PC-Compounds ::= { { id { id cid 21200645 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90 }, element { cl, cl, cl, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 34, 35, 35, 35, 36, 37, 38, 38, 39, 39, 40, 40, 41, 41, 43, 43, 44, 44, 45, 45, 46, 46, 47 }, aid2 { 37, 42, 90, 19, 25, 28, 39, 40, 31, 88, 89, 16, 17, 18, 13, 28, 60, 22, 24, 31, 28, 34, 35, 14, 15, 21, 16, 48, 49, 17, 50, 51, 52, 53, 54, 55, 20, 56, 57, 20, 22, 23, 58, 59, 26, 27, 61, 62, 29, 30, 25, 63, 64, 65, 66, 32, 67, 33, 68, 37, 69, 38, 70, 41, 36, 71, 36, 72, 39, 73, 74, 40, 75, 76, 77, 42, 42, 78, 79, 80, 81, 82, 43, 44, 45, 83, 46, 84, 47, 85, 47, 86, 87 }, order { single, single, single, single, single, double, 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, 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, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 19, above 4, top 20, bottom 22, below 23, parity any, type tetrahedral } }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90 }, conformers { { x { { 3, 10, 0 }, { 3, 10, 0 }, { 0, 10, 0 }, { 74641, 10, -4 }, { 53301, 10, -4 }, { 43301, 10, -4 }, { 49641, 10, -4 }, { 130021, 10, -4 }, { 73301, 10, -4 }, { 68301, 10, -4 }, { 64641, 10, -4 }, { 53301, 10, -4 }, { 73301, 10, -4 }, { 81962, 10, -4 }, { 64641, 10, -4 }, { 81962, 10, -4 }, { 64641, 10, -4 }, { 73301, 10, -4 }, { 64641, 10, -4 }, { 64641, 10, -4 }, { 81962, 10, -4 }, { 59641, 10, -4 }, { 55981, 10, -4 }, { 74641, 10, -4 }, { 79641, 10, -4 }, { 81962, 10, -4 }, { 90622, 10, -4 }, { 58301, 10, -4 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 59641, 10, -4 }, { 90622, 10, -4 }, { 99282, 10, -4 }, { 43301, 10, -4 }, { 58301, 10, -4 }, { 99282, 10, -4 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 38301, 10, -4 }, { 53301, 10, -4 }, { 64641, 10, -4 }, { 3866, 10, -3 }, { 59641, 10, -4 }, { 74641, 10, -4 }, { 64641, 10, -4 }, { 79641, 10, -4 }, { 74641, 10, -4 }, { 88067, 10, -4 }, { 84082, 10, -4 }, { 6252, 10, -3 }, { 58535, 10, -4 }, { 84082, 10, -4 }, { 88067, 10, -4 }, { 58535, 10, -4 }, { 6252, 10, -3 }, { 75422, 10, -4 }, { 79407, 10, -4 }, { 6252, 10, -3 }, { 58535, 10, -4 }, { 68301, 10, -4 }, { 54892, 10, -4 }, { 54892, 10, -4 }, { 73564, 10, -4 }, { 80467, 10, -4 }, { 8439, 10, -3 }, { 8439, 10, -3 }, { 76592, 10, -4 }, { 90622, 10, -4 }, { 4732, 10, -3 }, { 6135, 10, -3 }, { 90622, 10, -4 }, { 104651, 10, -4 }, { 37475, 10, -4 }, { 44378, 10, -4 }, { 63051, 10, -4 }, { 63051, 10, -4 }, { 104651, 10, -4 }, { 4732, 10, -3 }, { 33552, 10, -4 }, { 33552, 10, -4 }, { 59127, 10, -4 }, { 52225, 10, -4 }, { 53441, 10, -4 }, { 77741, 10, -4 }, { 61541, 10, -4 }, { 85841, 10, -4 }, { 77741, 10, -4 }, { 13539, 10, -3 }, { 124651, 10, -4 }, { 1, 10, 0 } }, y { { 57331, 10, -4 }, { 77331, 10, -4 }, { 69039, 10, -4 }, { 57331, 10, -4 }, { 102331, 10, -4 }, { 136972, 10, -4 }, { 3135, 10, -3 }, { 69039, 10, -4 }, { 82331, 10, -4 }, { 110991, 10, -4 }, { 4001, 10, -3 }, { 119651, 10, -4 }, { 102331, 10, -4 }, { 97331, 10, -4 }, { 97331, 10, -4 }, { 87331, 10, -4 }, { 87331, 10, -4 }, { 72331, 10, -4 }, { 57331, 10, -4 }, { 67331, 10, -4 }, { 107331, 10, -4 }, { 48671, 10, -4 }, { 62331, 10, -4 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 117331, 10, -4 }, { 102331, 10, -4 }, { 110991, 10, -4 }, { 57331, 10, -4 }, { 72331, 10, -4 }, { 3135, 10, -3 }, { 122331, 10, -4 }, { 107331, 10, -4 }, { 119651, 10, -4 }, { 128312, 10, -4 }, { 117331, 10, -4 }, { 62331, 10, -4 }, { 77331, 10, -4 }, { 128312, 10, -4 }, { 136972, 10, -4 }, { 2269, 10, -3 }, { 72331, 10, -4 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 96254, 10, -4 }, { 103157, 10, -4 }, { 103157, 10, -4 }, { 96254, 10, -4 }, { 81505, 10, -4 }, { 88408, 10, -4 }, { 88408, 10, -4 }, { 81505, 10, -4 }, { 66505, 10, -4 }, { 73408, 10, -4 }, { 73157, 10, -4 }, { 66254, 10, -4 }, { 117191, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 33905, 10, -4 }, { 3789, 10, -3 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 120431, 10, -4 }, { 96131, 10, -4 }, { 51131, 10, -4 }, { 75431, 10, -4 }, { 128531, 10, -4 }, { 104231, 10, -4 }, { 117531, 10, -4 }, { 113546, 10, -4 }, { 124326, 10, -4 }, { 132297, 10, -4 }, { 120431, 10, -4 }, { 83531, 10, -4 }, { 132297, 10, -4 }, { 124326, 10, -4 }, { 139092, 10, -4 }, { 143078, 10, -4 }, { 1403, 10, -3 }, { 28059, 10, -4 }, { 0, 10, 0 }, { 1403, 10, -3 }, { 0, 10, 0 }, { 72139, 10, -4 }, { 72139, 10, -4 }, { 69039, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 19, 21, 21, 23, 23, 26, 27, 29, 30, 32, 33, 37, 38, 41, 41, 43, 44, 45, 46 }, aid2 { 20, 26, 27, 29, 30, 32, 33, 37, 38, 36, 36, 42, 42, 43, 44, 45, 46, 47, 47 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 979, 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 6 }, { 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 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 "2021.05.07" }, value binary '00000371F07FB8000600000000000000000000000000000000003C78 F1020000000000015000001E02100800000CCEE19826310083C004008802215210008200002405 00088A41080EC88A263281F7198731086ED60398A98798C8E08E84000020000000040800004000 000008000000000000'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 "N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]et hyl]-4-phenyl-4-piperidyl]morpholine-4-carboxamide;hydrate;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 "N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)-2-morpholinyl]et hyl]-4-phenyl-4-piperidinyl]-4-morpholinecarboxamide;hydrate;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 "N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin- 2-yl]ethyl]-4-phenylpiperidin-4-yl]morpholine-4-carboxamide;hydrate;hydrochlor ide" }, { 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 "N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]et hyl]-4-phenylpiperidin-4-yl]morpholine-4-carboxamide;hydrate;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 "N-[1-[2-[2-(3,4-dichlorophenyl)-4-(phenylcarbonyl)morpholi n-2-yl]ethyl]-4-phenyl-piperidin-4-yl]morpholine-4-carboxamide;hydrate;hydroch loride" }, { 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 "N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]et hyl]-4-phenyl-4-piperidyl]morpholine-4-carboxamide;hydrate;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/C35H40Cl2N4O4.ClH.H2O/c36-30-12-11-29(25-31(30)37 )35(26-41(21-24-45-35)32(42)27-7-3-1-4-8-27)15-18-39-16-13-34(14-17-39,28-9-5- 2-6-10-28)38-33(43)40-19-22-44-23-20-40;;/h1-12,25H,13-24,26H2,(H,38,43);1H;1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QPPKKYMRYFJIHM-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 "704.229904" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C35H43Cl3N4O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "706.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1(C2=CC=CC=C2)NC(=O)N3CCOCC3)CCC4(CN(CCO4)C(=O)C5= CC=CC=C5)C6=CC(=C(C=C6)Cl)Cl.O.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1(C2=CC=CC=C2)NC(=O)N3CCOCC3)CCC4(CN(CCO4)C(=O)C5= CC=CC=C5)C6=CC(=C(C=C6)Cl)Cl.O.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 { 754, 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 "704.229904" } }, count { heavy-atom 47, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }