PC-Compounds ::= { { id { id cid 70680607 }, 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, 43 }, element { o, o, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 11, 12, 19, 6, 7, 8, 9, 14, 16, 18, 23, 11, 25, 26, 12, 27, 28, 10, 15, 10, 13, 29, 30, 31, 32, 33, 17, 18, 17, 19, 16, 34, 35, 36, 20, 21, 22, 37, 38, 39, 40, 24, 41, 24, 42, 43 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 2, 10, 0 }, { 69192, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 69192, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 72764, 10, -4 }, { 72764, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 786, 10, -2 }, { 7587, 10, -3 }, { 7587, 10, -3 }, { 85655, 10, -4 }, { 85655, 10, -4 }, { 88762, 10, -4 }, { 72298, 10, -4 }, { 82083, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 54641, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 848, 10, -2 }, { 89796, 10, -4 }, { 84377, 10, -4 }, { 91722, 10, -4 }, { 86934, 10, -4 }, { 94828, 10, -4 }, { 68158, 10, -4 }, { 84009, 10, -4 } }, y { { 14216, 10, -4 }, { -30779, 10, -4 }, { 4216, 10, -4 }, { -10784, 10, -4 }, { 19212, 10, -4 }, { -784, 10, -4 }, { 14216, 10, -4 }, { -784, 10, -4 }, { -784, 10, -4 }, { 4216, 10, -4 }, { 4216, 10, -4 }, { 19216, 10, -4 }, { 2264, 10, -4 }, { -13831, 10, -4 }, { -10784, 10, -4 }, { -15784, 10, -4 }, { -5784, 10, -4 }, { 11769, 10, -4 }, { -23336, 10, -4 }, { 13831, 10, -4 }, { -25398, 10, -4 }, { 23336, 10, -4 }, { 28717, 10, -4 }, { 30779, 10, -4 }, { -5533, 10, -4 }, { -5533, 10, -4 }, { 1314, 10, -3 }, { 20042, 10, -4 }, { 10416, 10, -4 }, { 5293, 10, -4 }, { -161, 10, -3 }, { 23966, 10, -4 }, { 23966, 10, -4 }, { -13884, 10, -4 }, { -21984, 10, -4 }, { -5784, 10, -4 }, { 9216, 10, -4 }, { -31465, 10, -4 }, { -26677, 10, -4 }, { -19332, 10, -4 }, { 24615, 10, -4 }, { 33332, 10, -4 }, { 36672, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 4, 5, 5, 8, 8, 9, 9, 13, 14, 15, 18, 20, 22, 23 }, aid2 { 9, 14, 16, 18, 23, 10, 15, 10, 13, 17, 17, 16, 20, 22, 24, 24 } } } } } }, charge 0, 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 { 452, 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 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 3 }, { 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 '00000371E07B30000000000000000000000000000001600000002C58 B000000000005801F800001E00000000000C0CE19E063EC0B30C1C00A803B47744008280203702 2008D821B864D80A20F2C0D5F1872508608000D8C9871889C09E00000000000000000000000000 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-[7-morpholino-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-[7-(4-morpholinyl)-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-(7-morpholin-4-yl-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-(7-morpholin-4-yl-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-(7-morpholin-4-yl-1-pyridin-2-yl-indolizin-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-[7-morpholino-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/C19H19N3O2/c1-14(23)18-13-16(17-4-2-3-6-20-17)19- 12-15(5-7-22(18)19)21-8-10-24-11-9-21/h2-7,12-13H,8-11H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JNCJVBDKESBLNW-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 { 29, 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 "321.147726857" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H19N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "321.4" }, { 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)N3CCOCC3)C4=CC=CC=N4" }, { 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)N3CCOCC3)C4=CC=CC=N4" }, { 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 { 468, 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 "321.147726857" } }, count { heavy-atom 24, 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 } } }