PC-Compounds ::= { { id { id cid 67566195 }, 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, cl, o, o, o, 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, 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, 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, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 40, 40, 41, 41, 42 }, aid2 { 37, 39, 80, 19, 23, 22, 24, 13, 14, 15, 10, 22, 53, 24, 25, 28, 11, 12, 16, 13, 43, 44, 14, 45, 46, 47, 48, 49, 50, 17, 51, 52, 20, 21, 18, 54, 55, 19, 56, 57, 24, 58, 26, 59, 27, 60, 30, 25, 29, 61, 62, 63, 31, 64, 31, 65, 32, 66, 67, 33, 34, 68, 69, 70, 71, 35, 36, 37, 72, 38, 73, 40, 74, 41, 75, 39, 39, 76, 42, 77, 42, 78, 79 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 19, above 4, top 18, bottom 24, below 58, parity any, type tetrahedral }, tetrahedral { center 23, above 4, top 25, bottom 29, below 61, 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 { { 130632, 10, -4 }, { 130632, 10, -4 }, { 0, 10, 0 }, { 87331, 10, -4 }, { 8135, 10, -3 }, { 7001, 10, -3 }, { 6135, 10, -3 }, { 6635, 10, -3 }, { 87331, 10, -4 }, { 6135, 10, -3 }, { 7001, 10, -3 }, { 5269, 10, -3 }, { 7001, 10, -3 }, { 5269, 10, -3 }, { 6135, 10, -3 }, { 5269, 10, -3 }, { 7001, 10, -3 }, { 7001, 10, -3 }, { 78671, 10, -4 }, { 4403, 10, -3 }, { 5269, 10, -3 }, { 7635, 10, -3 }, { 95991, 10, -4 }, { 78671, 10, -4 }, { 95991, 10, -4 }, { 35369, 10, -4 }, { 4403, 10, -3 }, { 87331, 10, -4 }, { 104651, 10, -4 }, { 8135, 10, -3 }, { 35369, 10, -4 }, { 95991, 10, -4 }, { 113312, 10, -4 }, { 104651, 10, -4 }, { 104651, 10, -4 }, { 95991, 10, -4 }, { 121972, 10, -4 }, { 113312, 10, -4 }, { 121972, 10, -4 }, { 113312, 10, -4 }, { 104651, 10, -4 }, { 113312, 10, -4 }, { 76116, 10, -4 }, { 72131, 10, -4 }, { 50569, 10, -4 }, { 46584, 10, -4 }, { 72131, 10, -4 }, { 76116, 10, -4 }, { 46584, 10, -4 }, { 50569, 10, -4 }, { 55244, 10, -4 }, { 5923, 10, -3 }, { 6635, 10, -3 }, { 76116, 10, -4 }, { 72131, 10, -4 }, { 63905, 10, -4 }, { 6789, 10, -3 }, { 78671, 10, -4 }, { 4403, 10, -3 }, { 58059, 10, -4 }, { 95991, 10, -4 }, { 98112, 10, -4 }, { 102097, 10, -4 }, { 3, 10, 0 }, { 4403, 10, -3 }, { 81225, 10, -4 }, { 8521, 10, -3 }, { 8672, 10, -3 }, { 8445, 10, -3 }, { 75981, 10, -4 }, { 3, 10, 0 }, { 113312, 10, -4 }, { 99282, 10, -4 }, { 104651, 10, -4 }, { 90622, 10, -4 }, { 113312, 10, -4 }, { 118681, 10, -4 }, { 104651, 10, -4 }, { 118681, 10, -4 }, { 1, 10, 0 } }, y { { 512, 10, -2 }, { 712, 10, -2 }, { 612, 10, -2 }, { 562, 10, -2 }, { 1012, 10, -2 }, { 362, 10, -2 }, { 812, 10, -2 }, { 10986, 10, -3 }, { 362, 10, -2 }, { 1012, 10, -2 }, { 962, 10, -2 }, { 962, 10, -2 }, { 862, 10, -2 }, { 862, 10, -2 }, { 712, 10, -2 }, { 1062, 10, -2 }, { 662, 10, -2 }, { 562, 10, -2 }, { 512, 10, -2 }, { 1012, 10, -2 }, { 1162, 10, -2 }, { 10986, 10, -3 }, { 512, 10, -2 }, { 412, 10, -2 }, { 412, 10, -2 }, { 1062, 10, -2 }, { 1212, 10, -2 }, { 262, 10, -2 }, { 562, 10, -2 }, { 118521, 10, -4 }, { 1162, 10, -2 }, { 212, 10, -2 }, { 512, 10, -2 }, { 662, 10, -2 }, { 262, 10, -2 }, { 112, 10, -2 }, { 562, 10, -2 }, { 712, 10, -2 }, { 662, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 112, 10, -2 }, { 95123, 10, -4 }, { 102026, 10, -4 }, { 102026, 10, -4 }, { 95123, 10, -4 }, { 80374, 10, -4 }, { 87277, 10, -4 }, { 87277, 10, -4 }, { 80374, 10, -4 }, { 72277, 10, -4 }, { 65374, 10, -4 }, { 11606, 10, -3 }, { 65123, 10, -4 }, { 72026, 10, -4 }, { 57277, 10, -4 }, { 50374, 10, -4 }, { 574, 10, -2 }, { 95, 10, -1 }, { 1193, 10, -2 }, { 574, 10, -2 }, { 35374, 10, -4 }, { 42277, 10, -4 }, { 1031, 10, -2 }, { 1274, 10, -2 }, { 27277, 10, -4 }, { 20374, 10, -4 }, { 115421, 10, -4 }, { 12389, 10, -3 }, { 121621, 10, -4 }, { 1193, 10, -2 }, { 45, 10, -1 }, { 693, 10, -2 }, { 324, 10, -2 }, { 81, 10, -2 }, { 774, 10, -2 }, { 243, 10, -2 }, { 0, 10, 0 }, { 81, 10, -2 }, { 612, 10, -2 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 19, 20, 21, 23, 26, 27, 29, 29, 32, 32, 33, 34, 35, 36, 37, 38, 40, 41 }, aid2 { 20, 21, 18, 26, 27, 29, 31, 31, 33, 34, 35, 36, 37, 38, 40, 41, 39, 39, 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 { 855, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { 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 9 }, { 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 '00000371F07F30000600000000000000000000000000000000003C78 C1020000000000015000001E02100000000C9EE19826320083C004008802215210028200002005 00088A41480E880A263281F31D87300864D60198A807B8C1E00E84000020000000040800004000 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-[3-[4-benzyl-6-(3,4-dichlorophenyl)-3-oxo-morpholin-2 -yl]propyl]-4-phenyl-4-piperidyl]acetamide;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-[3-[6-(3,4-dichlorophenyl)-3-oxo-4-(phenylmethyl)-2-m orpholinyl]propyl]-4-phenyl-4-piperidinyl]acetamide;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-[3-[4-benzyl-6-(3,4-dichlorophenyl)-3-oxomorph olin-2-yl]propyl]-4-phenylpiperidin-4-yl]acetamide;hydrochloride" }, { 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-[3-[4-benzyl-6-(3,4-dichlorophenyl)-3-oxomorpholin-2- yl]propyl]-4-phenylpiperidin-4-yl]acetamide;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-[3-[6-(3,4-dichlorophenyl)-3-oxidanylidene-4-(phenylm ethyl)morpholin-2-yl]propyl]-4-phenyl-piperidin-4-yl]ethanamide;hydrochloride" }, { 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-[3-[4-benzyl-6-(3,4-dichlorophenyl)-3-keto-morpholin- 2-yl]propyl]-4-phenyl-4-piperidyl]acetamide;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/C33H37Cl2N3O3.ClH/c1-24(39)36-33(27-11-6-3-7-12-2 7)16-19-37(20-17-33)18-8-13-30-32(40)38(22-25-9-4-2-5-10-25)23-31(41-30)26-14- 15-28(34)29(35)21-26;/h2-7,9-12,14-15,21,30-31H,8,13,16-20,22-23H2,1H3,(H,36,3 9);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FGPJGQWTRCJBKL-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 "629.197875" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C33H38Cl3N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "631.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1(CCN(CC1)CCCC2C(=O)N(CC(O2)C3=CC(=C(C=C3)Cl)Cl)CC 4=CC=CC=C4)C5=CC=CC=C5.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1(CCN(CC1)CCCC2C(=O)N(CC(O2)C3=CC(=C(C=C3)Cl)Cl)CC 4=CC=CC=C4)C5=CC=CC=C5.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 { 619, 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 "629.197875" } }, count { heavy-atom 42, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }