PC-Compounds ::= { { id { id cid 21200592 }, 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 }, 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, 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, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 36, 36, 37, 37, 38, 38, 39, 39, 40 }, aid2 { 32, 35, 23, 28, 18, 31, 10, 15, 16, 13, 14, 17, 18, 67, 68, 25, 27, 31, 11, 12, 18, 13, 41, 42, 14, 43, 44, 45, 46, 47, 48, 19, 49, 50, 20, 51, 52, 22, 53, 54, 21, 55, 56, 21, 57, 58, 59, 60, 24, 61, 62, 24, 25, 26, 63, 64, 65, 66, 29, 30, 28, 69, 70, 71, 72, 32, 73, 33, 74, 34, 35, 35, 75, 36, 37, 38, 76, 39, 77, 40, 78, 40, 79, 80 }, 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, single, single, single, double, 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 23, above 3, top 24, bottom 25, below 26, 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 }, conformers { { x { { 122704, 10, -4 }, { 112704, 10, -4 }, { 101364, 10, -4 }, { 24196, 10, -4 }, { 66723, 10, -4 }, { 36276, 10, -4 }, { 62704, 10, -4 }, { 34044, 10, -4 }, { 84044, 10, -4 }, { 42704, 10, -4 }, { 47704, 10, -4 }, { 47704, 10, -4 }, { 57704, 10, -4 }, { 57704, 10, -4 }, { 39696, 10, -4 }, { 26428, 10, -4 }, { 72704, 10, -4 }, { 34044, 10, -4 }, { 33268, 10, -4 }, { 2, 10, 0 }, { 2342, 10, -3 }, { 77704, 10, -4 }, { 92704, 10, -4 }, { 87704, 10, -4 }, { 84044, 10, -4 }, { 97704, 10, -4 }, { 92704, 10, -4 }, { 101364, 10, -4 }, { 107704, 10, -4 }, { 92704, 10, -4 }, { 75383, 10, -4 }, { 112704, 10, -4 }, { 97704, 10, -4 }, { 75383, 10, -4 }, { 107704, 10, -4 }, { 84044, 10, -4 }, { 66723, 10, -4 }, { 84044, 10, -4 }, { 66723, 10, -4 }, { 75383, 10, -4 }, { 4878, 10, -3 }, { 41878, 10, -4 }, { 41878, 10, -4 }, { 4878, 10, -3 }, { 6353, 10, -3 }, { 56627, 10, -4 }, { 56627, 10, -4 }, { 6353, 10, -3 }, { 45066, 10, -4 }, { 43681, 10, -4 }, { 21059, 10, -4 }, { 28549, 10, -4 }, { 7853, 10, -3 }, { 71627, 10, -4 }, { 38638, 10, -4 }, { 31148, 10, -4 }, { 14631, 10, -4 }, { 16015, 10, -4 }, { 2342, 10, -3 }, { 17314, 10, -4 }, { 71878, 10, -4 }, { 7878, 10, -3 }, { 9353, 10, -3 }, { 86627, 10, -4 }, { 81923, 10, -4 }, { 77938, 10, -4 }, { 28674, 10, -4 }, { 39413, 10, -4 }, { 88718, 10, -4 }, { 96689, 10, -4 }, { 103485, 10, -4 }, { 10747, 10, -3 }, { 110804, 10, -4 }, { 86504, 10, -4 }, { 94604, 10, -4 }, { 89413, 10, -4 }, { 61354, 10, -4 }, { 89413, 10, -4 }, { 61354, 10, -4 }, { 75383, 10, -4 } }, y { { 21301, 10, -4 }, { 38622, 10, -4 }, { -1019, 10, -4 }, { 18038, 10, -4 }, { -11019, 10, -4 }, { 28962, 10, -4 }, { 21301, 10, -4 }, { 6301, 10, -4 }, { -11019, 10, -4 }, { 21301, 10, -4 }, { 29962, 10, -4 }, { 12641, 10, -4 }, { 29962, 10, -4 }, { 12641, 10, -4 }, { 38359, 10, -4 }, { 27226, 10, -4 }, { 21301, 10, -4 }, { 16301, 10, -4 }, { 46019, 10, -4 }, { 34886, 10, -4 }, { 44283, 10, -4 }, { 12641, 10, -4 }, { 3981, 10, -4 }, { 12641, 10, -4 }, { -1019, 10, -4 }, { 12641, 10, -4 }, { -16019, 10, -4 }, { -11019, 10, -4 }, { 12641, 10, -4 }, { 21301, 10, -4 }, { -16019, 10, -4 }, { 21301, 10, -4 }, { 29962, 10, -4 }, { -26019, 10, -4 }, { 29962, 10, -4 }, { -31019, 10, -4 }, { -31019, 10, -4 }, { -41019, 10, -4 }, { -41019, 10, -4 }, { -46019, 10, -4 }, { 36067, 10, -4 }, { 32082, 10, -4 }, { 10521, 10, -4 }, { 6535, 10, -4 }, { 32082, 10, -4 }, { 36067, 10, -4 }, { 6535, 10, -4 }, { 10521, 10, -4 }, { 35259, 10, -4 }, { 43108, 10, -4 }, { 24126, 10, -4 }, { 214, 10, -2 }, { 23422, 10, -4 }, { 27407, 10, -4 }, { 49119, 10, -4 }, { 51845, 10, -4 }, { 37986, 10, -4 }, { 30136, 10, -4 }, { 50483, 10, -4 }, { 45359, 10, -4 }, { 10521, 10, -4 }, { 6535, 10, -4 }, { 14762, 10, -4 }, { 18747, 10, -4 }, { 4807, 10, -4 }, { -2096, 10, -4 }, { 3201, 10, -4 }, { 3201, 10, -4 }, { -20769, 10, -4 }, { -20769, 10, -4 }, { -16845, 10, -4 }, { -9943, 10, -4 }, { 7272, 10, -4 }, { 21301, 10, -4 }, { 35331, 10, -4 }, { -27919, 10, -4 }, { -27919, 10, -4 }, { -44119, 10, -4 }, { -44119, 10, -4 }, { -52219, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 23, 26, 26, 29, 30, 32, 33, 34, 34, 36, 37, 38, 39 }, aid2 { 24, 29, 30, 32, 33, 35, 35, 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 { 858, 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 '00000371F07BB0000600000000000000000000000000000000003C78 B1020000000000014000001E02100000000CCEE198263000834004008802215210008200002405 00088A41880EC80A663281F73997310864C60198A987BCC8E08E84000020000000040800004000 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-[3-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]propy l]-4-(1-piperidyl)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 "1-[3-[4-benzoyl-2-(3,4-dichlorophenyl)-2-morpholinyl]propy l]-4-(1-piperidinyl)-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 "1-[3-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]propy l]-4-piperidin-1-ylpiperidine-4-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-[3-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]propy l]-4-piperidin-1-ylpiperidine-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 "1-[3-[2-(3,4-dichlorophenyl)-4-(phenylcarbonyl)morpholin-2 -yl]propyl]-4-piperidin-1-yl-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 "1-[3-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]propy l]-4-piperidino-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/C31H40Cl2N4O3/c32-26-11-10-25(22-27(26)33)31(23-3 6(20-21-40-31)28(38)24-8-3-1-4-9-24)12-7-15-35-18-13-30(14-19-35,29(34)39)37-1 6-5-2-6-17-37/h1,3-4,8-11,22H,2,5-7,12-21,23H2,(H2,34,39)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WISIJDDQUSVCFO-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 { 45, 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 "586.2477465" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H40Cl2N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "587.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(CC1)C2(CCN(CC2)CCCC3(CN(CCO3)C(=O)C4=CC=CC=C4)C5=CC( =C(C=C5)Cl)Cl)C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(CC1)C2(CCN(CC2)CCCC3(CN(CCO3)C(=O)C4=CC=CC=C4)C5=CC( =C(C=C5)Cl)Cl)C(=O)N" }, { 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 "586.2477465" } }, count { heavy-atom 40, 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 } } }