PC-Compounds ::= { { id { id cid 10236758 }, 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, 56 }, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 16, 7, 8, 10, 13, 15, 16, 5, 6, 9, 25, 7, 26, 27, 8, 28, 29, 30, 31, 32, 33, 11, 34, 35, 12, 36, 37, 14, 38, 39, 13, 40, 41, 42, 43, 19, 44, 45, 18, 21, 17, 20, 46, 47, 20, 22, 50, 51, 52, 48, 49, 23, 53, 24, 54, 24, 55, 56 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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, 56 }, conformers { { x { { 63981, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 55321, 10, -4 }, { 89962, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 98622, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 98622, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 87407, 10, -4 }, { 83422, 10, -4 }, { 68656, 10, -4 }, { 76626, 10, -4 }, { 76626, 10, -4 }, { 68656, 10, -4 }, { 57875, 10, -4 }, { 6186, 10, -3 }, { 96067, 10, -4 }, { 92082, 10, -4 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 83856, 10, -4 }, { 87841, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 104728, 10, -4 }, { 100742, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 50646, 10, -4 }, { 42675, 10, -4 }, { 92422, 10, -4 }, { 98622, 10, -4 }, { 104822, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { 24827, 10, -4 }, { -5173, 10, -4 }, { 24827, 10, -4 }, { -15173, 10, -4 }, { -5173, 10, -4 }, { -20173, 10, -4 }, { -173, 10, -4 }, { -15173, 10, -4 }, { -20173, 10, -4 }, { -173, 10, -4 }, { -30173, 10, -4 }, { 9827, 10, -4 }, { 14827, 10, -4 }, { -35173, 10, -4 }, { 29827, 10, -4 }, { 29827, 10, -4 }, { 39827, 10, -4 }, { 39827, 10, -4 }, { -45173, 10, -4 }, { 44827, 10, -4 }, { 2448, 10, -3 }, { 45173, 10, -4 }, { 29618, 10, -4 }, { 40035, 10, -4 }, { -21373, 10, -4 }, { -625, 10, -3 }, { 653, 10, -4 }, { -24923, 10, -4 }, { -24923, 10, -4 }, { 4576, 10, -4 }, { 4576, 10, -4 }, { -14097, 10, -4 }, { -20999, 10, -4 }, { -2125, 10, -3 }, { -14347, 10, -4 }, { 903, 10, -4 }, { -5999, 10, -4 }, { -29097, 10, -4 }, { -35999, 10, -4 }, { 875, 10, -3 }, { 15653, 10, -4 }, { 15903, 10, -4 }, { 9001, 10, -4 }, { -3625, 10, -3 }, { -29347, 10, -4 }, { 3875, 10, -3 }, { 45653, 10, -4 }, { 49576, 10, -4 }, { 49576, 10, -4 }, { -45173, 10, -4 }, { -51373, 10, -4 }, { -45173, 10, -4 }, { 1828, 10, -3 }, { 51373, 10, -4 }, { 26498, 10, -4 }, { 43156, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 18, 21, 22, 23 }, aid2 { 18, 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 { 389, 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 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { 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 '00000371F07B20000000000000000000000000000000000000003C58 80000000000000B10000001E00000000000D08C1980432C0830000008802255250008200002102 00088801086488082032C0D191842008608600C8C8071889809E00000000000200000000000000 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 "1-[3-(4-butyl-1-piperidyl)propyl]-3,4-dihydroquinolin-2-one" }, { 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-[3-(4-butyl-1-piperidinyl)propyl]-3,4-dihydroquinolin-2- one" }, { 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 "1-[3-(4-butylpiperidin-1-yl)propyl]-3,4-dihydroquinolin-2- one" }, { 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 "1-[3-(4-butylpiperidin-1-yl)propyl]-3,4-dihydroquinolin-2- one" }, { 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-[3-(4-butylpiperidin-1-yl)propyl]-3,4-dihydroquinolin-2- one" }, { 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-[3-(4-butylpiperidino)propyl]-3,4-dihydrocarbostyril" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H32N2O/c1-2-3-7-18-12-16-22(17-13-18)14-6-15-2 3-20-9-5-4-8-19(20)10-11-21(23)24/h4-5,8-9,18H,2-3,6-7,10-17H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PHMGZAICAOYEAF-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 { 46, 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 "328.251463648" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H32N2O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "328.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC1CCN(CC1)CCCN2C(=O)CCC3=CC=CC=C32" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC1CCN(CC1)CCCN2C(=O)CCC3=CC=CC=C32" }, { 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 { 236, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "328.251463648" } }, 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 6 } } }