PC-Compounds ::= { { id { id cid 10281897 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 36, 36, 37, 37, 38, 38, 39, 39, 40 }, aid2 { 32, 35, 22, 26, 18, 31, 10, 15, 16, 13, 14, 17, 18, 28, 65, 24, 27, 31, 11, 12, 18, 13, 41, 42, 14, 43, 44, 45, 46, 47, 48, 19, 49, 50, 20, 51, 52, 21, 53, 54, 23, 55, 56, 23, 57, 58, 22, 59, 60, 24, 25, 61, 62, 63, 64, 29, 30, 27, 66, 67, 68, 69, 70, 71, 72, 32, 73, 33, 74, 34, 35, 35, 75, 36, 37, 38, 76, 39, 77, 40, 78, 40, 79, 80 }, order { 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 22, above 3, top 21, bottom 24, below 25, 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 }, conformers { { x { { 109544, 10, -4 }, { 99544, 10, -4 }, { 88204, 10, -4 }, { 43116, 10, -4 }, { 53564, 10, -4 }, { 39696, 10, -4 }, { 59544, 10, -4 }, { 58204, 10, -4 }, { 70884, 10, -4 }, { 49544, 10, -4 }, { 44544, 10, -4 }, { 59544, 10, -4 }, { 49544, 10, -4 }, { 64544, 10, -4 }, { 36276, 10, -4 }, { 33268, 10, -4 }, { 64544, 10, -4 }, { 49544, 10, -4 }, { 26428, 10, -4 }, { 2342, 10, -3 }, { 74544, 10, -4 }, { 79544, 10, -4 }, { 2, 10, 0 }, { 70884, 10, -4 }, { 84544, 10, -4 }, { 88204, 10, -4 }, { 79544, 10, -4 }, { 58204, 10, -4 }, { 94544, 10, -4 }, { 79544, 10, -4 }, { 62224, 10, -4 }, { 99544, 10, -4 }, { 84544, 10, -4 }, { 62224, 10, -4 }, { 94544, 10, -4 }, { 70884, 10, -4 }, { 53564, 10, -4 }, { 70884, 10, -4 }, { 53564, 10, -4 }, { 62224, 10, -4 }, { 39795, 10, -4 }, { 39795, 10, -4 }, { 6537, 10, -3 }, { 58468, 10, -4 }, { 43718, 10, -4 }, { 50621, 10, -4 }, { 69294, 10, -4 }, { 69294, 10, -4 }, { 42382, 10, -4 }, { 36276, 10, -4 }, { 31148, 10, -4 }, { 38637, 10, -4 }, { 58718, 10, -4 }, { 65621, 10, -4 }, { 28548, 10, -4 }, { 21059, 10, -4 }, { 17314, 10, -4 }, { 23421, 10, -4 }, { 8037, 10, -3 }, { 73468, 10, -4 }, { 16015, 10, -4 }, { 14631, 10, -4 }, { 68764, 10, -4 }, { 64778, 10, -4 }, { 63574, 10, -4 }, { 90325, 10, -4 }, { 9431, 10, -3 }, { 75559, 10, -4 }, { 8353, 10, -3 }, { 64404, 10, -4 }, { 58204, 10, -4 }, { 52004, 10, -4 }, { 97644, 10, -4 }, { 73344, 10, -4 }, { 81444, 10, -4 }, { 76253, 10, -4 }, { 48194, 10, -4 }, { 76253, 10, -4 }, { 48194, 10, -4 }, { 62224, 10, -4 } }, y { { 125, 10, -2 }, { 2982, 10, -3 }, { -9821, 10, -4 }, { 47481, 10, -4 }, { -1982, 10, -3 }, { 31557, 10, -4 }, { 125, 10, -2 }, { 4482, 10, -3 }, { -1982, 10, -3 }, { 2982, 10, -3 }, { 2116, 10, -3 }, { 2982, 10, -3 }, { 125, 10, -2 }, { 2116, 10, -3 }, { 40954, 10, -4 }, { 23898, 10, -4 }, { 384, 10, -3 }, { 3982, 10, -3 }, { 4269, 10, -3 }, { 25633, 10, -4 }, { 384, 10, -3 }, { -4821, 10, -4 }, { 3503, 10, -3 }, { -9821, 10, -4 }, { 384, 10, -3 }, { -1982, 10, -3 }, { -2482, 10, -3 }, { 5482, 10, -3 }, { 384, 10, -3 }, { 125, 10, -2 }, { -2482, 10, -3 }, { 125, 10, -2 }, { 2116, 10, -3 }, { -3482, 10, -3 }, { 2116, 10, -3 }, { -3982, 10, -3 }, { -3982, 10, -3 }, { -4982, 10, -3 }, { -4982, 10, -3 }, { -5482, 10, -3 }, { 25146, 10, -4 }, { 17175, 10, -4 }, { 31941, 10, -4 }, { 35926, 10, -4 }, { 1038, 10, -3 }, { 6394, 10, -4 }, { 17175, 10, -4 }, { 25146, 10, -4 }, { 4203, 10, -3 }, { 47154, 10, -4 }, { 18071, 10, -4 }, { 20797, 10, -4 }, { 1719, 10, -4 }, { -2266, 10, -4 }, { 48516, 10, -4 }, { 4579, 10, -3 }, { 24556, 10, -4 }, { 19433, 10, -4 }, { 596, 10, -3 }, { 9946, 10, -4 }, { 39779, 10, -4 }, { 3193, 10, -3 }, { -3994, 10, -4 }, { -10897, 10, -4 }, { 4172, 10, -3 }, { -25647, 10, -4 }, { -18744, 10, -4 }, { -2957, 10, -3 }, { -2957, 10, -3 }, { 5482, 10, -3 }, { 6102, 10, -3 }, { 5482, 10, -3 }, { -153, 10, -3 }, { 125, 10, -2 }, { 2653, 10, -3 }, { -3672, 10, -3 }, { -3672, 10, -3 }, { -5292, 10, -3 }, { -5292, 10, -3 }, { -6102, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 22, 25, 25, 29, 30, 32, 33, 34, 34, 36, 37, 38, 39 }, aid2 { 21, 29, 30, 32, 33, 35, 35, 36, 37, 38, 39, 40, 40 } } } } } }, 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 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 '00000371F07BB0000600000000000000000000000000000000003C78 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" }, { 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" }, { 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" }, { 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" }, { 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" }, { 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" }, { 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/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)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RUJWQYSJGFFMCL-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 { 46, 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 "586.2477465" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H40Cl2N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "587.6" }, { 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" }, { 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" }, { 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 "586.2477465" } }, count { heavy-atom 40, 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 } } }