h8H,1-7H2,(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 "HPBNRIOWIXYZFK-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 { -0, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "213.147726857" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C10H19N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "213.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC2(CC1)OCC(O2)CN=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 "C1CCC2(CC1)OCC(O2)CN=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 { 829, 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 "213.147726857" } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }