PC-Compounds ::= { { id { id cid 69345280 }, 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 }, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 13, 13, 14, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24 }, aid2 { 16, 21, 11, 15, 14, 16, 38, 21, 44, 45, 7, 8, 25, 26, 9, 27, 28, 10, 29, 30, 11, 31, 32, 11, 12, 14, 33, 16, 17, 18, 34, 15, 35, 21, 36, 37, 19, 20, 22, 39, 23, 40, 24, 41, 24, 42, 43 }, order { double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 16, top 17, bottom 18, below 34, 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, 45 }, conformers { { x { { 72641, 10, -4 }, { 98622, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 17909, 10, -4 }, { 13891, 10, -4 }, { 13891, 10, -4 }, { 17909, 10, -4 }, { 33107, 10, -4 }, { 25124, 10, -4 }, { 25124, 10, -4 }, { 33107, 10, -4 }, { 4666, 10, -3 }, { 75932, 10, -4 }, { 6069, 10, -3 }, { 79181, 10, -4 }, { 75196, 10, -4 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 84592, 10, -4 }, { 112651, 10, -4 }, { 98622, 10, -4 }, { 112651, 10, -4 }, { 95331, 10, -4 }, { 84592, 10, -4 } }, y { { -18877, 10, -4 }, { 6123, 10, -4 }, { -23877, 10, -4 }, { -3877, 10, -4 }, { 21123, 10, -4 }, { -8669, 10, -4 }, { -19085, 10, -4 }, { -353, 10, -3 }, { -24223, 10, -4 }, { -8877, 10, -4 }, { -18877, 10, -4 }, { -3877, 10, -4 }, { -3877, 10, -4 }, { -8877, 10, -4 }, { -18877, 10, -4 }, { -8877, 10, -4 }, { 6123, 10, -4 }, { -8877, 10, -4 }, { -3877, 10, -4 }, { -18877, 10, -4 }, { 11123, 10, -4 }, { -8877, 10, -4 }, { -23877, 10, -4 }, { -18877, 10, -4 }, { -2832, 10, -4 }, { -9729, 10, -4 }, { -18024, 10, -4 }, { -24922, 10, -4 }, { 1168, 10, -4 }, { 126, 10, -3 }, { -29014, 10, -4 }, { -28921, 10, -4 }, { 2323, 10, -4 }, { -777, 10, -4 }, { -21977, 10, -4 }, { 11949, 10, -4 }, { 5047, 10, -4 }, { 2323, 10, -4 }, { 2323, 10, -4 }, { -21977, 10, -4 }, { -5777, 10, -4 }, { -30077, 10, -4 }, { -21977, 10, -4 }, { 24223, 10, -4 }, { 24223, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 10, 10, 12, 13, 14, 18, 18, 19, 20, 22, 23 }, aid2 { 11, 15, 11, 12, 14, 17, 15, 19, 20, 22, 23, 24, 24 } } } } } }, 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 { 448, 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 2 }, { 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 5 }, { 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 '00000371E07B30000000000000000000000000000000000000003C60 80000000000000B1C000001E00100000000D08C19E043CC092C81000A803357754008280203112 2008D8213874980860F2C09591942008609400C8C8071D88C08E80000000000000000000000000 040000000000000000'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 "2-phenyl-N-(5,6,7,8-tetrahydroquinolin-3-yl)butanediamide" }, { 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 "2-phenyl-N-(5,6,7,8-tetrahydroquinolin-3-yl)butanediamide" }, { 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 "2-phenyl-N-(5,6,7,8-tetrahydroquinolin-3-yl)butaned iamide" }, { 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 "2-phenyl-N-(5,6,7,8-tetrahydroquinolin-3-yl)butanediamide" }, { 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 "2-phenyl-N-(5,6,7,8-tetrahydroquinolin-3-yl)butanediamide" }, { 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 "2-phenyl-N-(5,6,7,8-tetrahydroquinolin-3-yl)succinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H21N3O2/c20-18(23)11-16(13-6-2-1-3-7-13)19(24) 22-15-10-14-8-4-5-9-17(14)21-12-15/h1-3,6-7,10,12,16H,4-5,8-9,11H2,(H2,20,23)( H,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VVVADECRIAHJCP-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 { 17, 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 "323.16337692" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H21N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "323.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC2=C(C1)C=C(C=N2)NC(=O)C(CC(=O)N)C3=CC=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 "C1CCC2=C(C1)C=C(C=N2)NC(=O)C(CC(=O)N)C3=CC=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 { 851, 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 "323.16337692" } }, count { heavy-atom 24, 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 } } }