PC-Compounds ::= { { id { id cid 23723895 }, 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 }, element { cl, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20 }, aid2 { 2, 3, 4, 5, 8, 10, 14, 17, 30, 31, 9, 12, 11, 15, 13, 16, 13, 21, 17, 22, 23, 19, 24, 18, 25, 20, 26, 18, 27, 20, 28, 29 }, order { single, double, double, double, single, single, double, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 2762, 10, -3 }, { 1896, 10, -3 }, { 3628, 10, -3 }, { 2262, 10, -3 }, { 3262, 10, -3 }, { 23358, 10, -4 }, { 40799, 10, -4 }, { 32018, 10, -4 }, { 40678, 10, -4 }, { 23358, 10, -4 }, { 40678, 10, -4 }, { 31857, 10, -4 }, { 32018, 10, -4 }, { 14418, 10, -4 }, { 49778, 10, -4 }, { 14418, 10, -4 }, { 40838, 10, -4 }, { 49858, 10, -4 }, { 5357, 10, -4 }, { 5357, 10, -4 }, { 46047, 10, -4 }, { 26452, 10, -4 }, { 32018, 10, -4 }, { 1449, 10, -3 }, { 55111, 10, -4 }, { 1449, 10, -3 }, { 5524, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 46156, 10, -4 }, { 35418, 10, -4 } }, y { { 866, 10, -3 }, { 366, 10, -3 }, { 1366, 10, -3 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 59263, 10, -4 }, { 89956, 10, -4 }, { 64263, 10, -4 }, { 59263, 10, -4 }, { 49263, 10, -4 }, { 49263, 10, -4 }, { 74678, 10, -4 }, { 44263, 10, -4 }, { 6461, 10, -3 }, { 64332, 10, -4 }, { 43917, 10, -4 }, { 79956, 10, -4 }, { 74748, 10, -4 }, { 59471, 10, -4 }, { 49055, 10, -4 }, { 46163, 10, -4 }, { 77716, 10, -4 }, { 38063, 10, -4 }, { 70809, 10, -4 }, { 6117, 10, -3 }, { 37717, 10, -4 }, { 77827, 10, -4 }, { 62592, 10, -4 }, { 45934, 10, -4 }, { 93076, 10, -4 }, { 93035, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 6, 8, 8, 9, 9, 10, 10, 11, 12, 14, 15, 16, 17, 19 }, aid2 { 8, 10, 14, 9, 12, 11, 15, 13, 16, 13, 17, 19, 18, 20, 18, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 324, 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 5 }, { 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 '00000371C07338000400000000000000000000000000000000003C58 80000000000000B1FE00001C00100000000C08C11E043CC0F34C1800A003346744008280203102 2008D8203864980820E2C0D1D1842408609000C8C8071080C00E08000000040200001000000008 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "benzo[c]quinolizin-11-ium-9-amine;perchlorate" }, { 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 "9-benzo[c]quinolizin-11-iumamine;perchlorate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "benzo[c]quinolizin-11-ium-9-amine;perchlorate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "benzo[c]quinolizin-11-ium-9-amine;perchlorate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "benzo[c]quinolizin-11-ium-9-amine;perchlorate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "benzo[c]quinolizin-11-ium-9-ylamine;perchlorate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H10N2.ClHO4/c14-11-6-4-10-5-7-12-3-1-2-8-15(12 )13(10)9-11;2-1(3,4)5/h1-9,14H;(H,2,3,4,5)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RIQVDGHIUAGSRR-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 "294.0407345" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H11ClN2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "294.69" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=[N+]2C(=C1)C=CC3=C2C=C(C=C3)N.[O-]Cl(=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 "C1=CC=[N+]2C(=C1)C=CC3=C2C=C(C=C3)N.[O-]Cl(=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 { 104, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "294.0407345" } }, count { heavy-atom 20, 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 } } }