PC-Compounds ::= { { id { id cid 70680024 }, 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, 38, 39, 40, 41, 42 }, element { cl, o, o, o, n, n, n, n, 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, h, h, h }, charge { { aid 1, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23 }, aid2 { 7, 15, 20, 23, 21, 23, 10, 13, 14, 11, 13, 29, 9, 30, 13, 36, 37, 10, 11, 24, 25, 26, 12, 15, 17, 16, 27, 28, 31, 32, 18, 19, 33, 34, 35, 20, 38, 22, 39, 21, 22, 40, 41, 42 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 11, below 24, 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, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 88112, 10, -4 }, { 61856, 10, -4 }, { 1845, 10, -4 }, { 15783, 10, -4 }, { 26536, 10, -4 }, { 35196, 10, -4 }, { 52795, 10, -4 }, { 17875, 10, -4 }, { 43856, 10, -4 }, { 35196, 10, -4 }, { 43856, 10, -4 }, { 52795, 10, -4 }, { 26536, 10, -4 }, { 17875, 10, -4 }, { 61856, 10, -4 }, { 17875, 10, -4 }, { 5268, 10, -3 }, { 9215, 10, -4 }, { 26536, 10, -4 }, { 9215, 10, -4 }, { 17875, 10, -4 }, { 26536, 10, -4 }, { 5896, 10, -4 }, { 43808, 10, -4 }, { 3121, 10, -3 }, { 39181, 10, -4 }, { 15755, 10, -4 }, { 1177, 10, -3 }, { 35196, 10, -4 }, { 52724, 10, -4 }, { 67965, 10, -4 }, { 63947, 10, -4 }, { 58879, 10, -4 }, { 52608, 10, -4 }, { 4648, 10, -3 }, { 17875, 10, -4 }, { 12506, 10, -4 }, { 3846, 10, -4 }, { 31905, 10, -4 }, { 31905, 10, -4 }, { 0, 10, 0 }, { 7183, 10, -4 } }, y { { 39161, 10, -4 }, { 51605, 10, -4 }, { 15143, 10, -4 }, { 7095, 10, -4 }, { 51814, 10, -4 }, { 66814, 10, -4 }, { 46467, 10, -4 }, { 66814, 10, -4 }, { 51814, 10, -4 }, { 46814, 10, -4 }, { 61814, 10, -4 }, { 6716, 10, -3 }, { 61814, 10, -4 }, { 46814, 10, -4 }, { 62022, 10, -4 }, { 36814, 10, -4 }, { 7716, 10, -3 }, { 31814, 10, -4 }, { 31814, 10, -4 }, { 21814, 10, -4 }, { 16814, 10, -4 }, { 21814, 10, -4 }, { 6065, 10, -4 }, { 45614, 10, -4 }, { 42064, 10, -4 }, { 42064, 10, -4 }, { 5264, 10, -3 }, { 45737, 10, -4 }, { 73014, 10, -4 }, { 40267, 10, -4 }, { 60961, 10, -4 }, { 67859, 10, -4 }, { 77231, 10, -4 }, { 83359, 10, -4 }, { 77088, 10, -4 }, { 73014, 10, -4 }, { 63714, 10, -4 }, { 34914, 10, -4 }, { 34914, 10, -4 }, { 18714, 10, -4 }, { 4147, 10, -4 }, { 0, 10, 0 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 16, 16, 18, 19, 20, 21 }, aid2 { 10, 18, 19, 20, 22, 21, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 519, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E073B0000400000000000000000000000001200000003040 80000000000048810000001E00140000000C2CE19807330E83D00400A002244264008208012020 002988800E8C889D662284F91BB4302A64D0138EA807B0D0120E20000100000040004000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3,5,8,8a-tetrahydr o-1H-pyrimido[5,4-c]oxazin-7-ium-6-amine;chloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3,5,8,8a-tetrahydr o-1H-pyrimido[5,4-c]oxazin-7-ium-6-amine;chloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3,5,8,8a-te trahydro-1H-pyrimido[5,4-c]oxazin-7-ium-6-amine;chloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3,5,8,8a-tetrahydr o-1H-pyrimido[5,4-c]oxazin-7-ium-6-amine;chloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3,5,8,8a-tetrahydr o-1H-pyrimido[5,4-c][1,2]oxazin-7-ium-6-amine;chloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4-methyl-7-piperonyl-3,5,8,8a-tetrahydro-1H-pyrimido[5,4- c]oxazin-7-ium-6-yl)amine;chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H18N4O3.ClH/c1-9-7-22-18-11-6-19(15(16)17-14(9 )11)5-10-2-3-12-13(4-10)21-8-20-12;/h2-4,11,18H,5-8H2,1H3,(H2,16,17);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DUCAZFWZSLLUIL-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "338.1145682" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H19ClN4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "338.79" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C2C(C[N+](=C(N2)N)CC3=CC4=C(C=C3)OCO4)NOC1.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C2C(C[N+](=C(N2)N)CC3=CC4=C(C=C3)OCO4)NOC1.[Cl-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 808, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "338.1145682" } }, count { heavy-atom 23, 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 2, tautomers -1 } } }