PC-Compounds ::= { { id { id cid 21200591 }, 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, 84 }, element { cl, cl, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 35, 36, 36, 38, 38, 39, 39, 40, 40, 41, 41, 42 }, aid2 { 34, 37, 83, 84, 25, 30, 20, 33, 12, 17, 18, 15, 16, 19, 20, 69, 70, 27, 29, 33, 13, 14, 20, 15, 43, 44, 16, 45, 46, 47, 48, 49, 50, 21, 51, 52, 22, 53, 54, 24, 55, 56, 23, 57, 58, 23, 59, 60, 61, 62, 26, 63, 64, 26, 27, 28, 65, 66, 67, 68, 31, 32, 30, 71, 72, 73, 74, 34, 75, 35, 76, 36, 37, 37, 77, 38, 39, 40, 78, 41, 79, 42, 80, 42, 81, 82 }, order { single, single, 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 25, above 5, top 26, bottom 27, below 28, 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, 81, 82, 83, 84 }, conformers { { x { { 138073, 10, -4 }, { 128073, 10, -4 }, { 79037, 10, -4 }, { 0, 10, 0 }, { 116733, 10, -4 }, { 39565, 10, -4 }, { 82093, 10, -4 }, { 51645, 10, -4 }, { 78073, 10, -4 }, { 49413, 10, -4 }, { 99413, 10, -4 }, { 58073, 10, -4 }, { 63073, 10, -4 }, { 63073, 10, -4 }, { 73073, 10, -4 }, { 73073, 10, -4 }, { 55066, 10, -4 }, { 41798, 10, -4 }, { 88073, 10, -4 }, { 49413, 10, -4 }, { 48638, 10, -4 }, { 35369, 10, -4 }, { 3879, 10, -3 }, { 93073, 10, -4 }, { 108073, 10, -4 }, { 103073, 10, -4 }, { 99413, 10, -4 }, { 113073, 10, -4 }, { 108073, 10, -4 }, { 116733, 10, -4 }, { 123073, 10, -4 }, { 108073, 10, -4 }, { 90753, 10, -4 }, { 128073, 10, -4 }, { 113073, 10, -4 }, { 90753, 10, -4 }, { 123073, 10, -4 }, { 99413, 10, -4 }, { 82093, 10, -4 }, { 99413, 10, -4 }, { 82093, 10, -4 }, { 90753, 10, -4 }, { 6415, 10, -3 }, { 57247, 10, -4 }, { 57247, 10, -4 }, { 6415, 10, -3 }, { 78899, 10, -4 }, { 71997, 10, -4 }, { 71997, 10, -4 }, { 78899, 10, -4 }, { 60435, 10, -4 }, { 59051, 10, -4 }, { 36428, 10, -4 }, { 43918, 10, -4 }, { 93899, 10, -4 }, { 86997, 10, -4 }, { 54007, 10, -4 }, { 46517, 10, -4 }, { 3, 10, 0 }, { 31384, 10, -4 }, { 3879, 10, -3 }, { 32684, 10, -4 }, { 87247, 10, -4 }, { 9415, 10, -3 }, { 108899, 10, -4 }, { 101997, 10, -4 }, { 97292, 10, -4 }, { 93307, 10, -4 }, { 44044, 10, -4 }, { 54782, 10, -4 }, { 104088, 10, -4 }, { 112059, 10, -4 }, { 118854, 10, -4 }, { 122839, 10, -4 }, { 126173, 10, -4 }, { 101873, 10, -4 }, { 109973, 10, -4 }, { 104782, 10, -4 }, { 76723, 10, -4 }, { 104782, 10, -4 }, { 76723, 10, -4 }, { 90753, 10, -4 }, { 89037, 10, -4 }, { 1, 10, 0 } }, y { { 7352, 10, -3 }, { 90841, 10, -4 }, { 124064, 10, -4 }, { 62032, 10, -4 }, { 512, 10, -2 }, { 70257, 10, -4 }, { 412, 10, -2 }, { 81181, 10, -4 }, { 7352, 10, -3 }, { 5852, 10, -3 }, { 412, 10, -2 }, { 7352, 10, -3 }, { 82181, 10, -4 }, { 6486, 10, -3 }, { 82181, 10, -4 }, { 6486, 10, -3 }, { 90578, 10, -4 }, { 79445, 10, -4 }, { 7352, 10, -3 }, { 6852, 10, -3 }, { 98238, 10, -4 }, { 87105, 10, -4 }, { 96502, 10, -4 }, { 6486, 10, -3 }, { 562, 10, -2 }, { 6486, 10, -3 }, { 512, 10, -2 }, { 6486, 10, -3 }, { 362, 10, -2 }, { 412, 10, -2 }, { 6486, 10, -3 }, { 7352, 10, -3 }, { 362, 10, -2 }, { 7352, 10, -3 }, { 82181, 10, -4 }, { 262, 10, -2 }, { 82181, 10, -4 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 88287, 10, -4 }, { 84301, 10, -4 }, { 6274, 10, -3 }, { 58754, 10, -4 }, { 84301, 10, -4 }, { 88287, 10, -4 }, { 58754, 10, -4 }, { 6274, 10, -3 }, { 87478, 10, -4 }, { 95327, 10, -4 }, { 76345, 10, -4 }, { 73619, 10, -4 }, { 75641, 10, -4 }, { 79626, 10, -4 }, { 101338, 10, -4 }, { 104064, 10, -4 }, { 90205, 10, -4 }, { 82355, 10, -4 }, { 102702, 10, -4 }, { 97578, 10, -4 }, { 6274, 10, -3 }, { 58754, 10, -4 }, { 66981, 10, -4 }, { 70966, 10, -4 }, { 57026, 10, -4 }, { 50123, 10, -4 }, { 5542, 10, -3 }, { 5542, 10, -3 }, { 3145, 10, -3 }, { 3145, 10, -3 }, { 35374, 10, -4 }, { 42277, 10, -4 }, { 59491, 10, -4 }, { 7352, 10, -3 }, { 8755, 10, -3 }, { 243, 10, -2 }, { 243, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 124064, 10, -4 }, { 62032, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 25, 28, 28, 31, 32, 34, 35, 36, 36, 38, 39, 40, 41 }, aid2 { 26, 31, 32, 34, 35, 37, 37, 38, 39, 40, 41, 42, 42 } } } } } }, 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 3 }, { 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 '00000371F07BB0000700000000000000000000000000000000003C78 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;dihydrochloride" }, { 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;dihydrochloride" }, { 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;dihydrochloride" }, { 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;dihydrochloride" }, { 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;dihydrochloride" }, { 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;dihydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C31H40Cl2N4O3.2ClH/c32-26-11-10-25(22-27(26)33)31 (23-36(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 )37-16-5-2-6-17-37;;/h1,3-4,8-11,22H,2,5-7,12-21,23H2,(H2,34,39);2*1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PDAYZXFIGIPWPR-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "660.198152" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H42Cl4N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "660.5" }, { 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.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 "C1CCN(CC1)C2(CCN(CC2)CCCC3(CN(CCO3)C(=O)C4=CC=CC=C4)C5=CC( =C(C=C5)Cl)Cl)C(=O)N.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 { 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 "658.201102" } }, count { heavy-atom 42, 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 3, tautomers -1 } } }