PC-Compounds ::= { { id { id cid 21200557 }, 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 }, element { cl, cl, cl, o, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 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, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 33, 34, 35, 36, 36, 37, 37, 39, 39, 40, 40, 41, 41, 42, 42, 43 }, aid2 { 35, 38, 83, 16, 24, 27, 30, 81, 82, 14, 15, 17, 11, 27, 60, 21, 23, 30, 12, 13, 20, 14, 44, 45, 15, 46, 47, 48, 49, 50, 51, 18, 21, 22, 19, 52, 53, 19, 54, 55, 56, 57, 25, 26, 58, 59, 28, 29, 24, 61, 62, 63, 64, 31, 65, 32, 66, 33, 35, 67, 36, 68, 37, 34, 69, 34, 70, 71, 72, 73, 74, 38, 38, 75, 39, 40, 41, 76, 42, 77, 43, 78, 43, 79, 80 }, 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, 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, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 16, above 4, top 18, bottom 21, 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, 80, 81, 82, 83 }, conformers { { x { { 1362, 10, -2 }, { 1262, 10, -2 }, { 0, 10, 0 }, { 11486, 10, -3 }, { 562, 10, -2 }, { 80219, 10, -4 }, { 831, 10, -2 }, { 762, 10, -2 }, { 4754, 10, -3 }, { 9754, 10, -3 }, { 562, 10, -2 }, { 612, 10, -2 }, { 612, 10, -2 }, { 712, 10, -2 }, { 712, 10, -2 }, { 1062, 10, -2 }, { 862, 10, -2 }, { 1012, 10, -2 }, { 912, 10, -2 }, { 512, 10, -2 }, { 9754, 10, -3 }, { 1112, 10, -2 }, { 1062, 10, -2 }, { 11486, 10, -3 }, { 412, 10, -2 }, { 562, 10, -2 }, { 4754, 10, -3 }, { 1212, 10, -2 }, { 1062, 10, -2 }, { 88879, 10, -4 }, { 362, 10, -2 }, { 512, 10, -2 }, { 38879, 10, -4 }, { 412, 10, -2 }, { 1262, 10, -2 }, { 1112, 10, -2 }, { 88879, 10, -4 }, { 1212, 10, -2 }, { 9754, 10, -3 }, { 80219, 10, -4 }, { 9754, 10, -3 }, { 80219, 10, -4 }, { 88879, 10, -4 }, { 62277, 10, -4 }, { 55374, 10, -4 }, { 55374, 10, -4 }, { 62277, 10, -4 }, { 77026, 10, -4 }, { 70123, 10, -4 }, { 70123, 10, -4 }, { 77026, 10, -4 }, { 92026, 10, -4 }, { 85123, 10, -4 }, { 107026, 10, -4 }, { 100123, 10, -4 }, { 85374, 10, -4 }, { 92277, 10, -4 }, { 95419, 10, -4 }, { 91434, 10, -4 }, { 4134, 10, -3 }, { 102215, 10, -4 }, { 110185, 10, -4 }, { 116981, 10, -4 }, { 120966, 10, -4 }, { 381, 10, -2 }, { 624, 10, -2 }, { 1243, 10, -2 }, { 1, 10, 1 }, { 3, 10, 0 }, { 543, 10, -2 }, { 35779, 10, -4 }, { 3351, 10, -3 }, { 41979, 10, -4 }, { 381, 10, -2 }, { 1081, 10, -2 }, { 102909, 10, -4 }, { 7485, 10, -3 }, { 102909, 10, -4 }, { 7485, 10, -3 }, { 88879, 10, -4 }, { 88469, 10, -4 }, { 77731, 10, -4 }, { 1, 10, 0 } }, y { { 7352, 10, -3 }, { 90841, 10, -4 }, { 62435, 10, -4 }, { 512, 10, -2 }, { 5352, 10, -3 }, { 412, 10, -2 }, { 124871, 10, -4 }, { 7352, 10, -3 }, { 6852, 10, -3 }, { 412, 10, -2 }, { 7352, 10, -3 }, { 82181, 10, -4 }, { 6486, 10, -3 }, { 82181, 10, -4 }, { 6486, 10, -3 }, { 562, 10, -2 }, { 7352, 10, -3 }, { 6486, 10, -3 }, { 6486, 10, -3 }, { 82181, 10, -4 }, { 512, 10, -2 }, { 6486, 10, -3 }, { 362, 10, -2 }, { 412, 10, -2 }, { 82182, 10, -4 }, { 90841, 10, -4 }, { 5852, 10, -3 }, { 6486, 10, -3 }, { 7352, 10, -3 }, { 362, 10, -2 }, { 90841, 10, -4 }, { 99501, 10, -4 }, { 5352, 10, -3 }, { 99501, 10, -4 }, { 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 }, { 88287, 10, -4 }, { 84301, 10, -4 }, { 6274, 10, -3 }, { 58754, 10, -4 }, { 84301, 10, -4 }, { 88287, 10, -4 }, { 58754, 10, -4 }, { 6274, 10, -3 }, { 75641, 10, -4 }, { 79626, 10, -4 }, { 66981, 10, -4 }, { 70966, 10, -4 }, { 6274, 10, -3 }, { 58754, 10, -4 }, { 57026, 10, -4 }, { 50123, 10, -4 }, { 6852, 10, -3 }, { 3145, 10, -3 }, { 3145, 10, -3 }, { 35374, 10, -4 }, { 42277, 10, -4 }, { 76812, 10, -4 }, { 90841, 10, -4 }, { 59491, 10, -4 }, { 7352, 10, -3 }, { 90841, 10, -4 }, { 104871, 10, -4 }, { 5889, 10, -3 }, { 5042, 10, -3 }, { 48151, 10, -4 }, { 104871, 10, -4 }, { 8755, 10, -3 }, { 243, 10, -2 }, { 243, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 127971, 10, -4 }, { 127971, 10, -4 }, { 62435, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 20, 20, 22, 22, 25, 26, 28, 29, 31, 32, 35, 36, 37, 37, 39, 40, 41, 42 }, aid2 { 18, 25, 26, 28, 29, 31, 32, 35, 36, 34, 34, 38, 38, 39, 40, 41, 42, 43, 43 } } } } } }, 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 { 87, 10, 1 } }, { 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 8 }, { 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 '00000371F07F38000600000000000000000000000000000000003C78 C1020000000000015000001E02100800000CCEE19826320083C004008802215210008200002405 00088A41080EC80A263281F71987310864D60198A987B8C8E08E84000020000000040800004000 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-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]pr opyl]-4-phenyl-4-piperidyl]acetamide;hydrate;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-[4-benzoyl-2-(3,4-dichlorophenyl)-2-morpholinyl]pr opyl]-4-phenyl-4-piperidinyl]acetamide;hydrate;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-benzoyl-2-(3,4-dichlorophenyl)morpholin- 2-yl]propyl]-4-phenylpiperidin-4-yl]acetamide;hydrate;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-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]pr opyl]-4-phenylpiperidin-4-yl]acetamide;hydrate;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-[2-(3,4-dichlorophenyl)-4-(phenylcarbonyl)morpholi n-2-yl]propyl]-4-phenyl-piperidin-4-yl]ethanamide;hydrate;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-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]pr opyl]-4-phenyl-4-piperidyl]acetamide;hydrate;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.H2O/c1-25(39)36-32(27-11-6-3-7- 12-27)16-19-37(20-17-32)18-8-15-33(28-13-14-29(34)30(35)23-28)24-38(21-22-41-3 3)31(40)26-9-4-2-5-10-26;;/h2-7,9-14,23H,8,15-22,24H2,1H3,(H,36,39);1H;1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LJPHUEMEYXBCMD-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 "647.208440" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C33H40Cl3N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "649.0" }, { 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)CCCC2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=C( C=C4)Cl)Cl)C5=CC=CC=C5.O.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)CCCC2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=C( C=C4)Cl)Cl)C5=CC=CC=C5.O.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 { 629, 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 "647.208440" } }, count { heavy-atom 43, 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 } } }