PC-Compounds ::= { { id { id cid 9917005 }, 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, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31, 32, 33, 33, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 41, 41, 41, 42, 42, 42 }, aid2 { 32, 34, 22, 27, 20, 30, 10, 13, 14, 18, 19, 21, 24, 26, 30, 20, 67, 68, 11, 12, 20, 15, 43, 44, 16, 45, 46, 18, 47, 48, 19, 49, 50, 17, 51, 52, 17, 53, 54, 55, 56, 57, 58, 59, 60, 23, 61, 62, 23, 24, 25, 63, 64, 65, 66, 28, 29, 27, 69, 70, 71, 72, 32, 73, 33, 74, 31, 35, 75, 76, 34, 34, 77, 36, 37, 38, 78, 39, 79, 40, 41, 40, 42, 80, 81, 82, 83, 84, 85, 86 }, order { 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, 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, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 22, above 3, top 23, bottom 24, below 25, 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 { { 107883, 10, -4 }, { 97884, 10, -4 }, { 86544, 10, -4 }, { 31751, 10, -4 }, { 51903, 10, -4 }, { 47884, 10, -4 }, { 57884, 10, -4 }, { 69223, 10, -4 }, { 25826, 10, -4 }, { 42884, 10, -4 }, { 51544, 10, -4 }, { 34223, 10, -4 }, { 42884, 10, -4 }, { 57884, 10, -4 }, { 51544, 10, -4 }, { 34223, 10, -4 }, { 42884, 10, -4 }, { 47884, 10, -4 }, { 62884, 10, -4 }, { 33487, 10, -4 }, { 62884, 10, -4 }, { 77884, 10, -4 }, { 72884, 10, -4 }, { 69223, 10, -4 }, { 82884, 10, -4 }, { 77884, 10, -4 }, { 86544, 10, -4 }, { 92884, 10, -4 }, { 77884, 10, -4 }, { 60563, 10, -4 }, { 60563, 10, -4 }, { 97884, 10, -4 }, { 82884, 10, -4 }, { 92884, 10, -4 }, { 51903, 10, -4 }, { 51903, 10, -4 }, { 43242, 10, -4 }, { 43242, 10, -4 }, { 34582, 10, -4 }, { 34582, 10, -4 }, { 43242, 10, -4 }, { 25922, 10, -4 }, { 53664, 10, -4 }, { 5765, 10, -3 }, { 28117, 10, -4 }, { 32103, 10, -4 }, { 38134, 10, -4 }, { 38134, 10, -4 }, { 6371, 10, -3 }, { 56807, 10, -4 }, { 5765, 10, -3 }, { 53664, 10, -4 }, { 32103, 10, -4 }, { 28117, 10, -4 }, { 46869, 10, -4 }, { 38898, 10, -4 }, { 42057, 10, -4 }, { 4896, 10, -3 }, { 67633, 10, -4 }, { 67633, 10, -4 }, { 57057, 10, -4 }, { 6396, 10, -3 }, { 7871, 10, -3 }, { 71807, 10, -4 }, { 67103, 10, -4 }, { 63117, 10, -4 }, { 2, 10, 0 }, { 26903, 10, -4 }, { 73898, 10, -4 }, { 81869, 10, -4 }, { 88664, 10, -4 }, { 9265, 10, -3 }, { 95984, 10, -4 }, { 71684, 10, -4 }, { 62684, 10, -4 }, { 66669, 10, -4 }, { 79784, 10, -4 }, { 57272, 10, -4 }, { 43242, 10, -4 }, { 29213, 10, -4 }, { 37042, 10, -4 }, { 43242, 10, -4 }, { 49442, 10, -4 }, { 29022, 10, -4 }, { 20553, 10, -4 }, { 22822, 10, -4 } }, y { { 1567, 10, -3 }, { 3299, 10, -3 }, { -6651, 10, -4 }, { 28382, 10, -4 }, { -16651, 10, -4 }, { 3299, 10, -3 }, { 1567, 10, -3 }, { -16651, 10, -4 }, { 44659, 10, -4 }, { 41651, 10, -4 }, { 46651, 10, -4 }, { 46651, 10, -4 }, { 2433, 10, -3 }, { 3299, 10, -3 }, { 56651, 10, -4 }, { 56651, 10, -4 }, { 61651, 10, -4 }, { 1567, 10, -3 }, { 2433, 10, -3 }, { 3823, 10, -3 }, { 701, 10, -3 }, { -1651, 10, -4 }, { 701, 10, -3 }, { -6651, 10, -4 }, { 701, 10, -3 }, { -21651, 10, -4 }, { -16651, 10, -4 }, { 701, 10, -3 }, { 1567, 10, -3 }, { -21651, 10, -4 }, { -31651, 10, -4 }, { 1567, 10, -3 }, { 2433, 10, -3 }, { 2433, 10, -3 }, { -36651, 10, -4 }, { -46651, 10, -4 }, { -31651, 10, -4 }, { -51651, 10, -4 }, { -36651, 10, -4 }, { -46651, 10, -4 }, { -61651, 10, -4 }, { -31651, 10, -4 }, { 40824, 10, -4 }, { 47727, 10, -4 }, { 47727, 10, -4 }, { 40824, 10, -4 }, { 28315, 10, -4 }, { 20345, 10, -4 }, { 35111, 10, -4 }, { 39096, 10, -4 }, { 55574, 10, -4 }, { 62477, 10, -4 }, { 62477, 10, -4 }, { 55574, 10, -4 }, { 664, 10, -2 }, { 664, 10, -2 }, { 13549, 10, -4 }, { 9564, 10, -4 }, { 20345, 10, -4 }, { 28315, 10, -4 }, { 4889, 10, -4 }, { 904, 10, -4 }, { 913, 10, -3 }, { 13115, 10, -4 }, { -825, 10, -4 }, { -7727, 10, -4 }, { 42538, 10, -4 }, { 50765, 10, -4 }, { -264, 10, -2 }, { -264, 10, -2 }, { -22477, 10, -4 }, { -15574, 10, -4 }, { 164, 10, -3 }, { 1567, 10, -3 }, { -37477, 10, -4 }, { -30574, 10, -4 }, { 297, 10, -2 }, { -49751, 10, -4 }, { -25451, 10, -4 }, { -49751, 10, -4 }, { -61651, 10, -4 }, { -67851, 10, -4 }, { -61651, 10, -4 }, { -26281, 10, -4 }, { -28551, 10, -4 }, { -3702, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 22, 25, 25, 28, 29, 32, 33, 35, 35, 36, 37, 38, 39 }, aid2 { 23, 28, 29, 32, 33, 34, 34, 36, 37, 38, 39, 40, 40 } } } } } }, 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 { 915, 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 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 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 '00000371F07FB0000600000000000000000000000000000000003C78 C1020000000000014000001E02100000000CCEE198263200834004008802215210000200002005 00088A41880A880A663281B73997300026C60198A80798C8E08E84000220000000040800044000 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-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)a cetyl]morpholin-2-yl]ethyl]piperazin-1-yl]cyclohexanecarboxamide" }, { 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-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)- 1-oxoethyl]-2-morpholinyl]ethyl]-1-piperazinyl]-1-cyclohexanecarboxamide" }, { 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-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)a cetyl]morpholin-2-yl]ethyl]piperazin-1-yl]cyclohexane-1-carboxamide" }, { 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-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)a cetyl]morpholin-2-yl]ethyl]piperazin-1-yl]cyclohexane-1-carboxamide" }, { 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-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)e thanoyl]morpholin-2-yl]ethyl]piperazin-1-yl]cyclohexane-1-carboxamide" }, { 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-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)a cetyl]morpholin-2-yl]ethyl]piperazino]cyclohexanecarboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C33H44Cl2N4O3/c1-24-18-25(2)20-26(19-24)21-30(40) 38-16-17-42-33(23-38,27-6-7-28(34)29(35)22-27)10-11-37-12-14-39(15-13-37)32(31 (36)41)8-4-3-5-9-32/h6-7,18-20,22H,3-5,8-17,21,23H2,1-2H3,(H2,36,41)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RWEOWPKDCUTNDI-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "614.2790467" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C33H44Cl2N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "615.6" }, { 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)C4(CCCCC4)C(=O )N)C5=CC(=C(C=C5)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)C4(CCCCC4)C(=O )N)C5=CC(=C(C=C5)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 { 791, 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 "614.2790467" } }, count { heavy-atom 42, 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 } } }