PC-Compounds ::= { { id { id cid 70354479 }, 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 }, element { cl, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 35, 12, 6, 10, 14, 16, 33, 34, 6, 7, 8, 12, 9, 19, 20, 10, 13, 11, 21, 22, 15, 12, 23, 24, 16, 25, 26, 17, 27, 18, 28, 29, 30, 18, 31, 32 }, order { single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 26044, 10, -4 }, { 22106, 10, -4 }, { 35755, 10, -4 }, { 39416, 10, -4 }, { 22665, 10, -4 }, { 25755, 10, -4 }, { 12511, 10, -4 }, { 30755, 10, -4 }, { 5482, 10, -4 }, { 38846, 10, -4 }, { 8701, 10, -4 }, { 18906, 10, -4 }, { 30755, 10, -4 }, { 42605, 10, -4 }, { 49, 10, -1 }, { 39416, 10, -4 }, { 5281, 10, -3 }, { 56029, 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 }, { 40621, 10, -4 }, { 50847, 10, -4 }, { 41536, 10, -4 }, { 45521, 10, -4 }, { 56941, 10, -4 }, { 62088, 10, -4 }, { 44785, 10, -4 }, { 34046, 10, -4 }, { 36044, 10, -4 } }, y { { 0, 10, 0 }, { 25548, 10, -4 }, { 42869, 10, -4 }, { 83258, 10, -4 }, { 5238, 10, -3 }, { 42869, 10, -4 }, { 54702, 10, -4 }, { 58258, 10, -4 }, { 47016, 10, -4 }, { 5238, 10, -3 }, { 37109, 10, -4 }, { 35022, 10, -4 }, { 68258, 10, -4 }, { 35022, 10, -4 }, { 54702, 10, -4 }, { 73258, 10, -4 }, { 37109, 10, -4 }, { 47016, 10, -4 }, { 60421, 10, -4 }, { 58042, 10, -4 }, { 51921, 10, -4 }, { 44119, 10, -4 }, { 3623, 10, -3 }, { 30912, 10, -4 }, { 74084, 10, -4 }, { 67181, 10, -4 }, { 29148, 10, -4 }, { 60621, 10, -4 }, { 67432, 10, -4 }, { 74334, 10, -4 }, { 32486, 10, -4 }, { 48328, 10, -4 }, { 86358, 10, -4 }, { 86358, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 3, 5, 5, 8, 10, 14, 15, 17 }, aid2 { 6, 10, 14, 6, 8, 10, 15, 17, 18, 18 } } } } } }, 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 { 305, 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 2 }, { 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 '00000371E07320000400000000000000000000000001600000003C40 0000000000005801E000001E00100000000C0CC19E043CC0B34C1800A803B47744008280203702 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-aminoethyl)-2,3-dihydro-1H-pyrido[1,2-a]indol-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-aminoethyl)-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-aminoethyl)-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-aminoethyl)-2,3-dihydro-1H-pyrido[1,2-a]indol-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-azanylethyl)-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-aminoethyl)-2,3-dihydro-1H-pyrid[1,2-a]indol-4-one;h ydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H16N2O.ClH/c15-8-7-10-11-4-3-6-13(17)14(11)16- 9-2-1-5-12(10)16;/h1-2,5,9H,3-4,6-8,15H2;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OIBCLDJUXUKBKS-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 "264.1029409" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H17ClN2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "264.75" }, { 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=C2CCN.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=C2CCN.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 { 475, 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 "264.1029409" } }, count { heavy-atom 18, 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 } } }