PC-Compounds ::= { { id { id cid 67626630 }, 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 }, element { cl, cl, cl, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 34, 36, 36, 36, 37, 38, 38, 39, 39, 40, 40, 40, 41, 41, 42, 42, 43 }, aid2 { 29, 35, 82, 10, 15, 11, 28, 22, 28, 12, 14, 22, 15, 20, 25, 11, 12, 16, 13, 17, 44, 45, 14, 46, 47, 48, 49, 18, 50, 23, 24, 26, 27, 19, 51, 52, 21, 53, 54, 21, 55, 56, 57, 58, 31, 29, 59, 30, 60, 34, 61, 62, 32, 63, 33, 64, 36, 35, 35, 65, 38, 39, 37, 66, 37, 67, 68, 69, 70, 40, 71, 72, 73, 41, 74, 42, 75, 76, 77, 78, 43, 79, 43, 80, 81 }, order { single, 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, double, single, double, 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, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 4, top 11, bottom 12, below 16, parity any, type tetrahedral }, tetrahedral { center 11, above 5, top 10, bottom 13, below 17, parity any, type tetrahedral }, tetrahedral { center 15, above 4, top 9, bottom 18, below 50, 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 }, conformers { { x { { 104652, 10, -4 }, { 104652, 10, -4 }, { 0, 10, 0 }, { 65011, 10, -4 }, { 56351, 10, -4 }, { 95992, 10, -4 }, { 70011, 10, -4 }, { 78671, 10, -4 }, { 53877, 10, -4 }, { 70011, 10, -4 }, { 61351, 10, -4 }, { 78671, 10, -4 }, { 61351, 10, -4 }, { 70011, 10, -4 }, { 55614, 10, -4 }, { 78671, 10, -4 }, { 5269, 10, -3 }, { 47954, 10, -4 }, { 38557, 10, -4 }, { 44481, 10, -4 }, { 3682, 10, -3 }, { 87331, 10, -4 }, { 87331, 10, -4 }, { 78671, 10, -4 }, { 57298, 10, -4 }, { 4403, 10, -3 }, { 5269, 10, -3 }, { 61351, 10, -4 }, { 95992, 10, -4 }, { 87331, 10, -4 }, { 87331, 10, -4 }, { 3537, 10, -3 }, { 4403, 10, -3 }, { 5087, 10, -3 }, { 95992, 10, -4 }, { 61351, 10, -4 }, { 35369, 10, -4 }, { 95992, 10, -4 }, { 78671, 10, -4 }, { 70011, 10, -4 }, { 95992, 10, -4 }, { 78671, 10, -4 }, { 87331, 10, -4 }, { 84777, 10, -4 }, { 80792, 10, -4 }, { 55245, 10, -4 }, { 5923, 10, -3 }, { 66026, 10, -4 }, { 73996, 10, -4 }, { 56691, 10, -4 }, { 44853, 10, -4 }, { 52703, 10, -4 }, { 32357, 10, -4 }, { 3748, 10, -3 }, { 47581, 10, -4 }, { 39731, 10, -4 }, { 33721, 10, -4 }, { 30994, 10, -4 }, { 87331, 10, -4 }, { 73302, 10, -4 }, { 62667, 10, -4 }, { 61283, 10, -4 }, { 4403, 10, -3 }, { 5806, 10, -3 }, { 87331, 10, -4 }, { 30001, 10, -4 }, { 4403, 10, -3 }, { 55619, 10, -4 }, { 46885, 10, -4 }, { 4612, 10, -3 }, { 5923, 10, -3 }, { 55245, 10, -4 }, { 3, 10, 0 }, { 101361, 10, -4 }, { 73302, 10, -4 }, { 73111, 10, -4 }, { 7538, 10, -3 }, { 66911, 10, -4 }, { 101361, 10, -4 }, { 73302, 10, -4 }, { 87331, 10, -4 }, { 1, 10, 0 } }, y { { 562, 10, -2 }, { 762, 10, -2 }, { 47468, 10, -4 }, { 6486, 10, -3 }, { 5986, 10, -3 }, { 412, 10, -2 }, { 7352, 10, -3 }, { 412, 10, -2 }, { 78128, 10, -4 }, { 562, 10, -2 }, { 512, 10, -2 }, { 512, 10, -2 }, { 412, 10, -2 }, { 362, 10, -2 }, { 68281, 10, -4 }, { 612, 10, -2 }, { 46201, 10, -4 }, { 61853, 10, -4 }, { 65273, 10, -4 }, { 81549, 10, -4 }, { 75122, 10, -4 }, { 362, 10, -2 }, { 562, 10, -2 }, { 712, 10, -2 }, { 87526, 10, -4 }, { 512, 10, -2 }, { 362, 10, -2 }, { 6852, 10, -3 }, { 612, 10, -2 }, { 762, 10, -2 }, { 262, 10, -2 }, { 462, 10, -2 }, { 312, 10, -2 }, { 95186, 10, -4 }, { 712, 10, -2 }, { 7852, 10, -3 }, { 36201, 10, -4 }, { 212, 10, -2 }, { 212, 10, -2 }, { 8352, 10, -3 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 50123, 10, -4 }, { 57026, 10, -4 }, { 42277, 10, -4 }, { 35374, 10, -4 }, { 3145, 10, -3 }, { 3145, 10, -3 }, { 62176, 10, -4 }, { 56484, 10, -4 }, { 57868, 10, -4 }, { 65274, 10, -4 }, { 59168, 10, -4 }, { 86918, 10, -4 }, { 85534, 10, -4 }, { 80491, 10, -4 }, { 73002, 10, -4 }, { 5, 10, 0 }, { 743, 10, -2 }, { 84426, 10, -4 }, { 92275, 10, -4 }, { 574, 10, -2 }, { 331, 10, -2 }, { 824, 10, -2 }, { 493, 10, -2 }, { 25, 10, -1 }, { 99171, 10, -4 }, { 99935, 10, -4 }, { 91201, 10, -4 }, { 84347, 10, -4 }, { 77444, 10, -4 }, { 33101, 10, -4 }, { 243, 10, -2 }, { 243, 10, -2 }, { 78151, 10, -4 }, { 8662, 10, -3 }, { 8889, 10, -3 }, { 81, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 47468, 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 { 10, 11, 15, 16, 16, 17, 17, 23, 24, 26, 27, 29, 30, 31, 31, 32, 33, 38, 39, 41, 42 }, aid2 { 4, 5, 4, 23, 24, 26, 27, 29, 30, 32, 33, 35, 35, 38, 39, 37, 37, 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 { 91, 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 1 }, { 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 '00000371F07F38000600000000000000000000000000000000003C78 C1020000000000015000001E02000000000C46E19826320883000400880221D218008200002405 00088A41080EC80B263281B7198F310866C6019AA987B8D8E28E84000020000000040800004000 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 "[1-benzoyl-3-(3,4-dichlorophenyl)-3-[(1-ethyl-2-piperidyl) oxy]-4-phenyl-4-piperidyl] propanoate;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 "propanoic acid [1-benzoyl-3-(3,4-dichlorophenyl)-3-[(1-ethyl-2-piperidinyl)oxy]-4-phenyl-4-p iperidinyl] ester;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 "[1-benzoyl-3-(3,4-dichlorophenyl)-3-(1-ethylpiperidin-2-yl )oxy-4-phenylpiperidin-4-yl] propanoate;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 "[1-benzoyl-3-(3,4-dichlorophenyl)-3-(1-ethylpiperidin-2-yl )oxy-4-phenylpiperidin-4-yl] propanoate;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)-3-(1-ethylpiperidin-2-yl)oxy-4-phe nyl-1-(phenylcarbonyl)piperidin-4-yl] propanoate;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 "propionic acid [1-benzoyl-3-(3,4-dichlorophenyl)-3-[(1-ethyl-2-piperidyl)oxy]-4-phenyl-4-pip eridyl] ester;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/C34H38Cl2N2O4.ClH/c1-3-31(39)42-33(26-15-9-6-10-1 6-26)20-22-38(32(40)25-13-7-5-8-14-25)24-34(33,27-18-19-28(35)29(36)23-27)41-3 0-17-11-12-21-37(30)4-2;/h5-10,13-16,18-19,23,30H,3-4,11-12,17,20-22,24H2,1-2H 3;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CMOYAWUGWBGIQB-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 "644.197541" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C34H39Cl3N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "646.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(=O)OC1(CCN(CC1(C2=CC(=C(C=C2)Cl)Cl)OC3CCCCN3CC)C(=O)C4 =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 "CCC(=O)OC1(CCN(CC1(C2=CC(=C(C=C2)Cl)Cl)OC3CCCCN3CC)C(=O)C4 =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 { 591, 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 "644.197541" } }, 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 } } }