PC-Compounds ::= { { id { id cid 70354972 }, 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, 51, 52, 53, 54, 55 }, element { cl, cl, o, n, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 54, 55, 21, 10, 11, 22, 7, 15, 36, 16, 18, 24, 8, 9, 27, 10, 28, 29, 11, 30, 31, 32, 33, 34, 35, 13, 14, 18, 16, 17, 15, 37, 38, 39, 40, 21, 19, 41, 42, 23, 20, 43, 44, 21, 45, 46, 47, 48, 49, 25, 50, 26, 51, 26, 52, 53 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, 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 } }, 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, 51, 52, 53, 54, 55 }, conformers { { x { { 0, 10, 0 }, { 65021, 10, -4 }, { 52414, 10, -4 }, { 95705, 10, -4 }, { 69724, 10, -4 }, { 66064, 10, -4 }, { 78384, 10, -4 }, { 78384, 10, -4 }, { 87044, 10, -4 }, { 87044, 10, -4 }, { 95705, 10, -4 }, { 61064, 10, -4 }, { 52974, 10, -4 }, { 61064, 10, -4 }, { 69724, 10, -4 }, { 56064, 10, -4 }, { 42819, 10, -4 }, { 69154, 10, -4 }, { 3579, 10, -3 }, { 39009, 10, -4 }, { 49214, 10, -4 }, { 104365, 10, -4 }, { 79308, 10, -4 }, { 72913, 10, -4 }, { 86337, 10, -4 }, { 83118, 10, -4 }, { 73015, 10, -4 }, { 76264, 10, -4 }, { 72278, 10, -4 }, { 83059, 10, -4 }, { 9103, 10, -3 }, { 9103, 10, -3 }, { 83059, 10, -4 }, { 97825, 10, -4 }, { 101811, 10, -4 }, { 64355, 10, -4 }, { 58943, 10, -4 }, { 54958, 10, -4 }, { 71844, 10, -4 }, { 7583, 10, -3 }, { 45216, 10, -4 }, { 37596, 10, -4 }, { 31998, 10, -4 }, { 30308, 10, -4 }, { 32872, 10, -4 }, { 38824, 10, -4 }, { 107465, 10, -4 }, { 109734, 10, -4 }, { 101265, 10, -4 }, { 81156, 10, -4 }, { 70929, 10, -4 }, { 92397, 10, -4 }, { 87249, 10, -4 }, { 1, 10, 0 }, { 75021, 10, -4 } }, y { { 51694, 10, -4 }, { 0, 10, 0 }, { 25386, 10, -4 }, { 98096, 10, -4 }, { 83095, 10, -4 }, { 42707, 10, -4 }, { 88096, 10, -4 }, { 98096, 10, -4 }, { 83095, 10, -4 }, { 103095, 10, -4 }, { 88096, 10, -4 }, { 58096, 10, -4 }, { 52218, 10, -4 }, { 68096, 10, -4 }, { 73096, 10, -4 }, { 42707, 10, -4 }, { 5454, 10, -3 }, { 52218, 10, -4 }, { 46853, 10, -4 }, { 36947, 10, -4 }, { 3486, 10, -3 }, { 103095, 10, -4 }, { 5454, 10, -3 }, { 3486, 10, -3 }, { 46853, 10, -4 }, { 36947, 10, -4 }, { 91195, 10, -4 }, { 103922, 10, -4 }, { 97019, 10, -4 }, { 78346, 10, -4 }, { 78346, 10, -4 }, { 107845, 10, -4 }, { 107845, 10, -4 }, { 82269, 10, -4 }, { 89172, 10, -4 }, { 86195, 10, -4 }, { 73922, 10, -4 }, { 67019, 10, -4 }, { 67269, 10, -4 }, { 74172, 10, -4 }, { 60258, 10, -4 }, { 5788, 10, -3 }, { 51758, 10, -4 }, { 43957, 10, -4 }, { 36068, 10, -4 }, { 3075, 10, -3 }, { 97726, 10, -4 }, { 106195, 10, -4 }, { 108465, 10, -4 }, { 60458, 10, -4 }, { 28986, 10, -4 }, { 48166, 10, -4 }, { 32323, 10, -4 }, { 51694, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 6, 12, 12, 13, 18, 23, 24, 25 }, aid2 { 16, 18, 24, 13, 18, 16, 23, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 446, 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 3 }, { 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 4 }, { 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 '00000371E07B20000600000000000000000000000001600000003C58 8000000000005801E000001E00100000000C2CC19E043EC0B3CC1800A803B47744008280203702 2008D8A1B864D80820F2C0D5B1842108609000C8C9071889C09E80000000000000000000000000 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-[(1-methyl-4-piperidyl)amino]ethyl]-2,3-dihydro-1H-p yrido[1,2-a]indol-4-one;dihydrochloride" }, { 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-[(1-methyl-4-piperidinyl)amino]ethyl]-2,3-dihydro-1H -pyrido[1,2-a]indol-4-one;dihydrochloride" }, { 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-[(1-methylpiperidin-4-yl)amino]ethyl]-2,3-dihydro-1< I>H-pyrido[1,2-a]indol-4-one;dihydrochloride" }, { 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-[(1-methylpiperidin-4-yl)amino]ethyl]-2,3-dihydro-1H -pyrido[1,2-a]indol-4-one;dihydrochloride" }, { 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-[(1-methylpiperidin-4-yl)amino]ethyl]-2,3-dihydro-1H -pyrido[1,2-a]indol-4-one;dihydrochloride" }, { 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-[(1-methyl-4-piperidyl)amino]ethyl]-2,3-dihydro-1H-p yrid[1,2-a]indol-4-one;dihydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H27N3O.2ClH/c1-22-13-9-15(10-14-22)21-11-8-16- 17-5-4-7-19(24)20(17)23-12-3-2-6-18(16)23;;/h2-3,6,12,15,21H,4-5,7-11,13-14H2, 1H3;2*1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JGRSXSOKJLXNMH-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 "397.1687679" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H29Cl2N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "398.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCC(CC1)NCCC2=C3C=CC=CN3C4=C2CCCC4=O.Cl.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCC(CC1)NCCC2=C3C=CC=CN3C4=C2CCCC4=O.Cl.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 { 368, 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 "397.1687679" } }, 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 3, tautomers -1 } } }