PC-Compounds ::= { { id { id cid 70354980 }, 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 { cl, 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 } }, bonds { aid1 { 1, 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, 23, 24, 24, 25 }, aid2 { 48, 13, 7, 10, 16, 14, 19, 40, 6, 7, 8, 10, 12, 13, 9, 26, 27, 11, 28, 29, 15, 13, 30, 31, 14, 32, 33, 34, 35, 17, 36, 18, 37, 18, 38, 39, 20, 41, 42, 21, 22, 23, 43, 24, 44, 25, 45, 25, 46, 47 }, order { single, double, 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 } }, 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 { { 82414, 10, -4 }, { 22106, 10, -4 }, { 35755, 10, -4 }, { 39416, 10, -4 }, { 22665, 10, -4 }, { 30755, 10, -4 }, { 25755, 10, -4 }, { 12511, 10, -4 }, { 5482, 10, -4 }, { 38846, 10, -4 }, { 8701, 10, -4 }, { 30755, 10, -4 }, { 18906, 10, -4 }, { 39416, 10, -4 }, { 49, 10, -1 }, { 42605, 10, -4 }, { 56029, 10, -4 }, { 5281, 10, -3 }, { 48076, 10, -4 }, { 48076, 10, -4 }, { 56736, 10, -4 }, { 39416, 10, -4 }, { 56736, 10, -4 }, { 39416, 10, -4 }, { 48076, 10, -4 }, { 14907, 10, -4 }, { 7287, 10, -4 }, { 169, 10, -3 }, { 0, 10, 0 }, { 2563, 10, -4 }, { 8516, 10, -4 }, { 28635, 10, -4 }, { 2465, 10, -3 }, { 41536, 10, -4 }, { 45521, 10, -4 }, { 50847, 10, -4 }, { 40621, 10, -4 }, { 62088, 10, -4 }, { 56941, 10, -4 }, { 34046, 10, -4 }, { 50196, 10, -4 }, { 54182, 10, -4 }, { 62105, 10, -4 }, { 34046, 10, -4 }, { 62105, 10, -4 }, { 34046, 10, -4 }, { 48076, 10, -4 }, { 92414, 10, -4 } }, y { { 46916, 10, -4 }, { 0, 10, 0 }, { 17322, 10, -4 }, { 5771, 10, -3 }, { 26832, 10, -4 }, { 3271, 10, -3 }, { 17322, 10, -4 }, { 29155, 10, -4 }, { 21468, 10, -4 }, { 26832, 10, -4 }, { 11561, 10, -4 }, { 4271, 10, -3 }, { 9474, 10, -4 }, { 4771, 10, -3 }, { 29155, 10, -4 }, { 9474, 10, -4 }, { 21468, 10, -4 }, { 11561, 10, -4 }, { 6271, 10, -3 }, { 7271, 10, -3 }, { 7771, 10, -3 }, { 7771, 10, -3 }, { 8771, 10, -3 }, { 8771, 10, -3 }, { 9271, 10, -3 }, { 34873, 10, -4 }, { 32494, 10, -4 }, { 26373, 10, -4 }, { 18571, 10, -4 }, { 10683, 10, -4 }, { 5364, 10, -4 }, { 48536, 10, -4 }, { 41633, 10, -4 }, { 41884, 10, -4 }, { 48787, 10, -4 }, { 35073, 10, -4 }, { 36, 10, -2 }, { 2278, 10, -3 }, { 6938, 10, -4 }, { 6081, 10, -3 }, { 56884, 10, -4 }, { 63787, 10, -4 }, { 7461, 10, -3 }, { 7461, 10, -3 }, { 9081, 10, -3 }, { 9081, 10, -3 }, { 9891, 10, -3 }, { 46916, 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 { 432, 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 2 }, { 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 '00000371E07B20000400000000000000000000000001600000003C60 8000000000005801F000001E00100000000C0CC19E043CC0B3CC1800A803B47744008280203702 2008D8A1B864D80820F2C095B1842108609000C8C9071889C09E80000000000000000000000000 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-(benzylamino)ethyl]-2,3-dihydro-1H-pyrido[1,2-a]indo l-4-one;hydrochloride" }, { 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-[(phenylmethyl)amino]ethyl]-2,3-dihydro-1H-pyrido[1, 2-a]indol-4-one;hydrochloride" }, { 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-(benzylamino)ethyl]-2,3-dihydro-1H-pyrido[1,2 -a]indol-4-one;hydrochloride" }, { 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-(benzylamino)ethyl]-2,3-dihydro-1H-pyrido[1,2-a]indo l-4-one;hydrochloride" }, { 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-[(phenylmethyl)amino]ethyl]-2,3-dihydro-1H-pyrido[1, 2-a]indol-4-one;hydrochloride" }, { 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-(benzylamino)ethyl]-2,3-dihydro-1H-pyrid[1,2-a]indol -4-one;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H22N2O.ClH/c24-20-11-6-9-18-17(19-10-4-5-14-23 (19)21(18)20)12-13-22-15-16-7-2-1-3-8-16;/h1-5,7-8,10,14,22H,6,9,11-13,15H2;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FPMGKGRGQAWZCB-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 "354.1498911" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H23ClN2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "354.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC2=C(C(=O)C1)N3C=CC=CC3=C2CCNCC4=CC=CC=C4.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC2=C(C(=O)C1)N3C=CC=CC3=C2CCNCC4=CC=CC=C4.Cl" }, { 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 { 335, 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 "354.1498911" } }, count { heavy-atom 25, 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 2, tautomers -1 } } }