PC-Compounds ::= { { id { id cid 2227769 }, 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 }, element { o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 14, 4, 6, 10, 14, 18, 41, 5, 25, 26, 8, 27, 28, 7, 12, 9, 13, 11, 29, 30, 10, 14, 31, 17, 32, 33, 15, 34, 16, 35, 16, 36, 37, 38, 39, 40, 19, 42, 43, 20, 21, 22, 44, 23, 45, 24, 46, 24, 47, 48 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 43211, 10, -4 }, { 46783, 10, -4 }, { 59674, 10, -4 }, { 49889, 10, -4 }, { 59674, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 62781, 10, -4 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 72566, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 49889, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 75673, 10, -4 }, { 62781, 10, -4 }, { 72566, 10, -4 }, { 75673, 10, -4 }, { 79244, 10, -4 }, { 85458, 10, -4 }, { 8903, 10, -3 }, { 92136, 10, -4 }, { 43751, 10, -4 }, { 49684, 10, -4 }, { 65812, 10, -4 }, { 5988, 10, -3 }, { 56643, 10, -4 }, { 62575, 10, -4 }, { 58819, 10, -4 }, { 78704, 10, -4 }, { 72772, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 6978, 10, -3 }, { 77599, 10, -4 }, { 81566, 10, -4 }, { 63815, 10, -4 }, { 62575, 10, -4 }, { 56643, 10, -4 }, { 71532, 10, -4 }, { 77318, 10, -4 }, { 87384, 10, -4 }, { 9317, 10, -3 }, { 98203, 10, -4 } }, y { { 23965, 10, -4 }, { -9078, 10, -4 }, { 18584, 10, -4 }, { -18584, 10, -4 }, { -20646, 10, -4 }, { -6031, 10, -4 }, { 3969, 10, -4 }, { -30151, 10, -4 }, { 7016, 10, -4 }, { -1031, 10, -4 }, { -32213, 10, -4 }, { -11031, 10, -4 }, { 8969, 10, -4 }, { 16521, 10, -4 }, { -6031, 10, -4 }, { 3969, 10, -4 }, { -41718, 10, -4 }, { 28089, 10, -4 }, { 30151, 10, -4 }, { 39656, 10, -4 }, { 22708, 10, -4 }, { 41718, 10, -4 }, { 2477, 10, -3 }, { 34275, 10, -4 }, { -19457, 10, -4 }, { -2478, 10, -3 }, { -19772, 10, -4 }, { -14449, 10, -4 }, { -31024, 10, -4 }, { -36348, 10, -4 }, { -1031, 10, -4 }, { -3134, 10, -3 }, { -26017, 10, -4 }, { -17231, 10, -4 }, { 15169, 10, -4 }, { -9131, 10, -4 }, { 7069, 10, -4 }, { -43644, 10, -4 }, { -47612, 10, -4 }, { -39792, 10, -4 }, { 13969, 10, -4 }, { 34285, 10, -4 }, { 28962, 10, -4 }, { 44271, 10, -4 }, { 16815, 10, -4 }, { 47612, 10, -4 }, { 20156, 10, -4 }, { 35554, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 7, 7, 9, 12, 13, 15, 19, 19, 20, 21, 22, 23 }, aid2 { 6, 10, 7, 12, 9, 13, 10, 15, 16, 16, 20, 21, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 391, 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 "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 7 }, { 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 "2021.10.14" }, value binary '00000371E07B20000000000000000000000000000001600000003060 0000000000005801F400001E00100000000C08C19E043EC0F3CC1000A803357754008280203502 2008D8A13864D80820FAC0D591842188608600C8C9C71C88C08E80000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-benzyl-1-pentyl-indole-3-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-pentyl-N-(phenylmethyl)-3-indolecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-benzyl-1-pentylindole-3-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-benzyl-1-pentylindole-3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-pentyl-N-(phenylmethyl)indole-3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-amyl-N-benzyl-indole-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H24N2O/c1-2-3-9-14-23-16-19(18-12-7-8-13-20(18 )23)21(24)22-15-17-10-5-4-6-11-17/h4-8,10-13,16H,2-3,9,14-15H2,1H3,(H,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OLACYTSBFXCDOH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 45, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "320.188863393" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H24N2O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "320.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCN1C=C(C2=CC=CC=C21)C(=O)NCC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCN1C=C(C2=CC=CC=C21)C(=O)NCC3=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 "2021.10.14" }, value fval { 34, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "320.188863393" } }, 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 } } }