PC-Compounds ::= { { id { id cid 68249278 }, 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 }, element { o, n, n, n, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25 }, aid2 { 8, 5, 14, 8, 13, 31, 23, 25, 6, 7, 26, 8, 27, 28, 9, 10, 11, 29, 12, 30, 15, 32, 15, 33, 17, 18, 16, 34, 35, 21, 23, 19, 36, 20, 37, 22, 38, 22, 39, 24, 40, 41, 42, 25, 43, 44 }, order { double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 7, below 26, parity any, type tetrahedral } }, 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 }, conformers { { x { { 63301, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 57932, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 80622, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 83913, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 111972, 10, -4 }, { 2866, 10, -3 }, { 111972, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 219, 10, -2 }, { 69, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { 19, 10, -2 }, { 69, 10, -2 }, { -81, 10, -2 }, { 169, 10, -2 }, { -131, 10, -2 }, { -131, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 }, { 169, 10, -2 }, { 19, 10, -2 }, { -281, 10, -2 }, { 69, 10, -2 }, { 69, 10, -2 }, { 219, 10, -2 }, { 19, 10, -2 }, { 169, 10, -2 }, { 19, 10, -2 }, { 69, 10, -2 }, { 169, 10, -2 }, { 69, 10, -2 }, { 169, 10, -2 }, { -12, 10, -2 }, { 1074, 10, -4 }, { 7977, 10, -4 }, { -1, 10, 0 }, { -1, 10, 0 }, { 281, 10, -2 }, { -262, 10, -2 }, { -262, 10, -2 }, { -43, 10, -2 }, { -343, 10, -2 }, { 38, 10, -2 }, { 281, 10, -2 }, { -43, 10, -2 }, { 2, 10, 0 }, { -43, 10, -2 }, { 38, 10, -2 }, { 2, 10, 0 }, { 38, 10, -2 }, { 2, 10, 0 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 7, 7, 9, 10, 11, 12, 13, 13, 16, 16, 17, 18, 19, 20, 21, 24 }, aid2 { 23, 25, 6, 9, 10, 11, 12, 15, 15, 17, 18, 21, 23, 19, 20, 22, 22, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 425, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B20000000000000000000000000000000000000003C60 8000000000000001D000001E00100000000C28C19A043CC092C81000A802357754008280203102 2008D8213864980820FAC0D191842008609400C8C8071888808E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N,3-diphenyl-3-(3-pyridylmethyleneamino)propanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N,3-diphenyl-3-(3-pyridinylmethylideneamino)propanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N,3-diphenyl-3-(pyridin-3-ylmethylideneamino)propan amide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N,3-diphenyl-3-(pyridin-3-ylmethylideneamino)propanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N,3-diphenyl-3-(pyridin-3-ylmethylideneamino)propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N,3-diphenyl-3-(3-pyridylmethyleneamino)propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H19N3O/c25-21(24-19-11-5-2-6-12-19)14-20(18-9- 3-1-4-10-18)23-16-17-8-7-13-22-15-17/h1-13,15-16,20H,14H2,(H,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HYRPRQGFIRUXQP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, 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 "329.152812238" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H19N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "329.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C(CC(=O)NC2=CC=CC=C2)N=CC3=CN=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C(CC(=O)NC2=CC=CC=C2)N=CC3=CN=CC=C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 544, 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 "329.152812238" } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }