PC-Compounds ::= { { id { id cid 70630285 }, 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 }, element { n, 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 }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 15 }, aid2 { 2, 5, 9, 3, 7, 4, 8, 6, 10, 6, 16, 17, 11, 18, 12, 19, 13, 20, 14, 21, 13, 22, 14, 23, 24, 25, 26, 27, 28, 29 }, order { single, single, double, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 23358, 10, -4 }, { 23358, 10, -4 }, { 32018, 10, -4 }, { 40678, 10, -4 }, { 32018, 10, -4 }, { 40678, 10, -4 }, { 14418, 10, -4 }, { 31857, 10, -4 }, { 14418, 10, -4 }, { 49778, 10, -4 }, { 5357, 10, -4 }, { 40838, 10, -4 }, { 5357, 10, -4 }, { 49858, 10, -4 }, { 2762, 10, -3 }, { 32018, 10, -4 }, { 46047, 10, -4 }, { 1449, 10, -3 }, { 26452, 10, -4 }, { 1449, 10, -3 }, { 55111, 10, -4 }, { 0, 10, 0 }, { 40814, 10, -4 }, { 0, 10, 0 }, { 5524, 10, -3 }, { 32989, 10, -4 }, { 2225, 10, -3 }, { 2452, 10, -3 }, { 3072, 10, -3 } }, y { { 11546, 10, -4 }, { 21546, 10, -4 }, { 26546, 10, -4 }, { 21546, 10, -4 }, { 6546, 10, -4 }, { 11546, 10, -4 }, { 26893, 10, -4 }, { 36961, 10, -4 }, { 62, 10, -2 }, { 26615, 10, -4 }, { 21754, 10, -4 }, { 42239, 10, -4 }, { 11338, 10, -4 }, { 37031, 10, -4 }, { 74328, 10, -4 }, { 346, 10, -4 }, { 8446, 10, -4 }, { 33092, 10, -4 }, { 39999, 10, -4 }, { 0, 10, 0 }, { 23453, 10, -4 }, { 24875, 10, -4 }, { 48439, 10, -4 }, { 8217, 10, -4 }, { 4011, 10, -3 }, { 77428, 10, -4 }, { 71228, 10, -4 }, { 79698, 10, -4 }, { 68959, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 7, 8, 9, 10, 11, 12 }, aid2 { 2, 5, 9, 3, 7, 4, 8, 6, 10, 6, 11, 12, 13, 14, 13, 14 } } } } } }, charge 1, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 201, 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 0 }, { 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 0 }, { 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 '00000371C07200000000000000000000000000000000000000003C58 80000000000000B1FE00001C00000000000C08C11E043EC0F30C1800A003346744008280203102 2008D8203864980820E2C09191842008608000C8C8071080C00E80000000001000000000000000 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 "benzo[a]quinolizin-5-ium;methane" }, { 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 "benzo[a]quinolizin-5-ium;methane" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "benzo[a]quinolizin-5-ium;methane" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "benzo[a]quinolizin-5-ium;methane" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "benzo[a]quinolizin-5-ium;methane" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "benzo[a]quinolizin-5-ium;methane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H10N.CH4/c1-2-6-12-11(5-1)8-10-14-9-4-3-7-13(1 2)14;/h1-10H;1H4/q+1;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KPAZOHMNDIKARO-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 "196.112624451" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H14N+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "196.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C.C1=CC=C2C(=C1)C=C[N+]3=CC=CC=C23" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C.C1=CC=C2C(=C1)C=C[N+]3=CC=CC=C23" }, { 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 { 41, 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 "196.112624451" } }, count { heavy-atom 15, 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 } } }