PC-Compounds ::= { { id { id cid 44528713 }, 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 }, element { cl, cl, f, f, 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, 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, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 34, 34, 35, 35, 36, 37, 37 }, aid2 { 27, 32, 36, 38, 9, 21, 24, 12, 13, 14, 17, 19, 24, 10, 17, 18, 12, 39, 40, 15, 16, 20, 41, 42, 43, 15, 44, 45, 16, 46, 47, 48, 49, 50, 51, 52, 53, 22, 23, 21, 54, 55, 25, 26, 56, 57, 27, 58, 28, 59, 29, 30, 60, 31, 61, 32, 32, 62, 34, 35, 33, 63, 33, 64, 65, 36, 66, 37, 67, 38, 38, 68 }, 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, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 9, above 5, top 10, bottom 17, below 18, 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 }, conformers { { x { { 1, 10, 1 }, { 9, 10, 0 }, { 35359, 10, -4 }, { 5268, 10, -3 }, { 7866, 10, -3 }, { 44019, 10, -4 }, { 5, 10, 0 }, { 6134, 10, -3 }, { 7, 10, 0 }, { 65, 10, -1 }, { 4, 10, 0 }, { 55, 10, -1 }, { 55, 10, -1 }, { 4, 10, 0 }, { 5, 10, 0 }, { 35, 10, -1 }, { 6134, 10, -3 }, { 75, 10, -1 }, { 7, 10, 0 }, { 35, 10, -1 }, { 7866, 10, -3 }, { 85, 10, -1 }, { 7, 10, 0 }, { 5268, 10, -3 }, { 25, 10, -1 }, { 4, 10, 0 }, { 9, 10, 0 }, { 75, 10, -1 }, { 5268, 10, -3 }, { 2, 10, 0 }, { 35, 10, -1 }, { 85, 10, -1 }, { 25, 10, -1 }, { 44019, 10, -4 }, { 6134, 10, -3 }, { 44019, 10, -4 }, { 6134, 10, -3 }, { 5268, 10, -3 }, { 70826, 10, -4 }, { 63923, 10, -4 }, { 431, 10, -2 }, { 49174, 10, -4 }, { 56077, 10, -4 }, { 5975, 10, -3 }, { 5975, 10, -3 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { 55826, 10, -4 }, { 48923, 10, -4 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 59219, 10, -4 }, { 55234, 10, -4 }, { 66015, 10, -4 }, { 73985, 10, -4 }, { 80781, 10, -4 }, { 84766, 10, -4 }, { 881, 10, -2 }, { 638, 10, -2 }, { 219, 10, -2 }, { 462, 10, -2 }, { 719, 10, -2 }, { 138, 10, -2 }, { 381, 10, -2 }, { 219, 10, -2 }, { 3865, 10, -3 }, { 66709, 10, -4 }, { 66709, 10, -4 } }, y { { 1701, 10, -3 }, { 3433, 10, -3 }, { -50311, 10, -4 }, { -60311, 10, -4 }, { -5311, 10, -4 }, { -15311, 10, -4 }, { 1701, 10, -3 }, { -15311, 10, -4 }, { -311, 10, -4 }, { 8349, 10, -4 }, { 3433, 10, -3 }, { 8349, 10, -4 }, { 2567, 10, -3 }, { 1701, 10, -3 }, { 3433, 10, -3 }, { 2567, 10, -3 }, { -5311, 10, -4 }, { 8349, 10, -4 }, { -20311, 10, -4 }, { 4299, 10, -3 }, { -15311, 10, -4 }, { 8349, 10, -4 }, { 1701, 10, -3 }, { -20311, 10, -4 }, { 4299, 10, -3 }, { 51651, 10, -4 }, { 1701, 10, -3 }, { 2567, 10, -3 }, { -30311, 10, -4 }, { 51651, 10, -4 }, { 60311, 10, -4 }, { 2567, 10, -3 }, { 60311, 10, -4 }, { -35311, 10, -4 }, { -35311, 10, -4 }, { -45311, 10, -4 }, { -45311, 10, -4 }, { -50311, 10, -4 }, { 1047, 10, -3 }, { 14455, 10, -4 }, { 397, 10, -2 }, { 6229, 10, -4 }, { 2244, 10, -4 }, { 21685, 10, -4 }, { 29655, 10, -4 }, { 14889, 10, -4 }, { 10904, 10, -4 }, { 36451, 10, -4 }, { 40436, 10, -4 }, { 29655, 10, -4 }, { 21685, 10, -4 }, { 515, 10, -4 }, { -6388, 10, -4 }, { -2506, 10, -3 }, { -2506, 10, -3 }, { -21137, 10, -4 }, { -14234, 10, -4 }, { 298, 10, -3 }, { 1701, 10, -3 }, { 37621, 10, -4 }, { 51651, 10, -4 }, { 31039, 10, -4 }, { 51651, 10, -4 }, { 6568, 10, -3 }, { 6568, 10, -3 }, { -32211, 10, -4 }, { -32211, 10, -4 }, { -48411, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 18, 18, 20, 20, 22, 23, 25, 26, 27, 28, 29, 29, 30, 31, 34, 35, 36, 37 }, aid2 { 10, 22, 23, 25, 26, 27, 28, 30, 31, 32, 32, 34, 35, 33, 33, 36, 37, 38, 38 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 779, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 6 }, { 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 "2021.10.14" }, value binary '00000371E07B31800600000000000000000000000000000000003C78 C1020000000000015000001F02000000000D46E1982E3000830004008802215210008200002405 00088A41080EC80A263281B71987310866C60198A98798C8E08E84000020000000040800004000 000008000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[2-(3,4-dichlorophenyl)-2-[2-(4-phenyl-1-piperidyl)ethyl]m orpholin-4-yl]-(3,4-difluorophenyl)methanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[2-(3,4-dichlorophenyl)-2-[2-(4-phenyl-1-piperidinyl)ethyl ]-4-morpholinyl]-(3,4-difluorophenyl)methanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl ]morpholin-4-yl]-(3,4-difluorophenyl)methanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl ]morpholin-4-yl]-(3,4-difluorophenyl)methanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[3,4-bis(fluoranyl)phenyl]-[2-(3,4-dichlorophenyl)-2-[2-(4 -phenylpiperidin-1-yl)ethyl]morpholin-4-yl]methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidino)ethyl]mor pholino]-(3,4-difluorophenyl)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C30H30Cl2F2N2O2/c31-25-8-7-24(19-26(25)32)30(12-1 5-35-13-10-22(11-14-35)21-4-2-1-3-5-21)20-36(16-17-38-30)29(37)23-6-9-27(33)28 (34)18-23/h1-9,18-19,22H,10-17,20H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HRHBIBJJCOSFBP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 64, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "558.1652399" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H30Cl2F2N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "559.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1C2=CC=CC=C2)CCC3(CN(CCO3)C(=O)C4=CC(=C(C=C4)F)F)C 5=CC(=C(C=C5)Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1C2=CC=CC=C2)CCC3(CN(CCO3)C(=O)C4=CC(=C(C=C4)F)F)C 5=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 "2021.10.14" }, value fval { 328, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "558.1652399" } }, count { heavy-atom 38, 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 } } }