PC-Compounds ::= { { id { id cid 69250750 }, 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 }, element { cl, cl, cl, cl, 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, 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, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 34, 35, 35, 36, 36, 38, 38, 39, 39, 40, 40, 41, 41, 42 }, aid2 { 34, 37, 83, 84, 24, 28, 20, 33, 12, 17, 18, 15, 16, 19, 20, 30, 67, 26, 29, 33, 13, 14, 20, 15, 43, 44, 16, 45, 46, 47, 48, 49, 50, 21, 51, 52, 22, 53, 54, 23, 55, 56, 25, 57, 58, 25, 59, 60, 24, 61, 62, 26, 27, 63, 64, 65, 66, 31, 32, 29, 68, 69, 70, 71, 72, 73, 74, 34, 75, 35, 76, 36, 37, 37, 77, 38, 39, 40, 78, 41, 79, 42, 80, 42, 81, 82 }, order { 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, 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, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 24, above 5, top 23, bottom 26, below 27, 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 }, conformers { { x { { 94914, 10, -4 }, { 84914, 10, -4 }, { 114914, 10, -4 }, { 114914, 10, -4 }, { 73574, 10, -4 }, { 28486, 10, -4 }, { 38933, 10, -4 }, { 25066, 10, -4 }, { 44914, 10, -4 }, { 43574, 10, -4 }, { 56253, 10, -4 }, { 34914, 10, -4 }, { 44914, 10, -4 }, { 29914, 10, -4 }, { 49914, 10, -4 }, { 34914, 10, -4 }, { 21645, 10, -4 }, { 18637, 10, -4 }, { 49914, 10, -4 }, { 34914, 10, -4 }, { 11797, 10, -4 }, { 879, 10, -3 }, { 59914, 10, -4 }, { 64914, 10, -4 }, { 5369, 10, -4 }, { 56253, 10, -4 }, { 69914, 10, -4 }, { 73574, 10, -4 }, { 64914, 10, -4 }, { 43574, 10, -4 }, { 79914, 10, -4 }, { 64914, 10, -4 }, { 47593, 10, -4 }, { 84914, 10, -4 }, { 69914, 10, -4 }, { 47593, 10, -4 }, { 79914, 10, -4 }, { 56253, 10, -4 }, { 38933, 10, -4 }, { 56253, 10, -4 }, { 38933, 10, -4 }, { 47593, 10, -4 }, { 5074, 10, -3 }, { 43837, 10, -4 }, { 25164, 10, -4 }, { 25164, 10, -4 }, { 54663, 10, -4 }, { 54663, 10, -4 }, { 29088, 10, -4 }, { 3599, 10, -3 }, { 27751, 10, -4 }, { 21645, 10, -4 }, { 16517, 10, -4 }, { 24007, 10, -4 }, { 44088, 10, -4 }, { 5099, 10, -3 }, { 13918, 10, -4 }, { 6428, 10, -4 }, { 2684, 10, -4 }, { 879, 10, -3 }, { 6574, 10, -3 }, { 58837, 10, -4 }, { 1384, 10, -4 }, { 0, 10, 0 }, { 54133, 10, -4 }, { 50148, 10, -4 }, { 48943, 10, -4 }, { 75694, 10, -4 }, { 7968, 10, -3 }, { 60928, 10, -4 }, { 68899, 10, -4 }, { 49774, 10, -4 }, { 43574, 10, -4 }, { 37374, 10, -4 }, { 83014, 10, -4 }, { 58714, 10, -4 }, { 66814, 10, -4 }, { 61623, 10, -4 }, { 33564, 10, -4 }, { 61623, 10, -4 }, { 33564, 10, -4 }, { 47593, 10, -4 }, { 124914, 10, -4 }, { 124914, 10, -4 } }, y { { 7352, 10, -3 }, { 90841, 10, -4 }, { 7102, 10, -3 }, { 4602, 10, -3 }, { 512, 10, -2 }, { 108501, 10, -4 }, { 412, 10, -2 }, { 92578, 10, -4 }, { 7352, 10, -3 }, { 105841, 10, -4 }, { 412, 10, -2 }, { 90841, 10, -4 }, { 90841, 10, -4 }, { 82181, 10, -4 }, { 82181, 10, -4 }, { 7352, 10, -3 }, { 101974, 10, -4 }, { 84918, 10, -4 }, { 6486, 10, -3 }, { 100841, 10, -4 }, { 103711, 10, -4 }, { 86654, 10, -4 }, { 6486, 10, -3 }, { 562, 10, -2 }, { 9605, 10, -3 }, { 512, 10, -2 }, { 6486, 10, -3 }, { 412, 10, -2 }, { 362, 10, -2 }, { 115841, 10, -4 }, { 6486, 10, -3 }, { 7352, 10, -3 }, { 362, 10, -2 }, { 7352, 10, -3 }, { 82181, 10, -4 }, { 262, 10, -2 }, { 82181, 10, -4 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 92962, 10, -4 }, { 96947, 10, -4 }, { 86166, 10, -4 }, { 78196, 10, -4 }, { 78196, 10, -4 }, { 86166, 10, -4 }, { 714, 10, -2 }, { 67415, 10, -4 }, { 103051, 10, -4 }, { 108174, 10, -4 }, { 79092, 10, -4 }, { 81818, 10, -4 }, { 6274, 10, -3 }, { 58754, 10, -4 }, { 109537, 10, -4 }, { 106811, 10, -4 }, { 85577, 10, -4 }, { 80453, 10, -4 }, { 66981, 10, -4 }, { 70966, 10, -4 }, { 1008, 10, -2 }, { 9295, 10, -3 }, { 57026, 10, -4 }, { 50123, 10, -4 }, { 102741, 10, -4 }, { 35374, 10, -4 }, { 42277, 10, -4 }, { 3145, 10, -3 }, { 3145, 10, -3 }, { 115841, 10, -4 }, { 122041, 10, -4 }, { 115841, 10, -4 }, { 59491, 10, -4 }, { 7352, 10, -3 }, { 8755, 10, -3 }, { 243, 10, -2 }, { 243, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 7102, 10, -3 }, { 4602, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 24, 27, 27, 31, 32, 34, 35, 36, 36, 38, 39, 40, 41 }, aid2 { 23, 31, 32, 34, 35, 37, 37, 38, 39, 40, 41, 42, 42 } } } } } }, 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 { 858, 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 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 '00000371F07BB0000700000000000000000000000000000000003C78 B1020000000000014000001E02100000000CCEE19826320083C004008802215210008200002405 00088AC1880EC80A663281F73997310866C60198A9879CC8E08E84000020000000040800004000 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 "1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl ]-N-methyl-4-(1-piperidyl)piperidine-4-carboxamide;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 "1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)-2-morpholinyl]ethyl ]-N-methyl-4-(1-piperidinyl)-4-piperidinecarboxamide;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 "1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl ]-N-methyl-4-piperidin-1-ylpiperidine-4-carboxamide;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 "1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl ]-N-methyl-4-piperidin-1-ylpiperidine-4-carboxamide;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 "1-[2-[2-(3,4-dichlorophenyl)-4-(phenylcarbonyl)morpholin-2 -yl]ethyl]-N-methyl-4-piperidin-1-yl-piperidine-4-carboxamide;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 "1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl ]-N-methyl-4-piperidino-isonipecotamide;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/C31H40Cl2N4O3.2ClH/c1-34-29(39)30(37-15-6-3-7-16- 37)12-17-35(18-13-30)19-14-31(25-10-11-26(32)27(33)22-25)23-36(20-21-40-31)28( 38)24-8-4-2-5-9-24;;/h2,4-5,8-11,22H,3,6-7,12-21,23H2,1H3,(H,34,39);2*1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SQYNWXBUBWTGCY-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 "660.198152" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H42Cl4N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "660.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CNC(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=C(C =C4)Cl)Cl)N5CCCCC5.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 "CNC(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=C(C =C4)Cl)Cl)N5CCCCC5.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 { 651, 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 "658.201102" } }, count { heavy-atom 42, 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 } } }