PC-Compounds ::= { { id { id cid 68004492 }, 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 }, element { 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 }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16 }, aid2 { 2, 7, 9, 3, 5, 4, 6, 8, 10, 11, 13, 12, 15, 8, 17, 18, 14, 19, 16, 20, 14, 21, 16, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, order { single, single, double, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, 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, 30 }, conformers { { x { { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 465, 10, -2 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 64421, 10, -4 }, { 2, 10, 0 }, { 5548, 10, -3 }, { 29176, 10, -4 }, { 2, 10, 0 }, { 37782, 10, -4 }, { 64501, 10, -4 }, { 4666, 10, -3 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 69754, 10, -4 }, { 14643, 10, -4 }, { 55456, 10, -4 }, { 35376, 10, -4 }, { 29248, 10, -4 }, { 22977, 10, -4 }, { 14643, 10, -4 }, { 4082, 10, -3 }, { 32377, 10, -4 }, { 34745, 10, -4 }, { 69882, 10, -4 } }, y { { -12673, 10, -4 }, { -2673, 10, -4 }, { 2327, 10, -4 }, { -2673, 10, -4 }, { 2674, 10, -4 }, { 12742, 10, -4 }, { -17673, 10, -4 }, { -12673, 10, -4 }, { -1802, 10, -3 }, { 2395, 10, -4 }, { -2465, 10, -4 }, { 1802, 10, -3 }, { 12673, 10, -4 }, { -12881, 10, -4 }, { 17642, 10, -4 }, { 12812, 10, -4 }, { -23873, 10, -4 }, { -15773, 10, -4 }, { -24219, 10, -4 }, { -766, 10, -4 }, { 656, 10, -4 }, { 2422, 10, -3 }, { 12601, 10, -4 }, { 18872, 10, -4 }, { 12745, 10, -4 }, { -16002, 10, -4 }, { 23046, 10, -4 }, { 20679, 10, -4 }, { 12237, 10, -4 }, { 15891, 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, 6, 7, 9, 10, 11, 12 }, aid2 { 2, 7, 9, 3, 5, 4, 6, 8, 10, 11, 12, 8, 14, 16, 14, 16 } } } } } }, 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 { 25, 10, 1 } }, { 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 2008D8203864980820E2C09191842008608000C8C8071080C00E80000200001000000000040000 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 "1,11-dimethylbenzo[a]quinolizin-5-ium" }, { 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 "1,11-dimethylbenzo[a]quinolizin-5-ium" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,11-dimethylbenzo[a]quinolizin-5-ium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,11-dimethylbenzo[a]quinolizin-5-ium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,11-dimethylbenzo[a]quinolizin-5-ium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,11-dimethylbenzo[a]quinolizin-5-ium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H14N/c1-11-5-3-7-13-8-10-16-9-4-6-12(2)15(16)1 4(11)13/h3-10H,1-2H3/q+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CROKVNHNEDVIIG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 48, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "208.112624451" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H14N+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "208.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C2C(=CC=C1)C=C[N+]3=CC=CC(=C23)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C2C(=CC=C1)C=C[N+]3=CC=CC(=C23)C" }, { 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 "208.112624451" } }, count { heavy-atom 16, 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 1, tautomers -1 } } }