PC-Compounds ::= { { id { id cid 70186291 }, 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 }, element { cl, cl, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 34, 35, 37, 37, 38, 38, 39, 39, 40, 40, 41 }, aid2 { 31, 36, 11, 22, 18, 27, 28, 14, 15, 18, 17, 21, 27, 10, 28, 54, 12, 16, 19, 13, 17, 20, 14, 42, 43, 15, 44, 45, 46, 47, 48, 49, 18, 50, 51, 52, 53, 23, 24, 25, 26, 22, 55, 56, 57, 58, 29, 59, 30, 60, 31, 61, 32, 62, 33, 34, 35, 63, 35, 64, 36, 36, 65, 37, 38, 66, 67, 68, 69, 39, 70, 40, 71, 41, 72, 41, 73, 74 }, order { single, single, single, single, double, 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, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 9, top 12, bottom 16, below 19, parity any, type tetrahedral }, tetrahedral { center 11, above 3, top 13, bottom 17, below 20, 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 }, conformers { { x { { 83301, 10, -4 }, { 83301, 10, -4 }, { 3866, 10, -3 }, { 2268, 10, -3 }, { 6366, 10, -3 }, { 2, 10, 0 }, { 4, 10, 0 }, { 4866, 10, -3 }, { 35, 10, -1 }, { 4, 10, 0 }, { 4866, 10, -3 }, { 4866, 10, -3 }, { 4866, 10, -3 }, { 4866, 10, -3 }, { 4, 10, 0 }, { 3134, 10, -3 }, { 5366, 10, -3 }, { 3134, 10, -3 }, { 4766, 10, -3 }, { 5732, 10, -3 }, { 3866, 10, -3 }, { 3366, 10, -3 }, { 45924, 10, -4 }, { 57057, 10, -4 }, { 65981, 10, -4 }, { 5732, 10, -3 }, { 5366, 10, -3 }, { 25, 10, -1 }, { 53584, 10, -4 }, { 64718, 10, -4 }, { 74641, 10, -4 }, { 65981, 10, -4 }, { 4866, 10, -3 }, { 2, 10, 0 }, { 62981, 10, -4 }, { 74641, 10, -4 }, { 5366, 10, -3 }, { 3866, 10, -3 }, { 4866, 10, -3 }, { 3366, 10, -3 }, { 3866, 10, -3 }, { 54766, 10, -4 }, { 50781, 10, -4 }, { 54766, 10, -4 }, { 50781, 10, -4 }, { 50781, 10, -4 }, { 54766, 10, -4 }, { 33894, 10, -4 }, { 3788, 10, -3 }, { 29219, 10, -4 }, { 25234, 10, -4 }, { 5841, 10, -3 }, { 5841, 10, -3 }, { 36077, 10, -4 }, { 32834, 10, -4 }, { 39737, 10, -4 }, { 28911, 10, -4 }, { 28911, 10, -4 }, { 40098, 10, -4 }, { 58134, 10, -4 }, { 65981, 10, -4 }, { 51951, 10, -4 }, { 52508, 10, -4 }, { 70544, 10, -4 }, { 65981, 10, -4 }, { 25369, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 67731, 10, -4 }, { 5986, 10, -3 }, { 3556, 10, -3 }, { 5176, 10, -3 }, { 2746, 10, -3 }, { 3556, 10, -3 } }, y { { -7871, 10, -4 }, { 12129, 10, -4 }, { -7871, 10, -4 }, { 17129, 10, -4 }, { -33852, 10, -4 }, { 37129, 10, -4 }, { 17129, 10, -4 }, { -25192, 10, -4 }, { 45789, 10, -4 }, { 37129, 10, -4 }, { -7871, 10, -4 }, { 32129, 10, -4 }, { 2129, 10, -4 }, { 22129, 10, -4 }, { 7129, 10, -4 }, { 32129, 10, -4 }, { -16531, 10, -4 }, { 22129, 10, -4 }, { 43557, 10, -4 }, { -2871, 10, -4 }, { -25192, 10, -4 }, { -16531, 10, -4 }, { 53405, 10, -4 }, { 40136, 10, -4 }, { -7871, 10, -4 }, { 7129, 10, -4 }, { -33852, 10, -4 }, { 45789, 10, -4 }, { 59833, 10, -4 }, { 46564, 10, -4 }, { -2871, 10, -4 }, { 12129, 10, -4 }, { -42512, 10, -4 }, { 54449, 10, -4 }, { 56412, 10, -4 }, { 7129, 10, -4 }, { -51172, 10, -4 }, { -42512, 10, -4 }, { -59833, 10, -4 }, { -51172, 10, -4 }, { -59833, 10, -4 }, { 31052, 10, -4 }, { 37955, 10, -4 }, { 1052, 10, -4 }, { 7955, 10, -4 }, { 16303, 10, -4 }, { 23206, 10, -4 }, { 8205, 10, -4 }, { 1303, 10, -4 }, { 37955, 10, -4 }, { 31052, 10, -4 }, { -20517, 10, -4 }, { -12546, 10, -4 }, { 51895, 10, -4 }, { -27312, 10, -4 }, { -31298, 10, -4 }, { -12546, 10, -4 }, { -20517, 10, -4 }, { 55525, 10, -4 }, { 34031, 10, -4 }, { -14071, 10, -4 }, { 10229, 10, -4 }, { 65938, 10, -4 }, { 44444, 10, -4 }, { 18329, 10, -4 }, { 57549, 10, -4 }, { 59819, 10, -4 }, { 51349, 10, -4 }, { 60398, 10, -4 }, { -51172, 10, -4 }, { -37143, 10, -4 }, { -65202, 10, -4 }, { -51172, 10, -4 }, { -65202, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 11, 19, 19, 20, 20, 23, 24, 25, 26, 29, 30, 31, 32, 33, 33, 37, 38, 39, 40 }, aid2 { 9, 13, 23, 24, 25, 26, 29, 30, 31, 32, 35, 35, 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 { 94, 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 4 }, { 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 '00000371F07F38000600000000000000000000000000000000003C78 C1020000000000015000001E02100000000CCEE19826320083C004008802215210008200002405 00088A41080EC80A263A81F71987310866D60198A98798C9E08E84000020000000040800004000 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 "N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]et hyl]-2-oxo-4-phenyl-4-piperidyl]acetamide" }, { 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 "N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)-2-morpholinyl]et hyl]-2-oxo-4-phenyl-4-piperidinyl]acetamide" }, { 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 "N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin- 2-yl]ethyl]-2-oxo-4-phenylpiperidin-4-yl]acetamide" }, { 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 "N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]et hyl]-2-oxo-4-phenylpiperidin-4-yl]acetamide" }, { 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 "N-[1-[2-[2-(3,4-dichlorophenyl)-4-(phenylcarbonyl)morpholi n-2-yl]ethyl]-2-oxidanylidene-4-phenyl-piperidin-4-yl]ethanamide" }, { 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 "N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]et hyl]-2-keto-4-phenyl-4-piperidyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C32H33Cl2N3O4/c1-23(38)35-31(25-10-6-3-7-11-25)14 -16-36(29(39)21-31)17-15-32(26-12-13-27(33)28(34)20-26)22-37(18-19-41-32)30(40 )24-8-4-2-5-9-24/h2-13,20H,14-19,21-22H2,1H3,(H,35,38)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NOMADROWNGVQSX-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 { 42, 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 "593.1848119" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C32H33Cl2N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "594.5" }, { 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)NC1(CCN(C(=O)C1)CCC2(CN(CCO2)C(=O)C3=CC=CC=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)NC1(CCN(C(=O)C1)CCC2(CN(CCO2)C(=O)C3=CC=CC=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 { 79, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "593.1848119" } }, count { heavy-atom 41, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }