PC-Compounds ::= { { id { id cid 69045311 }, 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 }, 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 } }, 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, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 33, 34, 34, 35, 35, 37, 37, 38, 38, 39, 39, 40, 40, 41 }, aid2 { 33, 36, 20, 26, 23, 32, 10, 11, 13, 21, 22, 63, 23, 28, 29, 24, 27, 32, 15, 16, 23, 12, 14, 42, 17, 43, 44, 18, 45, 46, 19, 47, 48, 21, 49, 50, 22, 51, 52, 18, 53, 54, 55, 56, 20, 57, 58, 24, 25, 59, 60, 61, 62, 64, 65, 30, 31, 27, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 33, 76, 34, 77, 35, 36, 36, 78, 37, 38, 39, 79, 40, 80, 41, 81, 41, 82, 83 }, 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, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 6, top 12, bottom 14, below 42, parity any, type tetrahedral }, tetrahedral { center 20, above 3, top 19, bottom 24, below 25, parity clockwise, 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 }, conformers { { x { { 105, 10, -1 }, { 95, 10, -1 }, { 8366, 10, -3 }, { 3, 10, 0 }, { 49019, 10, -4 }, { 45, 10, -1 }, { 4, 10, 0 }, { 25, 10, -1 }, { 6634, 10, -3 }, { 4, 10, 0 }, { 55, 10, -1 }, { 6, 10, 0 }, { 4, 10, 0 }, { 6, 10, 0 }, { 3134, 10, -3 }, { 4866, 10, -3 }, { 55, 10, -1 }, { 45, 10, -1 }, { 7, 10, 0 }, { 75, 10, -1 }, { 3134, 10, -3 }, { 4866, 10, -3 }, { 35, 10, -1 }, { 6634, 10, -3 }, { 8, 10, 0 }, { 8366, 10, -3 }, { 75, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 9, 10, 0 }, { 75, 10, -1 }, { 5768, 10, -3 }, { 95, 10, -1 }, { 8, 10, 0 }, { 5768, 10, -3 }, { 9, 10, 0 }, { 6634, 10, -3 }, { 49019, 10, -4 }, { 6634, 10, -3 }, { 49019, 10, -4 }, { 5768, 10, -3 }, { 519, 10, -2 }, { 6475, 10, -3 }, { 6475, 10, -3 }, { 3525, 10, -3 }, { 3525, 10, -3 }, { 54174, 10, -4 }, { 61077, 10, -4 }, { 29219, 10, -4 }, { 25234, 10, -4 }, { 54766, 10, -4 }, { 50781, 10, -4 }, { 60826, 10, -4 }, { 53923, 10, -4 }, { 46077, 10, -4 }, { 39174, 10, -4 }, { 75826, 10, -4 }, { 68923, 10, -4 }, { 25234, 10, -4 }, { 29219, 10, -4 }, { 50781, 10, -4 }, { 54766, 10, -4 }, { 4, 10, 0 }, { 64219, 10, -4 }, { 60234, 10, -4 }, { 85781, 10, -4 }, { 89766, 10, -4 }, { 71015, 10, -4 }, { 78985, 10, -4 }, { 25369, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 25369, 10, -4 }, { 931, 10, -2 }, { 688, 10, -2 }, { 769, 10, -2 }, { 71709, 10, -4 }, { 4365, 10, -3 }, { 71709, 10, -4 }, { 4365, 10, -3 }, { 5768, 10, -3 } }, y { { 25, 10, -1 }, { 4232, 10, -3 }, { 2679, 10, -4 }, { 3366, 10, -3 }, { -7321, 10, -4 }, { 25, 10, -1 }, { -366, 10, -3 }, { 25, 10, -1 }, { -7321, 10, -4 }, { 1634, 10, -3 }, { 25, 10, -1 }, { 3366, 10, -3 }, { 3366, 10, -3 }, { 1634, 10, -3 }, { 1134, 10, -3 }, { 1134, 10, -3 }, { 4232, 10, -3 }, { 4232, 10, -3 }, { 1634, 10, -3 }, { 7679, 10, -4 }, { 134, 10, -3 }, { 134, 10, -3 }, { 25, 10, -1 }, { 2679, 10, -4 }, { 1634, 10, -3 }, { -7321, 10, -4 }, { -1232, 10, -3 }, { 3366, 10, -3 }, { 1634, 10, -3 }, { 1634, 10, -3 }, { 25, 10, -1 }, { -1232, 10, -3 }, { 25, 10, -1 }, { 3366, 10, -3 }, { -2232, 10, -3 }, { 3366, 10, -3 }, { -2732, 10, -3 }, { -2732, 10, -3 }, { -3732, 10, -3 }, { -3732, 10, -3 }, { -4232, 10, -3 }, { 19631, 10, -4 }, { 29675, 10, -4 }, { 37646, 10, -4 }, { 37646, 10, -4 }, { 29675, 10, -4 }, { 14219, 10, -4 }, { 10234, 10, -4 }, { 17166, 10, -4 }, { 10263, 10, -4 }, { 10263, 10, -4 }, { 17166, 10, -4 }, { 44441, 10, -4 }, { 48426, 10, -4 }, { 48426, 10, -4 }, { 44441, 10, -4 }, { 1846, 10, -3 }, { 22446, 10, -4 }, { 2416, 10, -4 }, { -4486, 10, -4 }, { -4486, 10, -4 }, { 2416, 10, -4 }, { -986, 10, -3 }, { 8506, 10, -4 }, { 1603, 10, -4 }, { -13147, 10, -4 }, { -6244, 10, -4 }, { -1707, 10, -3 }, { -1707, 10, -3 }, { 3676, 10, -3 }, { 3903, 10, -3 }, { 3056, 10, -3 }, { 1944, 10, -3 }, { 1097, 10, -3 }, { 1324, 10, -3 }, { 1097, 10, -3 }, { 25, 10, -1 }, { 3903, 10, -3 }, { -2422, 10, -3 }, { -2422, 10, -3 }, { -4042, 10, -3 }, { -4042, 10, -3 }, { -4852, 10, -3 } }, style { annotation { wavy, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 20, 25, 25, 30, 31, 33, 34, 35, 35, 37, 38, 39, 40 }, aid2 { 14, 19, 30, 31, 33, 34, 36, 36, 37, 38, 39, 40, 41, 41 } } } } } }, 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 { 894, 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 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 '00000371F07FB0000600000000000000000000000000000000003C78 B1020000000000014000001E02100000000CEEE19826320083C004008802215210008200002405 00088AC1880EC80A663281F73997310864D60198A987BCC8E08E84000020000000040800004000 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 "4-[2-[2-[(2R)-4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2- yl]ethyl]-1-piperidyl]-N,N-dimethyl-piperidine-4-carboxamide" }, { 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 "4-[2-[2-[(2R)-4-benzoyl-2-(3,4-dichlorophenyl)-2-morpholin yl]ethyl]-1-piperidinyl]-N,N-dimethyl-4-piperidinecarboxamide" }, { 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 "4-[2-[2-[(2R)-4-benzoyl-2-(3,4-dichlorophenyl)morph olin-2-yl]ethyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxa mide" }, { 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 "4-[2-[2-[(2R)-4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2- yl]ethyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-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 "4-[2-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(phenylcarbonyl)mor pholin-2-yl]ethyl]piperidin-1-yl]-N,N-dimethyl-piperidine-4-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 "4-[2-[2-[(2R)-4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2- yl]ethyl]piperidino]-N,N-dimethyl-isonipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C32H42Cl2N4O3/c1-36(2)30(40)31(15-17-35-18-16-31) 38-19-7-6-10-26(38)13-14-32(25-11-12-27(33)28(34)22-25)23-37(20-21-41-32)29(39 )24-8-4-3-5-9-24/h3-5,8-9,11-12,22,26,35H,6-7,10,13-21,23H2,1-2H3/t26?,32-/m0/ s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GMHQLVPQELWANC-AKWYTYQQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 47, 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 "600.2633966" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C32H42Cl2N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "601.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)C(=O)C1(CCNCC1)N2CCCCC2CCC3(CN(CCO3)C(=O)C4=CC=CC=C4) C5=CC(=C(C=C5)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 "CN(C)C(=O)C1(CCNCC1)N2CCCCC2CC[C@]3(CN(CCO3)C(=O)C4=CC=CC= C4)C5=CC(=C(C=C5)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 { 651, 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 "600.2633966" } }, count { heavy-atom 41, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }