PC-Compounds ::= { { id { id cid 67625614 }, 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, f, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 35, 37, 37, 37, 38, 39, 39, 40, 40, 41, 41, 42, 42 }, aid2 { 31, 36, 80, 43, 11, 15, 18, 29, 13, 18, 23, 12, 29, 49, 15, 21, 26, 12, 13, 16, 14, 17, 44, 45, 18, 46, 47, 19, 48, 24, 25, 27, 28, 20, 50, 51, 22, 52, 53, 22, 54, 55, 56, 57, 30, 58, 59, 31, 60, 32, 61, 35, 62, 63, 33, 64, 34, 65, 37, 39, 40, 36, 36, 66, 38, 67, 38, 68, 69, 70, 71, 72, 73, 74, 75, 41, 76, 42, 77, 43, 78, 43, 79 }, order { single, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 5, top 12, bottom 13, below 16, parity any, type tetrahedral }, tetrahedral { center 12, above 9, top 11, bottom 14, below 17, parity any, type tetrahedral }, tetrahedral { center 15, above 5, top 10, bottom 19, below 48, 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 { { 53124, 10, -4 }, { 35803, 10, -4 }, { 0, 10, 0 }, { 113746, 10, -4 }, { 64017, 10, -4 }, { 96426, 10, -4 }, { 87765, 10, -4 }, { 79105, 10, -4 }, { 74105, 10, -4 }, { 52883, 10, -4 }, { 70445, 10, -4 }, { 79105, 10, -4 }, { 70445, 10, -4 }, { 87765, 10, -4 }, { 5462, 10, -3 }, { 61784, 10, -4 }, { 87765, 10, -4 }, { 87765, 10, -4 }, { 4696, 10, -3 }, { 37563, 10, -4 }, { 43486, 10, -4 }, { 35826, 10, -4 }, { 79105, 10, -4 }, { 61784, 10, -4 }, { 53124, 10, -4 }, { 60544, 10, -4 }, { 87765, 10, -4 }, { 96426, 10, -4 }, { 79105, 10, -4 }, { 87765, 10, -4 }, { 53124, 10, -4 }, { 44464, 10, -4 }, { 96426, 10, -4 }, { 105086, 10, -4 }, { 58807, 10, -4 }, { 44464, 10, -4 }, { 74105, 10, -4 }, { 105086, 10, -4 }, { 96426, 10, -4 }, { 87765, 10, -4 }, { 105086, 10, -4 }, { 96426, 10, -4 }, { 105086, 10, -4 }, { 64339, 10, -4 }, { 68324, 10, -4 }, { 93871, 10, -4 }, { 89886, 10, -4 }, { 55696, 10, -4 }, { 67999, 10, -4 }, { 4386, 10, -3 }, { 51709, 10, -4 }, { 31363, 10, -4 }, { 36486, 10, -4 }, { 46586, 10, -4 }, { 38737, 10, -4 }, { 32726, 10, -4 }, { 3, 10, 0 }, { 72999, 10, -4 }, { 76984, 10, -4 }, { 67154, 10, -4 }, { 53124, 10, -4 }, { 63644, 10, -4 }, { 6637, 10, -3 }, { 82396, 10, -4 }, { 96426, 10, -4 }, { 39095, 10, -4 }, { 96426, 10, -4 }, { 110455, 10, -4 }, { 64913, 10, -4 }, { 57731, 10, -4 }, { 52702, 10, -4 }, { 79474, 10, -4 }, { 71005, 10, -4 }, { 68736, 10, -4 }, { 110455, 10, -4 }, { 96426, 10, -4 }, { 82396, 10, -4 }, { 110455, 10, -4 }, { 96426, 10, -4 }, { 1, 10, 0 } }, y { { 212, 10, -2 }, { 31201, 10, -4 }, { 44755, 10, -4 }, { 62, 10, -2 }, { 5886, 10, -3 }, { 362, 10, -2 }, { 7852, 10, -3 }, { 362, 10, -2 }, { 6486, 10, -3 }, { 72129, 10, -4 }, { 512, 10, -2 }, { 562, 10, -2 }, { 412, 10, -2 }, { 512, 10, -2 }, { 62281, 10, -4 }, { 46201, 10, -4 }, { 612, 10, -2 }, { 412, 10, -2 }, { 55853, 10, -4 }, { 59273, 10, -4 }, { 75549, 10, -4 }, { 69121, 10, -4 }, { 262, 10, -2 }, { 362, 10, -2 }, { 512, 10, -2 }, { 78557, 10, -4 }, { 712, 10, -2 }, { 562, 10, -2 }, { 7352, 10, -3 }, { 212, 10, -2 }, { 312, 10, -2 }, { 462, 10, -2 }, { 762, 10, -2 }, { 612, 10, -2 }, { 88405, 10, -4 }, { 36201, 10, -4 }, { 82181, 10, -4 }, { 712, 10, -2 }, { 262, 10, -2 }, { 112, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 112, 10, -2 }, { 42277, 10, -4 }, { 35374, 10, -4 }, { 50123, 10, -4 }, { 57026, 10, -4 }, { 56175, 10, -4 }, { 65938, 10, -4 }, { 50483, 10, -4 }, { 51868, 10, -4 }, { 59273, 10, -4 }, { 53167, 10, -4 }, { 80918, 10, -4 }, { 79534, 10, -4 }, { 7449, 10, -3 }, { 67, 10, -1 }, { 27277, 10, -4 }, { 20374, 10, -4 }, { 331, 10, -2 }, { 574, 10, -2 }, { 73187, 10, -4 }, { 80677, 10, -4 }, { 743, 10, -2 }, { 5, 10, 0 }, { 493, 10, -2 }, { 824, 10, -2 }, { 581, 10, -2 }, { 89481, 10, -4 }, { 9451, 10, -3 }, { 87328, 10, -4 }, { 85281, 10, -4 }, { 8755, 10, -3 }, { 79081, 10, -4 }, { 743, 10, -2 }, { 324, 10, -2 }, { 81, 10, -2 }, { 243, 10, -2 }, { 0, 10, 0 }, { 44755, 10, -4 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 12, 15, 16, 16, 17, 17, 24, 25, 27, 28, 30, 30, 31, 32, 33, 34, 39, 40, 41, 42 }, aid2 { 5, 9, 5, 24, 25, 27, 28, 31, 32, 33, 34, 39, 40, 36, 36, 38, 38, 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 { 93, 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 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 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 '00000371F07F31000600000000000000000000000000000000003C78 C1020000000000015000001F02100000000CCEE1982E320083C004008802215210008200002005 00088A41080E880A263A81F3198F300864D60198A807BAD9E28E84000020000000040800004000 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-[5-(3,4-dichlorophenyl)-5-[(1-ethyl-2-piperidyl)oxy]-1-[ (4-fluorophenyl)methyl]-2-oxo-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-[5-(3,4-dichlorophenyl)-5-[(1-ethyl-2-piperidinyl)oxy]-1 -[(4-fluorophenyl)methyl]-2-oxo-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-[5-(3,4-dichlorophenyl)-5-(1-ethylpiperidin-2-yl) oxy-1-[(4-fluorophenyl)methyl]-2-oxo-4-phenylpiperidin-4-yl]acetamide;hydrochl oride" }, { 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-[5-(3,4-dichlorophenyl)-5-(1-ethylpiperidin-2-yl)oxy-1-[ (4-fluorophenyl)methyl]-2-oxo-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-[5-(3,4-dichlorophenyl)-5-(1-ethylpiperidin-2-yl)oxy-1-[ (4-fluorophenyl)methyl]-2-oxidanylidene-4-phenyl-piperidin-4-yl]ethanamide;hyd rochloride" }, { 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-[5-(3,4-dichlorophenyl)-5-[(1-ethyl-2-piperidyl)oxy]-1-( 4-fluorobenzyl)-2-keto-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/C33H36Cl2FN3O3.ClH/c1-3-38-18-8-7-11-31(38)42-33( 26-14-17-28(34)29(35)19-26)22-39(21-24-12-15-27(36)16-13-24)30(41)20-32(33,37- 23(2)40)25-9-5-4-6-10-25;/h4-6,9-10,12-17,19,31H,3,7-8,11,18,20-22H2,1-2H3,(H, 37,40);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WYHPABJJBCFDLA-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 "647.188453" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C33H37Cl3FN3O3" }, { 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 "CCN1CCCCC1OC2(CN(C(=O)CC2(C3=CC=CC=C3)NC(=O)C)CC4=CC=C(C=C 4)F)C5=CC(=C(C=C5)Cl)Cl.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1CCCCC1OC2(CN(C(=O)CC2(C3=CC=CC=C3)NC(=O)C)CC4=CC=C(C=C 4)F)C5=CC(=C(C=C5)Cl)Cl.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 "647.188453" } }, count { heavy-atom 43, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }