PC-Compounds ::= { { id { id cid 44528702 }, 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 }, element { cl, cl, o, o, o, 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, 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, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 38 }, aid2 { 36, 39, 9, 25, 23, 24, 13, 14, 15, 16, 19, 23, 10, 11, 18, 24, 12, 16, 22, 13, 40, 41, 14, 42, 43, 15, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 20, 21, 23, 54, 29, 30, 25, 55, 56, 26, 57, 58, 27, 59, 60, 32, 33, 31, 61, 62, 28, 63, 64, 28, 65, 66, 67, 68, 34, 69, 35, 70, 71, 72, 73, 36, 74, 37, 75, 38, 76, 38, 77, 39, 39, 78, 79 }, 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, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 12, bottom 16, below 22, 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 }, conformers { { x { { 109544, 10, -4 }, { 99544, 10, -4 }, { 88204, 10, -4 }, { 53564, 10, -4 }, { 43116, 10, -4 }, { 59544, 10, -4 }, { 70884, 10, -4 }, { 49544, 10, -4 }, { 79544, 10, -4 }, { 59544, 10, -4 }, { 44544, 10, -4 }, { 74544, 10, -4 }, { 64544, 10, -4 }, { 49544, 10, -4 }, { 64544, 10, -4 }, { 70884, 10, -4 }, { 62224, 10, -4 }, { 39696, 10, -4 }, { 79544, 10, -4 }, { 53564, 10, -4 }, { 70884, 10, -4 }, { 84544, 10, -4 }, { 62224, 10, -4 }, { 49544, 10, -4 }, { 88204, 10, -4 }, { 53564, 10, -4 }, { 70884, 10, -4 }, { 62224, 10, -4 }, { 33268, 10, -4 }, { 36276, 10, -4 }, { 58204, 10, -4 }, { 94544, 10, -4 }, { 79544, 10, -4 }, { 2342, 10, -3 }, { 26428, 10, -4 }, { 99544, 10, -4 }, { 84544, 10, -4 }, { 2, 10, 0 }, { 94544, 10, -4 }, { 6537, 10, -3 }, { 58468, 10, -4 }, { 39795, 10, -4 }, { 39795, 10, -4 }, { 8037, 10, -3 }, { 73468, 10, -4 }, { 69294, 10, -4 }, { 69294, 10, -4 }, { 43718, 10, -4 }, { 50621, 10, -4 }, { 58718, 10, -4 }, { 65621, 10, -4 }, { 68764, 10, -4 }, { 64778, 10, -4 }, { 67593, 10, -4 }, { 75559, 10, -4 }, { 8353, 10, -3 }, { 51443, 10, -4 }, { 47458, 10, -4 }, { 7699, 10, -3 }, { 73004, 10, -4 }, { 90325, 10, -4 }, { 9431, 10, -3 }, { 47458, 10, -4 }, { 51443, 10, -4 }, { 73004, 10, -4 }, { 7699, 10, -3 }, { 58238, 10, -4 }, { 66209, 10, -4 }, { 35388, 10, -4 }, { 40261, 10, -4 }, { 61304, 10, -4 }, { 63574, 10, -4 }, { 55104, 10, -4 }, { 97644, 10, -4 }, { 73344, 10, -4 }, { 19435, 10, -4 }, { 24307, 10, -4 }, { 81444, 10, -4 }, { 13894, 10, -4 } }, y { { 1617, 10, -3 }, { 3349, 10, -3 }, { -6151, 10, -4 }, { -16151, 10, -4 }, { 51151, 10, -4 }, { 1617, 10, -3 }, { -16151, 10, -4 }, { 3349, 10, -3 }, { -1151, 10, -4 }, { 3349, 10, -3 }, { 2483, 10, -3 }, { 751, 10, -3 }, { 2483, 10, -3 }, { 1617, 10, -3 }, { 751, 10, -3 }, { -6151, 10, -4 }, { -31151, 10, -4 }, { 35227, 10, -4 }, { -21151, 10, -4 }, { -36151, 10, -4 }, { -36151, 10, -4 }, { 751, 10, -3 }, { -21151, 10, -4 }, { 4349, 10, -3 }, { -16151, 10, -4 }, { -46151, 10, -4 }, { -46151, 10, -4 }, { -51151, 10, -4 }, { 27567, 10, -4 }, { 44624, 10, -4 }, { 4849, 10, -3 }, { 751, 10, -3 }, { 1617, 10, -3 }, { 29303, 10, -4 }, { 4636, 10, -3 }, { 1617, 10, -3 }, { 2483, 10, -3 }, { 387, 10, -2 }, { 2483, 10, -3 }, { 35611, 10, -4 }, { 39596, 10, -4 }, { 28815, 10, -4 }, { 20845, 10, -4 }, { 963, 10, -3 }, { 13615, 10, -4 }, { 20845, 10, -4 }, { 28815, 10, -4 }, { 14049, 10, -4 }, { 10064, 10, -4 }, { 5389, 10, -4 }, { 1404, 10, -4 }, { -325, 10, -4 }, { -7227, 10, -4 }, { -28051, 10, -4 }, { -259, 10, -2 }, { -259, 10, -2 }, { -30325, 10, -4 }, { -37227, 10, -4 }, { -37227, 10, -4 }, { -30325, 10, -4 }, { -21977, 10, -4 }, { -15074, 10, -4 }, { -45074, 10, -4 }, { -51977, 10, -4 }, { -51977, 10, -4 }, { -45074, 10, -4 }, { -559, 10, -2 }, { -559, 10, -2 }, { 21741, 10, -4 }, { 49373, 10, -4 }, { 43121, 10, -4 }, { 5159, 10, -3 }, { 5386, 10, -3 }, { 214, 10, -3 }, { 1617, 10, -3 }, { 24553, 10, -4 }, { 52186, 10, -4 }, { 30199, 10, -4 }, { 39776, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 18, 18, 22, 22, 29, 30, 32, 33, 34, 35, 36, 37 }, aid2 { 12, 29, 30, 32, 33, 34, 35, 36, 37, 38, 38, 39, 39 } } } } } }, 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 { 835, 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 0 }, { 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 '00000371F07F30000600000000000000000000000000000000003C78 C1020000000000014000001E02000000000F46E198263200830004008802A15210000200002005 00088A41080A880A263281B71987300026C60198A8079CC8E08F84000020000000040800004000 000008000000000000'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 "1-[1-[2-[4-(cyclohexanecarbonyl)-2-(3,4-dichlorophenyl)mor pholin-2-yl]ethyl]-4-phenyl-4-piperidyl]ethanone" }, { 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 "1-[1-[2-[4-[cyclohexyl(oxo)methyl]-2-(3,4-dichlorophenyl)- 2-morpholinyl]ethyl]-4-phenyl-4-piperidinyl]ethanone" }, { 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 "1-[1-[2-[4-(cyclohexanecarbonyl)-2-(3,4-dichlorophenyl)mor pholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]ethanone" }, { 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 "1-[1-[2-[4-(cyclohexanecarbonyl)-2-(3,4-dichlorophenyl)mor pholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]ethanone" }, { 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 "1-[1-[2-[4-cyclohexylcarbonyl-2-(3,4-dichlorophenyl)morpho lin-2-yl]ethyl]-4-phenyl-piperidin-4-yl]ethanone" }, { 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 "1-[1-[2-[4-(cyclohexanecarbonyl)-2-(3,4-dichlorophenyl)mor pholin-2-yl]ethyl]-4-phenyl-4-piperidyl]ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C32H40Cl2N2O3/c1-24(37)31(26-10-6-3-7-11-26)14-17 -35(18-15-31)19-16-32(27-12-13-28(33)29(34)22-27)23-36(20-21-39-32)30(38)25-8- 4-2-5-9-25/h3,6-7,10-13,22,25H,2,4-5,8-9,14-21,23H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RIFCSFHNGLZPOL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 61, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "570.2415985" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C32H40Cl2N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "571.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3CCCCC3)C4=CC(=C(C=C4) Cl)Cl)C5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3CCCCC3)C4=CC(=C(C=C4) Cl)Cl)C5=CC=CC=C5" }, { 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 { 498, 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 "570.2415985" } }, count { heavy-atom 39, 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 2 } } }