PC-Compounds ::= { { id { id cid 17821054 }, 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 }, element { cl, cl, 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, 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 } }, 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, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 31, 32, 33, 34, 34, 35, 35, 37, 37, 38, 38, 39, 39, 40, 40, 41 }, aid2 { 33, 36, 14, 22, 25, 28, 12, 13, 15, 9, 25, 58, 19, 21, 28, 10, 11, 18, 12, 42, 43, 13, 44, 45, 46, 47, 48, 49, 16, 19, 20, 17, 50, 51, 17, 52, 53, 54, 55, 23, 24, 56, 57, 26, 27, 22, 59, 60, 61, 62, 29, 63, 30, 64, 31, 33, 65, 34, 66, 35, 32, 67, 32, 68, 69, 70, 71, 72, 36, 36, 73, 37, 38, 39, 74, 40, 75, 41, 76, 41, 77, 78 }, 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, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 3, top 16, bottom 19, 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, 75, 76, 77, 78 }, conformers { { x { { 12, 10, 0 }, { 11, 10, 0 }, { 9866, 10, -3 }, { 4, 10, 0 }, { 64019, 10, -4 }, { 6, 10, 0 }, { 3134, 10, -3 }, { 8134, 10, -3 }, { 4, 10, 0 }, { 45, 10, -1 }, { 45, 10, -1 }, { 55, 10, -1 }, { 55, 10, -1 }, { 9, 10, 0 }, { 7, 10, 0 }, { 85, 10, -1 }, { 75, 10, -1 }, { 35, 10, -1 }, { 8134, 10, -3 }, { 95, 10, -1 }, { 9, 10, 0 }, { 9866, 10, -3 }, { 4, 10, 0 }, { 25, 10, -1 }, { 3134, 10, -3 }, { 105, 10, -1 }, { 9, 10, 0 }, { 7268, 10, -3 }, { 35, 10, -1 }, { 2, 10, 0 }, { 2268, 10, -3 }, { 25, 10, -1 }, { 11, 10, 0 }, { 95, 10, -1 }, { 7268, 10, -3 }, { 105, 10, -1 }, { 8134, 10, -3 }, { 64019, 10, -4 }, { 8134, 10, -3 }, { 64019, 10, -4 }, { 7268, 10, -3 }, { 46077, 10, -4 }, { 39174, 10, -4 }, { 39174, 10, -4 }, { 46077, 10, -4 }, { 60826, 10, -4 }, { 53923, 10, -4 }, { 53923, 10, -4 }, { 60826, 10, -4 }, { 75826, 10, -4 }, { 68923, 10, -4 }, { 90826, 10, -4 }, { 83923, 10, -4 }, { 69174, 10, -4 }, { 76077, 10, -4 }, { 79219, 10, -4 }, { 75234, 10, -4 }, { 2514, 10, -3 }, { 86015, 10, -4 }, { 93985, 10, -4 }, { 100781, 10, -4 }, { 104766, 10, -4 }, { 462, 10, -2 }, { 219, 10, -2 }, { 1081, 10, -2 }, { 838, 10, -2 }, { 381, 10, -2 }, { 138, 10, -2 }, { 1958, 10, -3 }, { 1731, 10, -3 }, { 2578, 10, -3 }, { 219, 10, -2 }, { 919, 10, -2 }, { 86709, 10, -4 }, { 5865, 10, -3 }, { 86709, 10, -4 }, { 5865, 10, -3 }, { 7268, 10, -3 } }, y { { 2067, 10, -3 }, { 3799, 10, -3 }, { -1651, 10, -4 }, { 67, 10, -3 }, { -11651, 10, -4 }, { 2067, 10, -3 }, { 1567, 10, -3 }, { -11651, 10, -4 }, { 2067, 10, -3 }, { 2933, 10, -3 }, { 1201, 10, -3 }, { 2933, 10, -3 }, { 1201, 10, -3 }, { 3349, 10, -4 }, { 2067, 10, -3 }, { 1201, 10, -3 }, { 1201, 10, -3 }, { 2933, 10, -3 }, { -1651, 10, -4 }, { 1201, 10, -3 }, { -16651, 10, -4 }, { -11651, 10, -4 }, { 3799, 10, -3 }, { 29331, 10, -4 }, { 567, 10, -3 }, { 1201, 10, -3 }, { 2067, 10, -3 }, { -16651, 10, -4 }, { 46651, 10, -4 }, { 3799, 10, -3 }, { 67, 10, -3 }, { 46651, 10, -4 }, { 2067, 10, -3 }, { 2933, 10, -3 }, { -26651, 10, -4 }, { 2933, 10, -3 }, { -31651, 10, -4 }, { -31651, 10, -4 }, { -41651, 10, -4 }, { -41651, 10, -4 }, { -46651, 10, -4 }, { 35436, 10, -4 }, { 31451, 10, -4 }, { 9889, 10, -4 }, { 5904, 10, -4 }, { 31451, 10, -4 }, { 35436, 10, -4 }, { 5904, 10, -4 }, { 9889, 10, -4 }, { 2279, 10, -3 }, { 26776, 10, -4 }, { 1413, 10, -3 }, { 18115, 10, -4 }, { 9889, 10, -4 }, { 5904, 10, -4 }, { 4175, 10, -4 }, { -2727, 10, -4 }, { 1567, 10, -3 }, { -214, 10, -2 }, { -214, 10, -2 }, { -17477, 10, -4 }, { -10574, 10, -4 }, { 3799, 10, -3 }, { 23962, 10, -4 }, { 664, 10, -3 }, { 2067, 10, -3 }, { 5202, 10, -3 }, { 3799, 10, -3 }, { 6039, 10, -4 }, { -243, 10, -3 }, { -4699, 10, -4 }, { 5202, 10, -3 }, { 347, 10, -2 }, { -28551, 10, -4 }, { -28551, 10, -4 }, { -44751, 10, -4 }, { -44751, 10, -4 }, { -52851, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 18, 18, 20, 20, 23, 24, 26, 27, 29, 30, 33, 34, 35, 35, 37, 38, 39, 40 }, aid2 { 16, 23, 24, 26, 27, 29, 30, 33, 34, 32, 32, 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 { 87, 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 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 '00000371F07F30000600000000000000000000000000000000003C78 C1020000000000015000001E02100000000CCEE19826320083C004008802215210008200002405 00088A41080EC80A263281F71987310864D60198A987B8C8E08E84000020000000040800004000 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-[3-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]pr opyl]-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-[3-[4-benzoyl-2-(3,4-dichlorophenyl)-2-morpholinyl]pr opyl]-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-[3-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin- 2-yl]propyl]-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-[3-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]pr opyl]-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-[3-[2-(3,4-dichlorophenyl)-4-(phenylcarbonyl)morpholi n-2-yl]propyl]-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-[3-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]pr opyl]-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/C33H37Cl2N3O3/c1-25(39)36-32(27-11-6-3-7-12-27)16 -19-37(20-17-32)18-8-15-33(28-13-14-29(34)30(35)23-28)24-38(21-22-41-33)31(40) 26-9-4-2-5-10-26/h2-7,9-14,23H,8,15-22,24H2,1H3,(H,36,39)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GWNYOIWSGGMSJA-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 { 55, 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 "593.2211974" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C33H37Cl2N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "594.6" }, { 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(CC1)CCCC2(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(CC1)CCCC2(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 { 619, 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 "593.2211974" } }, 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 } } }