PC-Compounds ::= { { id { id cid 21200646 }, 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 }, element { cl, cl, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 35, 36, 36, 37, 37, 38, 38, 39, 39, 41, 41, 42, 42, 43, 43, 44, 44, 45 }, aid2 { 35, 40, 17, 23, 26, 37, 38, 29, 14, 15, 16, 11, 26, 58, 20, 22, 29, 26, 32, 33, 12, 13, 19, 14, 46, 47, 15, 48, 49, 50, 51, 52, 53, 18, 54, 55, 18, 20, 21, 56, 57, 24, 25, 59, 60, 27, 28, 23, 61, 62, 63, 64, 30, 65, 31, 66, 35, 67, 36, 68, 39, 34, 69, 34, 70, 37, 71, 72, 38, 73, 74, 75, 40, 40, 76, 77, 78, 79, 80, 41, 42, 43, 81, 44, 82, 45, 83, 45, 84, 85 }, order { 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, 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 17, above 3, top 18, bottom 20, below 21, 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 }, conformers { { x { { 2, 10, 0 }, { 2, 10, 0 }, { 64641, 10, -4 }, { 43301, 10, -4 }, { 33301, 10, -4 }, { 39641, 10, -4 }, { 63301, 10, -4 }, { 58301, 10, -4 }, { 54641, 10, -4 }, { 43301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 49641, 10, -4 }, { 45981, 10, -4 }, { 64641, 10, -4 }, { 69641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 48301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 49641, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 33301, 10, -4 }, { 48301, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 28301, 10, -4 }, { 43301, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 64641, 10, -4 }, { 49641, 10, -4 }, { 69641, 10, -4 }, { 54641, 10, -4 }, { 64641, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 58301, 10, -4 }, { 44892, 10, -4 }, { 44892, 10, -4 }, { 63564, 10, -4 }, { 70467, 10, -4 }, { 7439, 10, -3 }, { 7439, 10, -3 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 27475, 10, -4 }, { 34378, 10, -4 }, { 53051, 10, -4 }, { 53051, 10, -4 }, { 94651, 10, -4 }, { 3732, 10, -3 }, { 23552, 10, -4 }, { 23552, 10, -4 }, { 49127, 10, -4 }, { 42225, 10, -4 }, { 67741, 10, -4 }, { 43441, 10, -4 }, { 75841, 10, -4 }, { 51541, 10, -4 }, { 67741, 10, -4 } }, y { { -1384, 10, -3 }, { 616, 10, -3 }, { -1384, 10, -3 }, { 3116, 10, -3 }, { 65801, 10, -4 }, { -3982, 10, -3 }, { 1116, 10, -3 }, { 3982, 10, -3 }, { -3116, 10, -3 }, { 48481, 10, -4 }, { 3116, 10, -3 }, { 2616, 10, -3 }, { 2616, 10, -3 }, { 1616, 10, -3 }, { 1616, 10, -3 }, { 116, 10, -3 }, { -1384, 10, -3 }, { -384, 10, -3 }, { 3616, 10, -3 }, { -225, 10, -2 }, { -884, 10, -3 }, { -3116, 10, -3 }, { -225, 10, -2 }, { 4616, 10, -3 }, { 3116, 10, -3 }, { 3982, 10, -3 }, { -1384, 10, -3 }, { 116, 10, -3 }, { -3982, 10, -3 }, { 5116, 10, -3 }, { 3616, 10, -3 }, { 48481, 10, -4 }, { 57141, 10, -4 }, { 4616, 10, -3 }, { -884, 10, -3 }, { 616, 10, -3 }, { 57141, 10, -4 }, { 65801, 10, -4 }, { -48481, 10, -4 }, { 116, 10, -3 }, { -48481, 10, -4 }, { -57141, 10, -4 }, { -57141, 10, -4 }, { -65801, 10, -4 }, { -65801, 10, -4 }, { 25084, 10, -4 }, { 31986, 10, -4 }, { 31986, 10, -4 }, { 25084, 10, -4 }, { 10334, 10, -4 }, { 17237, 10, -4 }, { 17237, 10, -4 }, { 10334, 10, -4 }, { -4666, 10, -4 }, { 2237, 10, -4 }, { 1986, 10, -4 }, { -4916, 10, -4 }, { 4602, 10, -3 }, { -18515, 10, -4 }, { -26485, 10, -4 }, { -37266, 10, -4 }, { -33281, 10, -4 }, { -26485, 10, -4 }, { -18515, 10, -4 }, { 4926, 10, -3 }, { 2496, 10, -3 }, { -2004, 10, -3 }, { 426, 10, -3 }, { 5736, 10, -3 }, { 3306, 10, -3 }, { 4636, 10, -3 }, { 42375, 10, -4 }, { 53156, 10, -4 }, { 61126, 10, -4 }, { 4926, 10, -3 }, { 1236, 10, -3 }, { 61126, 10, -4 }, { 53156, 10, -4 }, { 67922, 10, -4 }, { 71907, 10, -4 }, { -43111, 10, -4 }, { -57141, 10, -4 }, { -57141, 10, -4 }, { -71171, 10, -4 }, { -71171, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 19, 19, 21, 21, 24, 25, 27, 28, 30, 31, 35, 36, 39, 39, 41, 42, 43, 44 }, aid2 { 18, 24, 25, 27, 28, 30, 31, 35, 36, 34, 34, 40, 40, 41, 42, 43, 44, 45, 45 } } } } } }, 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 5 }, { 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 1 }, { 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 F1020000000000015000001E02100000000CCEE19826310083C004008802215210008200002405 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" }, { 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" }, { 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" }, { 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" }, { 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" }, { 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" }, { 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/c36-30-12-11-29(25-31(30)37)35(26-4 1(21-24-45-35)32(42)27-7-3-1-4-8-27)15-18-39-16-13-34(14-17-39,28-9-5-2-6-10-2 8)38-33(43)40-19-22-44-23-20-40/h1-12,25H,13-24,26H2,(H,38,43)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LAZGVHSGPPDOQC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 48, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "650.2426612" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C35H40Cl2N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "651.6" }, { 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" }, { 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" }, { 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 { 744, 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 "650.2426612" } }, count { heavy-atom 45, 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 1, tautomers -1 } } }