PC-Compounds ::= { { id { id cid 70354517 }, 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 }, element { o, o, n, n, c, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 13, 23, 26, 7, 10, 16, 14, 19, 41, 6, 7, 8, 10, 12, 13, 9, 27, 28, 11, 29, 30, 15, 13, 31, 32, 14, 33, 34, 35, 36, 17, 37, 18, 38, 18, 39, 40, 20, 42, 43, 21, 22, 23, 44, 24, 45, 25, 25, 46, 47, 48, 49, 50 }, order { double, single, single, single, single, single, single, single, single, single, double, single, double, 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, double, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { 36624, 10, -4 }, { 79915, 10, -4 }, { 50274, 10, -4 }, { 53934, 10, -4 }, { 37183, 10, -4 }, { 45274, 10, -4 }, { 40274, 10, -4 }, { 27029, 10, -4 }, { 2, 10, 0 }, { 53364, 10, -4 }, { 23219, 10, -4 }, { 45274, 10, -4 }, { 33424, 10, -4 }, { 53934, 10, -4 }, { 63518, 10, -4 }, { 57123, 10, -4 }, { 70547, 10, -4 }, { 67328, 10, -4 }, { 62594, 10, -4 }, { 62594, 10, -4 }, { 71254, 10, -4 }, { 53934, 10, -4 }, { 71254, 10, -4 }, { 53934, 10, -4 }, { 62594, 10, -4 }, { 79915, 10, -4 }, { 29426, 10, -4 }, { 21806, 10, -4 }, { 16208, 10, -4 }, { 14518, 10, -4 }, { 17081, 10, -4 }, { 23034, 10, -4 }, { 43153, 10, -4 }, { 39168, 10, -4 }, { 56054, 10, -4 }, { 6004, 10, -3 }, { 65365, 10, -4 }, { 55139, 10, -4 }, { 76607, 10, -4 }, { 71459, 10, -4 }, { 48564, 10, -4 }, { 64715, 10, -4 }, { 687, 10, -2 }, { 76624, 10, -4 }, { 48564, 10, -4 }, { 48564, 10, -4 }, { 62594, 10, -4 }, { 86115, 10, -4 }, { 79915, 10, -4 }, { 73715, 10, -4 } }, y { { -51355, 10, -4 }, { 41355, 10, -4 }, { -34033, 10, -4 }, { 6355, 10, -4 }, { -24523, 10, -4 }, { -18645, 10, -4 }, { -34033, 10, -4 }, { -222, 10, -2 }, { -29887, 10, -4 }, { -24523, 10, -4 }, { -39794, 10, -4 }, { -8645, 10, -4 }, { -41881, 10, -4 }, { -3645, 10, -4 }, { -222, 10, -2 }, { -41881, 10, -4 }, { -29887, 10, -4 }, { -39794, 10, -4 }, { 11355, 10, -4 }, { 21355, 10, -4 }, { 26355, 10, -4 }, { 26355, 10, -4 }, { 36355, 10, -4 }, { 36355, 10, -4 }, { 41355, 10, -4 }, { 51355, 10, -4 }, { -16482, 10, -4 }, { -18861, 10, -4 }, { -24982, 10, -4 }, { -32784, 10, -4 }, { -40672, 10, -4 }, { -45991, 10, -4 }, { -2819, 10, -4 }, { -9722, 10, -4 }, { -9471, 10, -4 }, { -2568, 10, -4 }, { -16282, 10, -4 }, { -47755, 10, -4 }, { -28575, 10, -4 }, { -44417, 10, -4 }, { 9455, 10, -4 }, { 5529, 10, -4 }, { 12432, 10, -4 }, { 23255, 10, -4 }, { 23255, 10, -4 }, { 39455, 10, -4 }, { 47555, 10, -4 }, { 51355, 10, -4 }, { 57555, 10, -4 }, { 51355, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 3, 5, 5, 6, 10, 15, 16, 17, 20, 20, 21, 22, 23, 24 }, aid2 { 7, 10, 16, 6, 7, 10, 15, 17, 18, 18, 21, 22, 23, 24, 25, 25 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 483, 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 '00000371E07B30000000000000000000000000000001600000003C60 8000000000005801F000001E00100000000C0CC19E063EC6B3CC1C00A803B47744008288203722 2008D8A1BE6CD80C26F2C4B5BB84312864D011C8E907B8C9D09E80000100000000000000020000 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 "10-[2-[(3-methoxyphenyl)methylamino]ethyl]-2,3-dihydro-1H- pyrido[1,2-a]indol-4-one" }, { 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 "10-[2-[(3-methoxyphenyl)methylamino]ethyl]-2,3-dihydro-1H- pyrido[1,2-a]indol-4-one" }, { 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 "10-[2-[(3-methoxyphenyl)methylamino]ethyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one" }, { 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 "10-[2-[(3-methoxyphenyl)methylamino]ethyl]-2,3-dihydro-1H- pyrido[1,2-a]indol-4-one" }, { 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 "10-[2-[(3-methoxyphenyl)methylamino]ethyl]-2,3-dihydro-1H- pyrido[1,2-a]indol-4-one" }, { 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 "10-[2-(m-anisylamino)ethyl]-2,3-dihydro-1H-pyrid[1,2-a]ind ol-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H24N2O2/c1-26-17-7-4-6-16(14-17)15-23-12-11-18 -19-8-5-10-21(25)22(19)24-13-3-2-9-20(18)24/h2-4,6-7,9,13-14,23H,5,8,10-12,15H 2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GDJQPGOIGOYEBP-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 { 42, 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 "348.183778013" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H24N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "348.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC(=C1)CNCCC2=C3C=CC=CN3C4=C2CCCC4=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC(=C1)CNCCC2=C3C=CC=CN3C4=C2CCCC4=O" }, { 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 { 427, 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 "348.183778013" } }, count { heavy-atom 26, 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 } } }