PC-Compounds ::= { { id { id cid 70281707 }, 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, 84, 85, 86 }, element { 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 40, 41, 41, 43, 44, 44, 44 }, aid2 { 40, 42, 9, 24, 31, 43, 28, 43, 12, 13, 15, 19, 21, 28, 10, 11, 14, 12, 45, 46, 13, 47, 48, 49, 50, 51, 52, 22, 23, 16, 53, 54, 25, 55, 56, 18, 19, 26, 57, 20, 58, 59, 60, 61, 21, 62, 63, 64, 65, 29, 66, 30, 67, 31, 68, 69, 27, 70, 71, 35, 36, 33, 37, 32, 34, 72, 34, 73, 74, 75, 33, 38, 76, 77, 40, 78, 41, 79, 39, 80, 39, 81, 82, 42, 42, 83, 44, 84, 85, 86 }, 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, double, 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, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 18, top 19, bottom 26, below 57, 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, 84, 85, 86 }, conformers { { x { { 3732, 10, -3 }, { 2, 10, 0 }, { 101603, 10, -4 }, { 76602, 10, -4 }, { 89282, 10, -4 }, { 76602, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 111603, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 121603, 10, -4 }, { 91602, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 111603, 10, -4 }, { 126603, 10, -4 }, { 86602, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 121603, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 71602, 10, -4 }, { 61602, 10, -4 }, { 121369, 10, -4 }, { 117383, 10, -4 }, { 95822, 10, -4 }, { 91836, 10, -4 }, { 117383, 10, -4 }, { 121369, 10, -4 }, { 91836, 10, -4 }, { 95822, 10, -4 }, { 108723, 10, -4 }, { 112708, 10, -4 }, { 95822, 10, -4 }, { 91836, 10, -4 }, { 54641, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 100403, 10, -4 }, { 124703, 10, -4 }, { 85776, 10, -4 }, { 92679, 10, -4 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 108503, 10, -4 }, { 132803, 10, -4 }, { 92429, 10, -4 }, { 85526, 10, -4 }, { 94651, 10, -4 }, { 124703, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 66592, 10, -4 }, { 23291, 10, -4 }, { 61602, 10, -4 }, { 55402, 10, -4 }, { 61602, 10, -4 } }, y { { -1982, 10, -3 }, { -2982, 10, -3 }, { 3884, 10, -3 }, { 475, 10, -2 }, { -4982, 10, -3 }, { 6482, 10, -3 }, { 1018, 10, -3 }, { -4982, 10, -3 }, { 3018, 10, -3 }, { 2518, 10, -3 }, { 2518, 10, -3 }, { 1518, 10, -3 }, { 1518, 10, -3 }, { 3884, 10, -3 }, { 179, 10, -4 }, { -4821, 10, -4 }, { -4982, 10, -3 }, { -5982, 10, -3 }, { -4482, 10, -3 }, { -6482, 10, -3 }, { -5982, 10, -3 }, { 475, 10, -2 }, { 3884, 10, -3 }, { 3884, 10, -3 }, { -1482, 10, -3 }, { -4482, 10, -3 }, { -1982, 10, -3 }, { -4482, 10, -3 }, { 5616, 10, -3 }, { 475, 10, -2 }, { 475, 10, -2 }, { -3482, 10, -3 }, { -2982, 10, -3 }, { 5616, 10, -3 }, { -3482, 10, -3 }, { -4982, 10, -3 }, { -1482, 10, -3 }, { -2982, 10, -3 }, { -1982, 10, -3 }, { -2982, 10, -3 }, { -4482, 10, -3 }, { -3482, 10, -3 }, { 5616, 10, -3 }, { 5616, 10, -3 }, { 24103, 10, -4 }, { 31006, 10, -4 }, { 31006, 10, -4 }, { 24103, 10, -4 }, { 9353, 10, -4 }, { 16256, 10, -4 }, { 16256, 10, -4 }, { 9353, 10, -4 }, { -5647, 10, -4 }, { 1256, 10, -4 }, { 1006, 10, -4 }, { -5897, 10, -4 }, { -4362, 10, -3 }, { -58744, 10, -4 }, { -65647, 10, -4 }, { -40071, 10, -4 }, { -40071, 10, -4 }, { -6957, 10, -3 }, { -6957, 10, -3 }, { -65647, 10, -4 }, { -58744, 10, -4 }, { 475, 10, -2 }, { 3347, 10, -3 }, { 36719, 10, -4 }, { 32734, 10, -4 }, { -20647, 10, -4 }, { -13744, 10, -4 }, { 6153, 10, -3 }, { 475, 10, -2 }, { 4962, 10, -3 }, { 53606, 10, -4 }, { -3292, 10, -3 }, { 6153, 10, -3 }, { -3172, 10, -3 }, { -5602, 10, -3 }, { -8621, 10, -4 }, { -3292, 10, -3 }, { -1672, 10, -3 }, { -4792, 10, -3 }, { 6236, 10, -3 }, { 5616, 10, -3 }, { 4996, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 17, 22, 23, 26, 26, 27, 27, 29, 30, 32, 32, 35, 36, 37, 38, 40, 41 }, aid2 { 22, 23, 26, 29, 30, 35, 36, 33, 37, 34, 34, 33, 38, 40, 41, 39, 39, 42, 42 } } } } } }, 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 { 907, 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 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 0 }, { 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 12 }, { 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 C1020000000000015000001E02000000000D46E19826320883000400880221D218008200002405 00088A41080EC809263281B71986310866C6018AA98798C8E08E84000220000000040800044000 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 "2-[[1-[3-[3-[3-(3,4-dichlorophenyl)piperidine-1-carbonyl]p henyl]propyl]-4-phenyl-4-piperidyl]oxy]ethyl acetate" }, { 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 "acetic acid 2-[[1-[3-[3-[[3-(3,4-dichlorophenyl)-1-piperidinyl]-oxomethyl]phenyl]propyl]- 4-phenyl-4-piperidinyl]oxy]ethyl ester" }, { 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 "2-[1-[3-[3-[3-(3,4-dichlorophenyl)piperidine-1-carbonyl]ph enyl]propyl]-4-phenylpiperidin-4-yl]oxyethyl acetate" }, { 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 "2-[1-[3-[3-[3-(3,4-dichlorophenyl)piperidine-1-carbonyl]ph enyl]propyl]-4-phenylpiperidin-4-yl]oxyethyl acetate" }, { 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 "2-[1-[3-[3-[3-(3,4-dichlorophenyl)piperidin-1-yl]carbonylp henyl]propyl]-4-phenyl-piperidin-4-yl]oxyethyl ethanoate" }, { 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 "acetic acid 2-[[1-[3-[3-[3-(3,4-dichlorophenyl)piperidine-1-carbonyl]phenyl]propyl]-4-phe nyl-4-piperidyl]oxy]ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C36H42Cl2N2O4/c1-27(41)43-22-23-44-36(32-12-3-2-4 -13-32)16-20-39(21-17-36)18-6-9-28-8-5-10-30(24-28)35(42)40-19-7-11-31(26-40)2 9-14-15-33(37)34(38)25-29/h2-5,8,10,12-15,24-25,31H,6-7,9,11,16-23,26H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HDLJMDVCYKIITM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 71, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "636.2521632" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C36H42Cl2N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "637.6" }, { 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)OCCOC1(CCN(CC1)CCCC2=CC(=CC=C2)C(=O)N3CCCC(C3)C4=CC( =C(C=C4)Cl)Cl)C5=CC=CC=C5" }, { 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)OCCOC1(CCN(CC1)CCCC2=CC(=CC=C2)C(=O)N3CCCC(C3)C4=CC( =C(C=C4)Cl)Cl)C5=CC=CC=C5" }, { 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 "636.2521632" } }, count { heavy-atom 44, 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 1, tautomers -1 } } }