PC-Compounds ::= { { id { id cid 70186290 }, 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, cl, o, 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, 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, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 36, 37, 39, 39, 40, 40, 41, 41, 42, 42, 43 }, aid2 { 33, 38, 79, 13, 24, 20, 29, 30, 77, 78, 16, 17, 20, 19, 23, 29, 12, 30, 56, 14, 18, 21, 15, 19, 22, 16, 44, 45, 17, 46, 47, 48, 49, 50, 51, 20, 52, 53, 54, 55, 25, 26, 27, 28, 24, 57, 58, 59, 60, 31, 61, 32, 62, 33, 63, 34, 64, 35, 36, 37, 65, 37, 66, 38, 38, 67, 39, 40, 68, 69, 70, 71, 41, 72, 42, 73, 43, 74, 43, 75, 76 }, order { single, single, single, single, single, double, 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, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 11, top 14, bottom 18, below 21, parity any, type tetrahedral }, tetrahedral { center 13, above 4, top 15, bottom 19, 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 { { 98671, 10, -4 }, { 98671, 10, -4 }, { 0, 10, 0 }, { 5403, 10, -3 }, { 38049, 10, -4 }, { 7903, 10, -3 }, { 35369, 10, -4 }, { 12404, 10, -3 }, { 55369, 10, -4 }, { 6403, 10, -3 }, { 50369, 10, -4 }, { 55369, 10, -4 }, { 6403, 10, -3 }, { 6403, 10, -3 }, { 6403, 10, -3 }, { 6403, 10, -3 }, { 55369, 10, -4 }, { 46709, 10, -4 }, { 6903, 10, -3 }, { 46709, 10, -4 }, { 6303, 10, -3 }, { 7269, 10, -3 }, { 5403, 10, -3 }, { 4903, 10, -3 }, { 61293, 10, -4 }, { 72427, 10, -4 }, { 8135, 10, -3 }, { 7269, 10, -3 }, { 6903, 10, -3 }, { 40369, 10, -4 }, { 68954, 10, -4 }, { 80087, 10, -4 }, { 9001, 10, -3 }, { 8135, 10, -3 }, { 6403, 10, -3 }, { 35369, 10, -4 }, { 78351, 10, -4 }, { 9001, 10, -3 }, { 6903, 10, -3 }, { 5403, 10, -3 }, { 6403, 10, -3 }, { 4903, 10, -3 }, { 5403, 10, -3 }, { 70135, 10, -4 }, { 6615, 10, -3 }, { 70135, 10, -4 }, { 6615, 10, -3 }, { 6615, 10, -3 }, { 70135, 10, -4 }, { 49264, 10, -4 }, { 53249, 10, -4 }, { 44589, 10, -4 }, { 40603, 10, -4 }, { 73779, 10, -4 }, { 73779, 10, -4 }, { 51446, 10, -4 }, { 48204, 10, -4 }, { 55106, 10, -4 }, { 4428, 10, -3 }, { 4428, 10, -3 }, { 55467, 10, -4 }, { 73503, 10, -4 }, { 8135, 10, -3 }, { 6732, 10, -3 }, { 67877, 10, -4 }, { 85913, 10, -4 }, { 8135, 10, -3 }, { 40739, 10, -4 }, { 32269, 10, -4 }, { 3, 10, 0 }, { 831, 10, -2 }, { 7523, 10, -3 }, { 5093, 10, -3 }, { 6713, 10, -3 }, { 4283, 10, -3 }, { 5093, 10, -3 }, { 129409, 10, -4 }, { 118671, 10, -4 }, { 1, 10, 0 } }, y { { 57331, 10, -4 }, { 77331, 10, -4 }, { 6307, 10, -3 }, { 57331, 10, -4 }, { 82331, 10, -4 }, { 3135, 10, -3 }, { 102331, 10, -4 }, { 6307, 10, -3 }, { 82331, 10, -4 }, { 4001, 10, -3 }, { 110991, 10, -4 }, { 102331, 10, -4 }, { 57331, 10, -4 }, { 97331, 10, -4 }, { 67331, 10, -4 }, { 87331, 10, -4 }, { 72331, 10, -4 }, { 97331, 10, -4 }, { 48671, 10, -4 }, { 87331, 10, -4 }, { 108759, 10, -4 }, { 62331, 10, -4 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 118607, 10, -4 }, { 105339, 10, -4 }, { 57331, 10, -4 }, { 72331, 10, -4 }, { 3135, 10, -3 }, { 110991, 10, -4 }, { 125035, 10, -4 }, { 111766, 10, -4 }, { 62331, 10, -4 }, { 77331, 10, -4 }, { 2269, 10, -3 }, { 119651, 10, -4 }, { 121615, 10, -4 }, { 72331, 10, -4 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 96254, 10, -4 }, { 103157, 10, -4 }, { 66254, 10, -4 }, { 73157, 10, -4 }, { 81505, 10, -4 }, { 88408, 10, -4 }, { 73408, 10, -4 }, { 66505, 10, -4 }, { 103157, 10, -4 }, { 96254, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 117097, 10, -4 }, { 3789, 10, -3 }, { 33905, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 120727, 10, -4 }, { 99233, 10, -4 }, { 51131, 10, -4 }, { 75431, 10, -4 }, { 131141, 10, -4 }, { 109646, 10, -4 }, { 83531, 10, -4 }, { 122751, 10, -4 }, { 125021, 10, -4 }, { 116551, 10, -4 }, { 1256, 10, -2 }, { 1403, 10, -3 }, { 28059, 10, -4 }, { 0, 10, 0 }, { 1403, 10, -3 }, { 0, 10, 0 }, { 6617, 10, -3 }, { 6617, 10, -3 }, { 6307, 10, -3 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 13, 21, 21, 22, 22, 25, 26, 27, 28, 31, 32, 33, 34, 35, 35, 39, 40, 41, 42 }, aid2 { 11, 15, 25, 26, 27, 28, 31, 32, 33, 34, 37, 37, 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 { 94, 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 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 '00000371F07F38000600000000000000000000000000000000003C78 C1020000000000015000001E02100800000CCEE19826320083C004008802215210008200002405 00088A41080EC80A263A81F71987310866D60198A98798C9E08E84000020000000040800004000 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-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]et hyl]-2-oxo-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-[2-[4-benzoyl-2-(3,4-dichlorophenyl)-2-morpholinyl]et hyl]-2-oxo-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-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin- 2-yl]ethyl]-2-oxo-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-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]et hyl]-2-oxo-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-[2-[2-(3,4-dichlorophenyl)-4-(phenylcarbonyl)morpholi n-2-yl]ethyl]-2-oxidanylidene-4-phenyl-piperidin-4-yl]ethanamide;hydrate;hydro chloride" }, { 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-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]et hyl]-2-keto-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/C32H33Cl2N3O4.ClH.H2O/c1-23(38)35-31(25-10-6-3-7- 11-25)14-16-36(29(39)21-31)17-15-32(26-12-13-27(33)28(34)20-26)22-37(18-19-41- 32)30(40)24-8-4-2-5-9-24;;/h2-13,20H,14-19,21-22H2,1H3,(H,35,38);1H;1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LEVDXYUHUHWTPC-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 "647.172054" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C32H36Cl3N3O5" }, { 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(C(=O)C1)CCC2(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(C(=O)C1)CCC2(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 { 8, 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 "647.172054" } }, count { heavy-atom 43, 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 3, tautomers -1 } } }