PC-Compounds ::= { { id { id cid 45479889 }, 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, o, n, c, c, c, c, 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 }, charge { { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 2, 3, 4, 5, 42, 10, 12, 15, 8, 11, 12, 9, 14, 10, 18, 16, 13, 20, 26, 17, 22, 17, 27, 19, 28, 21, 29, 30, 31, 32, 33, 21, 25, 23, 34, 35, 24, 36, 24, 37, 38, 39, 40, 41 }, order { single, double, double, double, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 84406, 10, -4 }, { 93067, 10, -4 }, { 75746, 10, -4 }, { 79407, 10, -4 }, { 89406, 10, -4 }, { 31882, 10, -4 }, { 23222, 10, -4 }, { 14562, 10, -4 }, { 14562, 10, -4 }, { 23222, 10, -4 }, { 23382, 10, -4 }, { 31882, 10, -4 }, { 14402, 10, -4 }, { 5462, 10, -4 }, { 40982, 10, -4 }, { 23061, 10, -4 }, { 5381, 10, -4 }, { 5901, 10, -4 }, { 41062, 10, -4 }, { 32902, 10, -4 }, { 32042, 10, -4 }, { 14318, 10, -4 }, { 33069, 10, -4 }, { 23715, 10, -4 }, { 49742, 10, -4 }, { 37251, 10, -4 }, { 128, 10, -4 }, { 46315, 10, -4 }, { 17656, 10, -4 }, { 0, 10, 0 }, { 9001, 10, -4 }, { 532, 10, -4 }, { 2801, 10, -4 }, { 3821, 10, -3 }, { 32018, 10, -4 }, { 8937, 10, -4 }, { 38474, 10, -4 }, { 23739, 10, -4 }, { 52821, 10, -4 }, { 55123, 10, -4 }, { 46663, 10, -4 }, { 98436, 10, -4 } }, y { { 4003, 10, -3 }, { 4503, 10, -3 }, { 3503, 10, -3 }, { 4869, 10, -3 }, { 3137, 10, -3 }, { 53167, 10, -4 }, { 38167, 10, -4 }, { 43167, 10, -4 }, { 53167, 10, -4 }, { 58167, 10, -4 }, { 27752, 10, -4 }, { 43167, 10, -4 }, { 22475, 10, -4 }, { 38099, 10, -4 }, { 58236, 10, -4 }, { 68582, 10, -4 }, { 27683, 10, -4 }, { 58167, 10, -4 }, { 68652, 10, -4 }, { 22546, 10, -4 }, { 7386, 10, -3 }, { 11625, 10, -4 }, { 11697, 10, -4 }, { 62, 10, -2 }, { 73618, 10, -4 }, { 40067, 10, -4 }, { 41261, 10, -4 }, { 55074, 10, -4 }, { 7162, 10, -3 }, { 24603, 10, -4 }, { 63536, 10, -4 }, { 61267, 10, -4 }, { 52798, 10, -4 }, { 25749, 10, -4 }, { 8006, 10, -3 }, { 8546, 10, -4 }, { 866, 10, -3 }, { 0, 10, 0 }, { 68237, 10, -4 }, { 76698, 10, -4 }, { 79, 10, -1 }, { 4193, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 13, 13, 14, 15, 16, 19, 20, 22, 23 }, aid2 { 10, 12, 15, 8, 11, 12, 9, 14, 10, 16, 13, 20, 17, 22, 17, 19, 21, 21, 23, 24, 24 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.05.05" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 466, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07A38000400000000000000000000000000000000003C78 81000000000000F1FE00001C00000800000C08C11E043EC0F30C1800A003346744008280203102 2008D8203864980820E2C09191842008608000C8C8071080C00EC0000200001000008000040000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7,10-dimethylnaphtho[2,1-b]quinolizin-12-ium;perchloric acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7,10-dimethylnaphtho[2,1-b]quinolizin-12-ium;perchloric acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7,10-dimethylnaphtho[2,1-b]quinolizin-12-ium;perchloric acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7,10-dimethylnaphtho[2,1-b]quinolizin-12-ium;perchloric acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7,10-dimethylnaphtho[2,1-b]quinolizin-12-ium;perchloric acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7,10-dimethylnaphtho[2,1-b]quinolizin-12-ium;perchloric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H16N.ClHO4/c1-13-7-10-19-14(2)16-9-8-15-5-3-4- 6-17(15)18(16)12-20(19)11-13;2-1(3,4)5/h3-12H,1-2H3;(H,2,3,4,5)/q+1;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HATVKTFKFQUYGO-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 "358.0846107" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H17ClNO4+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "358.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C[N+]2=C(C=C1)C(=C3C=CC4=CC=CC=C4C3=C2)C.OCl(=O)(=O)=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C[N+]2=C(C=C1)C(=C3C=CC4=CC=CC=C4C3=C2)C.OCl(=O)(=O)=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 755, 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 "358.0846107" } }, count { heavy-atom 25, 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 2, tautomers -1 } } }