PC-Compounds ::= { { id { id cid 69704414 }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, element { o, o, o, n, n, n, n, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 17, 17, 17, 17, 18, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 13, 19, 27, 13, 41, 42, 19, 44, 45, 22, 26, 27, 52, 53, 9, 10, 28, 29, 11, 12, 13, 30, 31, 14, 32, 15, 33, 16, 34, 16, 35, 36, 18, 19, 37, 38, 20, 39, 40, 21, 43, 46, 47, 23, 27, 24, 48, 25, 49, 26, 50, 51 }, order { double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 924, 10, -2 }, { 1403, 10, -3 }, { 8807, 10, -3 }, { 10972, 10, -3 }, { 5369, 10, -4 }, { 10539, 10, -3 }, { 79409, 10, -4 }, { 924, 10, -2 }, { 924, 10, -2 }, { 10106, 10, -3 }, { 8374, 10, -3 }, { 10106, 10, -3 }, { 10106, 10, -3 }, { 8374, 10, -3 }, { 10106, 10, -3 }, { 924, 10, -2 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 9673, 10, -3 }, { 9673, 10, -3 }, { 10539, 10, -3 }, { 11405, 10, -3 }, { 11405, 10, -3 }, { 8807, 10, -3 }, { 90279, 10, -4 }, { 86294, 10, -4 }, { 103181, 10, -4 }, { 107166, 10, -4 }, { 7837, 10, -3 }, { 106429, 10, -4 }, { 7837, 10, -3 }, { 106429, 10, -4 }, { 924, 10, -2 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 10972, 10, -3 }, { 11509, 10, -3 }, { 4001, 10, -3 }, { 0, 10, 0 }, { 5369, 10, -4 }, { 48671, 10, -4 }, { 5404, 10, -3 }, { 9136, 10, -3 }, { 10539, 10, -3 }, { 11942, 10, -3 }, { 11942, 10, -3 }, { 7404, 10, -3 }, { 79409, 10, -4 } }, y { { 562, 10, -2 }, { 487, 10, -2 }, { 824, 10, -2 }, { 562, 10, -2 }, { 637, 10, -2 }, { 924, 10, -2 }, { 974, 10, -2 }, { 362, 10, -2 }, { 262, 10, -2 }, { 412, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 512, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 637, 10, -2 }, { 587, 10, -2 }, { 587, 10, -2 }, { 637, 10, -2 }, { 587, 10, -2 }, { 974, 10, -2 }, { 1074, 10, -2 }, { 1124, 10, -2 }, { 1074, 10, -2 }, { 974, 10, -2 }, { 924, 10, -2 }, { 42026, 10, -4 }, { 35123, 10, -4 }, { 35374, 10, -4 }, { 42277, 10, -4 }, { 243, 10, -2 }, { 243, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 6845, 10, -3 }, { 6845, 10, -3 }, { 5395, 10, -3 }, { 5395, 10, -3 }, { 624, 10, -2 }, { 531, 10, -2 }, { 699, 10, -2 }, { 606, 10, -2 }, { 699, 10, -2 }, { 525, 10, -2 }, { 618, 10, -2 }, { 1105, 10, -2 }, { 1186, 10, -2 }, { 1105, 10, -2 }, { 943, 10, -2 }, { 943, 10, -2 }, { 1036, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 9, 9, 11, 12, 14, 15, 22, 23, 24, 25 }, aid2 { 22, 26, 11, 12, 14, 15, 16, 16, 23, 24, 25, 26 } } } } } }, 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 { 319, 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 3 }, { 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 7 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C40 0000000000000001C000001E00100000000C08C19E043C8092481000A803357754008280203702 2008D821B864D80860F2C095B1942108609000C8C9871888808E00000000000000000000000000 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 "pent-4-enamide;3-phenylpropanamide;pyridine-2-carboxamide" }, { 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 "4-pentenamide;3-phenylpropanamide;2-pyridinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "pent-4-enamide;3-phenylpropanamide;pyridine-2-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "pent-4-enamide;3-phenylpropanamide;pyridine-2-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "pent-4-enamide;3-phenylpropanamide;pyridine-2-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "pent-4-enamide;3-phenylpropionamide;picolinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C9H11NO.C6H6N2O.C5H9NO/c10-9(11)7-6-8-4-2-1-3-5-8 ;7-6(9)5-3-1-2-4-8-5;1-2-3-4-5(6)7/h1-5H,6-7H2,(H2,10,11);1-4H,(H2,7,9);2H,1,3 -4H2,(H2,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JQFLCQYFBKRJLT-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 "370.20049070" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H26N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "370.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C=CCCC(=O)N.C1=CC=C(C=C1)CCC(=O)N.C1=CC=NC(=C1)C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C=CCCC(=O)N.C1=CC=C(C=C1)CCC(=O)N.C1=CC=NC(=C1)C(=O)N" }, { 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 { 142, 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 "370.20049070" } }, count { heavy-atom 27, 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 3, tautomers -1 } } }