PC-Compounds ::= { { id { id cid 25010775 }, 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 }, element { cl, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25 }, aid2 { 53, 14, 16, 14, 17, 11, 12, 14, 8, 13, 35, 15, 17, 40, 9, 10, 26, 11, 27, 28, 12, 29, 30, 31, 32, 33, 34, 15, 36, 37, 38, 39, 19, 41, 42, 18, 20, 21, 43, 44, 45, 22, 23, 24, 46, 25, 47, 48, 49, 50, 25, 51, 52 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 9136, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 5369, 10, -4 }, { 57331, 10, -4 }, { 48671, 10, -4 }, { 65991, 10, -4 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 28059, 10, -4 }, { 11909, 10, -4 }, { 7924, 10, -4 }, { 37456, 10, -4 }, { 33471, 10, -4 }, { 7924, 10, -4 }, { 11909, 10, -4 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 1732, 10, -3 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 2923, 10, -3 }, { 25244, 10, -4 }, { 4538, 10, -3 }, { 1615, 10, -3 }, { 20135, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 43301, 10, -4 }, { 7136, 10, -3 }, { 51131, 10, -4 }, { 57331, 10, -4 }, { 63531, 10, -4 }, { 57331, 10, -4 }, { 7136, 10, -3 }, { 10136, 10, -3 } }, y { { 58285, 10, -4 }, { 20369, 10, -4 }, { 20369, 10, -4 }, { 100369, 10, -4 }, { 35369, 10, -4 }, { 65369, 10, -4 }, { 85369, 10, -4 }, { 55369, 10, -4 }, { 50369, 10, -4 }, { 50369, 10, -4 }, { 40369, 10, -4 }, { 40369, 10, -4 }, { 70369, 10, -4 }, { 25369, 10, -4 }, { 80369, 10, -4 }, { 10369, 10, -4 }, { 95369, 10, -4 }, { 100369, 10, -4 }, { 5369, 10, -4 }, { 95369, 10, -4 }, { 110369, 10, -4 }, { 100369, 10, -4 }, { 85369, 10, -4 }, { 115369, 10, -4 }, { 110369, 10, -4 }, { 58469, 10, -4 }, { 56195, 10, -4 }, { 49293, 10, -4 }, { 49293, 10, -4 }, { 56195, 10, -4 }, { 41446, 10, -4 }, { 34543, 10, -4 }, { 34543, 10, -4 }, { 41446, 10, -4 }, { 68469, 10, -4 }, { 64543, 10, -4 }, { 71446, 10, -4 }, { 86195, 10, -4 }, { 79293, 10, -4 }, { 82269, 10, -4 }, { 4543, 10, -4 }, { 11446, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 113469, 10, -4 }, { 97269, 10, -4 }, { 85369, 10, -4 }, { 79169, 10, -4 }, { 85369, 10, -4 }, { 121569, 10, -4 }, { 113469, 10, -4 }, { 58285, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 18, 20, 21, 22, 24 }, aid2 { 20, 21, 22, 24, 25, 25 } } } } } }, 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 { 408, 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 4 }, { 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 3 }, { 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 '00000371E07B30000400000000000000000000000000000000003C40 00000000000000010000001E00100000000C28E19806320883C004008802215218008200002400 000888810804C808603280D5119C21086096008889871888808E80000000001000000000000000 200000000000000000'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 "ethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride" }, { 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 "4-[2-[[(2-methylphenyl)-oxomethyl]amino]ethylamino]-1-pipe ridinecarboxylic acid ethyl ester;hydrochloride" }, { 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 "ethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride" }, { 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 "ethyl 4-[2-[(2-methylbenzoyl)amino]ethylamino]piperidine-1-carboxylate;hydrochloride" }, { 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 "ethyl 4-[2-[(2-methylphenyl)carbonylamino]ethylamino]piperidine-1-carboxylate;hydro chloride" }, { 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 "4-[2-(o-toluoylamino)ethylamino]piperidine-1-carboxylic acid ethyl ester;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H27N3O3.ClH/c1-3-24-18(23)21-12-8-15(9-13-21)1 9-10-11-20-17(22)16-7-5-4-6-14(16)2;/h4-7,15,19H,3,8-13H2,1-2H3,(H,20,22);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XKJQVUIXSBOCPP-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "369.1819195" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H28ClN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "369.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)N1CCC(CC1)NCCNC(=O)C2=CC=CC=C2C.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)N1CCC(CC1)NCCNC(=O)C2=CC=CC=C2C.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 707, 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 "369.1819195" } }, 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 } } }