PC-Compounds ::= { { id { id cid 23551851 }, 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, 87 }, element { cl, cl, o, o, o, n, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 30, 30, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38, 39, 40, 40, 40, 41, 41, 41 }, aid2 { 29, 31, 10, 21, 18, 28, 24, 12, 13, 14, 16, 17, 18, 15, 20, 24, 28, 35, 36, 11, 15, 19, 12, 42, 43, 44, 45, 16, 46, 47, 17, 48, 49, 50, 51, 52, 53, 54, 55, 22, 23, 25, 26, 21, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 27, 29, 66, 30, 67, 32, 68, 69, 70, 71, 31, 31, 72, 33, 34, 37, 73, 38, 74, 75, 76, 77, 78, 79, 80, 39, 40, 39, 41, 81, 82, 83, 84, 85, 86, 87 }, order { 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, 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, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 11, bottom 15, below 19, 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, 87 }, conformers { { x { { 115, 10, -1 }, { 105, 10, -1 }, { 9366, 10, -3 }, { 45, 10, -1 }, { 59019, 10, -4 }, { 65, 10, -1 }, { 55, 10, -1 }, { 7634, 10, -3 }, { 3, 10, 0 }, { 85, 10, -1 }, { 8, 10, 0 }, { 7, 10, 0 }, { 7, 10, 0 }, { 55, 10, -1 }, { 7634, 10, -3 }, { 65, 10, -1 }, { 5, 10, 0 }, { 5, 10, 0 }, { 9, 10, 0 }, { 85, 10, -1 }, { 9366, 10, -3 }, { 4134, 10, -3 }, { 5866, 10, -3 }, { 6768, 10, -3 }, { 1, 10, 1 }, { 85, 10, -1 }, { 6768, 10, -3 }, { 35, 10, -1 }, { 105, 10, -1 }, { 9, 10, 0 }, { 1, 10, 1 }, { 59019, 10, -4 }, { 59019, 10, -4 }, { 50359, 10, -4 }, { 2, 10, 0 }, { 35, 10, -1 }, { 50359, 10, -4 }, { 41699, 10, -4 }, { 41699, 10, -4 }, { 50359, 10, -4 }, { 33038, 10, -4 }, { 85826, 10, -4 }, { 78923, 10, -4 }, { 64174, 10, -4 }, { 71077, 10, -4 }, { 7475, 10, -3 }, { 7475, 10, -3 }, { 49174, 10, -4 }, { 56077, 10, -4 }, { 74219, 10, -4 }, { 70234, 10, -4 }, { 70826, 10, -4 }, { 63923, 10, -4 }, { 4525, 10, -3 }, { 4525, 10, -3 }, { 81015, 10, -4 }, { 88985, 10, -4 }, { 95781, 10, -4 }, { 99766, 10, -4 }, { 3824, 10, -3 }, { 3597, 10, -3 }, { 4444, 10, -3 }, { 6176, 10, -3 }, { 6403, 10, -3 }, { 5556, 10, -3 }, { 1031, 10, -2 }, { 788, 10, -2 }, { 698, 10, -2 }, { 73785, 10, -4 }, { 29174, 10, -4 }, { 36077, 10, -4 }, { 869, 10, -2 }, { 64389, 10, -4 }, { 50359, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 40369, 10, -4 }, { 381, 10, -2 }, { 29631, 10, -4 }, { 36329, 10, -4 }, { 44159, 10, -4 }, { 50359, 10, -4 }, { 56559, 10, -4 }, { 36138, 10, -4 }, { 27669, 10, -4 }, { 29938, 10, -4 } }, y { { 1268, 10, -3 }, { 3, 10, 0 }, { -9641, 10, -4 }, { 4732, 10, -3 }, { -19641, 10, -4 }, { 1268, 10, -3 }, { 3, 10, 0 }, { -19641, 10, -4 }, { 55981, 10, -4 }, { -4641, 10, -4 }, { 4019, 10, -4 }, { 4019, 10, -4 }, { 2134, 10, -3 }, { 1268, 10, -3 }, { -9641, 10, -4 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 4019, 10, -4 }, { -24641, 10, -4 }, { -19641, 10, -4 }, { 3366, 10, -3 }, { 4366, 10, -3 }, { -24641, 10, -4 }, { 4019, 10, -4 }, { 1268, 10, -3 }, { -34641, 10, -4 }, { 4732, 10, -3 }, { 1268, 10, -3 }, { 2134, 10, -3 }, { 2134, 10, -3 }, { -39641, 10, -4 }, { -49641, 10, -4 }, { -34641, 10, -4 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { -54641, 10, -4 }, { -39641, 10, -4 }, { -49641, 10, -4 }, { -64641, 10, -4 }, { -34641, 10, -4 }, { 614, 10, -3 }, { 10125, 10, -4 }, { 1899, 10, -4 }, { -2087, 10, -4 }, { 17354, 10, -4 }, { 25325, 10, -4 }, { 10559, 10, -4 }, { 6574, 10, -4 }, { -3815, 10, -4 }, { -10718, 10, -4 }, { 3212, 10, -3 }, { 36106, 10, -4 }, { 25325, 10, -4 }, { 17354, 10, -4 }, { -2939, 10, -3 }, { -2939, 10, -3 }, { -25467, 10, -4 }, { -18564, 10, -4 }, { 3903, 10, -3 }, { 3056, 10, -3 }, { 28291, 10, -4 }, { 38291, 10, -4 }, { 4676, 10, -3 }, { 4903, 10, -3 }, { -135, 10, -3 }, { 1268, 10, -3 }, { -40467, 10, -4 }, { -33564, 10, -4 }, { 452, 10, -2 }, { 41215, 10, -4 }, { 26709, 10, -4 }, { -52741, 10, -4 }, { -28441, 10, -4 }, { 62181, 10, -4 }, { 55981, 10, -4 }, { 49781, 10, -4 }, { 61541, 10, -4 }, { 7001, 10, -3 }, { 67741, 10, -4 }, { -52741, 10, -4 }, { -64641, 10, -4 }, { -70841, 10, -4 }, { -64641, 10, -4 }, { -29272, 10, -4 }, { -31541, 10, -4 }, { -4001, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 19, 19, 25, 26, 29, 30, 32, 32, 33, 34, 37, 38 }, aid2 { 11, 25, 26, 29, 30, 31, 31, 33, 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 { 83, 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 6 }, { 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 10 }, { 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 '00000371F07FB0000600000000000000000000000000000000003C78 81000000000000014000001E02000000000C4EE198263200830004008802215210000200002005 00088A41080A880A663281B7199F300026C60198A80798C8E08E84000220000000040800044000 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-[2-(3,4-dichlorophenyl)-2-[2-[4-[1-[(dimethylamino)metho xy]-1-methyl-ethyl]piperazin-1-yl]ethyl]morpholin-4-yl]-2-(3,5-dimethylphenyl) ethanone" }, { 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 "1-[2-(3,4-dichlorophenyl)-2-[2-[4-[2-[(dimethylamino)metho xy]propan-2-yl]-1-piperazinyl]ethyl]-4-morpholinyl]-2-(3,5-dimethylphenyl)etha none" }, { 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-[2-(3,4-dichlorophenyl)-2-[2-[4-[2-[(dimethylamino)metho xy]propan-2-yl]piperazin-1-yl]ethyl]morpholin-4-yl]-2-(3,5-dimethylphenyl)etha none" }, { 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-[2-(3,4-dichlorophenyl)-2-[2-[4-[2-[(dimethylamino)metho xy]propan-2-yl]piperazin-1-yl]ethyl]morpholin-4-yl]-2-(3,5-dimethylphenyl)etha none" }, { 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 "1-[2-(3,4-dichlorophenyl)-2-[2-[4-[2-[(dimethylamino)metho xy]propan-2-yl]piperazin-1-yl]ethyl]morpholin-4-yl]-2-(3,5-dimethylphenyl)etha none" }, { 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 "1-[2-(3,4-dichlorophenyl)-2-[2-[4-[1-[(dimethylamino)metho xy]-1-methyl-ethyl]piperazino]ethyl]morpholino]-2-(3,5-dimethylphenyl)ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C32H46Cl2N4O3/c1-24-17-25(2)19-26(18-24)20-30(39) 37-15-16-40-32(22-37,27-7-8-28(33)29(34)21-27)9-10-36-11-13-38(14-12-36)31(3,4 )41-23-35(5)6/h7-8,17-19,21H,9-16,20,22-23H2,1-6H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RLJIKMDBHZQJHI-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 { 52, 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 "604.2946967" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C32H46Cl2N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "605.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC(=C1)CC(=O)N2CCOC(C2)(CCN3CCN(CC3)C(C)(C)OCN(C)C )C4=CC(=C(C=C4)Cl)Cl)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC(=C1)CC(=O)N2CCOC(C2)(CCN3CCN(CC3)C(C)(C)OCN(C)C )C4=CC(=C(C=C4)Cl)Cl)C" }, { 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 { 485, 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 "604.2946967" } }, count { heavy-atom 41, 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 } } }