PC-Compounds ::= { { id { id cid 67625266 }, 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 }, element { cl, 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, 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, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39 }, aid2 { 29, 33, 74, 9, 16, 10, 48, 18, 12, 13, 18, 17, 23, 24, 10, 12, 14, 11, 15, 13, 40, 41, 42, 43, 44, 45, 19, 20, 21, 22, 17, 46, 47, 49, 50, 28, 29, 51, 30, 52, 31, 53, 32, 54, 25, 55, 56, 26, 57, 58, 27, 59, 60, 27, 61, 62, 63, 64, 35, 36, 33, 33, 65, 34, 66, 34, 67, 68, 37, 69, 38, 70, 39, 71, 39, 72, 73 }, order { single, single, single, single, single, single, single, double, 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, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 10, bottom 12, below 14, parity any, type tetrahedral }, tetrahedral { center 10, above 5, top 9, bottom 11, below 15, 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 }, conformers { { x { { 10486, 10, -3 }, { 9486, 10, -3 }, { 0, 10, 0 }, { 6986, 10, -3 }, { 612, 10, -2 }, { 100841, 10, -4 }, { 8352, 10, -3 }, { 5986, 10, -3 }, { 7486, 10, -3 }, { 662, 10, -2 }, { 662, 10, -2 }, { 8352, 10, -3 }, { 7486, 10, -3 }, { 7986, 10, -3 }, { 562, 10, -2 }, { 5986, 10, -3 }, { 5486, 10, -3 }, { 92181, 10, -4 }, { 8986, 10, -3 }, { 7486, 10, -3 }, { 512, 10, -2 }, { 512, 10, -2 }, { 5486, 10, -3 }, { 6986, 10, -3 }, { 5986, 10, -3 }, { 7486, 10, -3 }, { 6986, 10, -3 }, { 92181, 10, -4 }, { 9486, 10, -3 }, { 7986, 10, -3 }, { 412, 10, -2 }, { 412, 10, -2 }, { 8986, 10, -3 }, { 362, 10, -2 }, { 100841, 10, -4 }, { 8352, 10, -3 }, { 100841, 10, -4 }, { 8352, 10, -3 }, { 92181, 10, -4 }, { 60094, 10, -4 }, { 64079, 10, -4 }, { 89626, 10, -4 }, { 85641, 10, -4 }, { 70875, 10, -4 }, { 78846, 10, -4 }, { 54034, 10, -4 }, { 60937, 10, -4 }, { 643, 10, -2 }, { 50111, 10, -4 }, { 50111, 10, -4 }, { 9296, 10, -3 }, { 6866, 10, -3 }, { 543, 10, -2 }, { 543, 10, -2 }, { 50111, 10, -4 }, { 50111, 10, -4 }, { 68784, 10, -4 }, { 75686, 10, -4 }, { 60937, 10, -4 }, { 54034, 10, -4 }, { 7961, 10, -3 }, { 7961, 10, -3 }, { 75686, 10, -4 }, { 68784, 10, -4 }, { 7676, 10, -3 }, { 381, 10, -2 }, { 381, 10, -2 }, { 3, 10, 0 }, { 10621, 10, -3 }, { 78151, 10, -4 }, { 10621, 10, -3 }, { 78151, 10, -4 }, { 92181, 10, -4 }, { 1, 10, 0 } }, y { { 7352, 10, -3 }, { 90841, 10, -4 }, { 50304, 10, -4 }, { 6486, 10, -3 }, { 5986, 10, -3 }, { 412, 10, -2 }, { 412, 10, -2 }, { 82181, 10, -4 }, { 562, 10, -2 }, { 512, 10, -2 }, { 412, 10, -2 }, { 512, 10, -2 }, { 362, 10, -2 }, { 6486, 10, -3 }, { 512, 10, -2 }, { 6486, 10, -3 }, { 7352, 10, -3 }, { 362, 10, -2 }, { 6486, 10, -3 }, { 7352, 10, -3 }, { 4254, 10, -3 }, { 5986, 10, -3 }, { 90841, 10, -4 }, { 82181, 10, -4 }, { 99501, 10, -4 }, { 90841, 10, -4 }, { 99501, 10, -4 }, { 262, 10, -2 }, { 7352, 10, -3 }, { 82181, 10, -4 }, { 4254, 10, -3 }, { 5986, 10, -3 }, { 82181, 10, -4 }, { 512, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 42277, 10, -4 }, { 35374, 10, -4 }, { 50123, 10, -4 }, { 57026, 10, -4 }, { 3145, 10, -3 }, { 3145, 10, -3 }, { 6274, 10, -3 }, { 58754, 10, -4 }, { 6523, 10, -3 }, { 77506, 10, -4 }, { 69535, 10, -4 }, { 59491, 10, -4 }, { 7352, 10, -3 }, { 3717, 10, -3 }, { 6523, 10, -3 }, { 94826, 10, -4 }, { 86856, 10, -4 }, { 76075, 10, -4 }, { 8006, 10, -3 }, { 105607, 10, -4 }, { 101622, 10, -4 }, { 86856, 10, -4 }, { 94826, 10, -4 }, { 101622, 10, -4 }, { 105607, 10, -4 }, { 8755, 10, -3 }, { 3717, 10, -3 }, { 6523, 10, -3 }, { 512, 10, -2 }, { 243, 10, -2 }, { 243, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 50304, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 10, 14, 14, 15, 15, 19, 20, 21, 22, 28, 28, 29, 30, 31, 32, 35, 36, 37, 38 }, aid2 { 4, 5, 19, 20, 21, 22, 29, 30, 31, 32, 35, 36, 33, 33, 34, 34, 37, 38, 39, 39 } } } } } }, 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 { 768, 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 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 '00000371F07B30000600000000000000000000000000000000003C78 C1020000000000015000001E02000800000C46E198263000830006008802215210008200002405 00088A41080EC80B263281B71987710866C6019BB987B8C8E08E84000020000000040800004000 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 "[3-(3,4-dichlorophenyl)-4-hydroxy-4-phenyl-3-[2-(1-piperid yl)ethoxy]-1-piperidyl]-phenyl-methanone;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 "[3-(3,4-dichlorophenyl)-4-hydroxy-4-phenyl-3-[2-(1-piperid inyl)ethoxy]-1-piperidinyl]-phenylmethanone;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 "[3-(3,4-dichlorophenyl)-4-hydroxy-4-phenyl-3-(2-piperidin- 1-ylethoxy)piperidin-1-yl]-phenylmethanone;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 "[3-(3,4-dichlorophenyl)-4-hydroxy-4-phenyl-3-(2-piperidin- 1-ylethoxy)piperidin-1-yl]-phenylmethanone;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 "[3-(3,4-dichlorophenyl)-4-oxidanyl-4-phenyl-3-(2-piperidin -1-ylethoxy)piperidin-1-yl]-phenyl-methanone;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 "[3-(3,4-dichlorophenyl)-4-hydroxy-4-phenyl-3-(2-piperidino ethoxy)piperidino]-phenyl-methanone;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/C31H34Cl2N2O3.ClH/c32-27-15-14-26(22-28(27)33)31( 38-21-20-34-17-8-3-9-18-34)23-35(29(36)24-10-4-1-5-11-24)19-16-30(31,37)25-12- 6-2-7-13-25;/h1-2,4-7,10-15,22,37H,3,8-9,16-21,23H2;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RDPUYTOEMUNFLE-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 "588.171326" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H35Cl3N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "590.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(CC1)CCOC2(CN(CCC2(C3=CC=CC=C3)O)C(=O)C4=CC=CC=C4)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 "C1CCN(CC1)CCOC2(CN(CCC2(C3=CC=CC=C3)O)C(=O)C4=CC=CC=C4)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 { 53, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "588.171326" } }, count { heavy-atom 39, 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 } } }