PC-Compounds ::= { { id { id cid 54759170 }, 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 { o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 11, 4, 6, 9, 10, 17, 5, 8, 7, 10, 7, 11, 19, 12, 20, 13, 21, 14, 15, 13, 22, 23, 16, 24, 25, 26, 27, 18, 28, 18, 29, 30 }, order { double, single, single, single, single, double, double, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, 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 { { 43211, 10, -4 }, { 3732, 10, -3 }, { 59674, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 49889, 10, -4 }, { 49889, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 43211, 10, -4 }, { 59674, 10, -4 }, { 46318, 10, -4 }, { 62781, 10, -4 }, { 56103, 10, -4 }, { 58819, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 37144, 10, -4 }, { 58396, 10, -4 }, { 65741, 10, -4 }, { 60953, 10, -4 }, { 42177, 10, -4 }, { 68848, 10, -4 }, { 58029, 10, -4 } }, y { { -30779, 10, -4 }, { -10784, 10, -4 }, { 13831, 10, -4 }, { -784, 10, -4 }, { 2264, 10, -4 }, { -13831, 10, -4 }, { -5784, 10, -4 }, { 4216, 10, -4 }, { -15784, 10, -4 }, { 11769, 10, -4 }, { -23336, 10, -4 }, { -784, 10, -4 }, { -10784, 10, -4 }, { 19212, 10, -4 }, { -25398, 10, -4 }, { 28717, 10, -4 }, { 23336, 10, -4 }, { 30779, 10, -4 }, { -5784, 10, -4 }, { 10416, 10, -4 }, { -21984, 10, -4 }, { 2316, 10, -4 }, { -13884, 10, -4 }, { 17933, 10, -4 }, { -31465, 10, -4 }, { -26677, 10, -4 }, { -19332, 10, -4 }, { 33332, 10, -4 }, { 24615, 10, -4 }, { 36672, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 2, 3, 3, 4, 4, 5, 6, 8, 9, 10, 12, 14, 16, 17 }, aid2 { 4, 6, 9, 10, 17, 5, 8, 7, 7, 12, 13, 14, 13, 16, 18, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.01.05" }, 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 { 318, 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 2 }, { 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 2 }, { 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 '00000371C07320000000000000000000000000000001600000002C58 0000000000005801F800001E00000000000C0CC19E043EC0B30C1800A803B47744008280203702 2008D821B864D80820F2C0D5B1842108608000C8C9871889C09E00000000000000000000000000 000000000000000000'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-[1-(2-pyridyl)indolizin-3-yl]ethanone" }, { 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-[1-(2-pyridinyl)-3-indolizinyl]ethanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(1-pyridin-2-ylindolizin-3-yl)ethanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(1-pyridin-2-ylindolizin-3-yl)ethanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(1-pyridin-2-ylindolizin-3-yl)ethanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[1-(2-pyridyl)indolizin-3-yl]ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H12N2O/c1-11(18)15-10-12(13-6-2-4-8-16-13)14-7 -3-5-9-17(14)15/h2-10H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WOSGOHDUUBVSBO-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 { 31, 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 "236.094963011" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H12N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "236.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)C1=CC(=C2N1C=CC=C2)C3=CC=CC=N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)C1=CC(=C2N1C=CC=C2)C3=CC=CC=N3" }, { 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 { 344, 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 "236.094963011" } }, count { heavy-atom 18, 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 } } }