PC-Compounds ::= { { id { id cid 46897933 }, 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 }, element { cl, s, 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, 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, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 58, 20, 27, 17, 23, 24, 17, 18, 43, 19, 21, 22, 11, 12, 13, 17, 11, 14, 15, 28, 12, 14, 16, 29, 13, 15, 16, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 19, 44, 45, 20, 46, 25, 23, 47, 48, 24, 49, 50, 51, 52, 53, 54, 26, 55, 27, 56, 57 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 19, above 6, top 18, bottom 20, below 46, 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 }, conformers { { x { { 90849, 10, -4 }, { 30773, 10, -4 }, { 12882, 10, -4 }, { 64844, 10, -4 }, { 30203, 10, -4 }, { 47523, 10, -4 }, { 21543, 10, -4 }, { 29904, 10, -4 }, { 14632, 10, -4 }, { 1318, 10, -3 }, { 29904, 10, -4 }, { 14632, 10, -4 }, { 1318, 10, -3 }, { 23688, 10, -4 }, { 21543, 10, -4 }, { 4812, 10, -4 }, { 21542, 10, -4 }, { 30203, 10, -4 }, { 38863, 10, -4 }, { 38863, 10, -4 }, { 56183, 10, -4 }, { 47523, 10, -4 }, { 64844, 10, -4 }, { 56184, 10, -4 }, { 46953, 10, -4 }, { 43863, 10, -4 }, { 33863, 10, -4 }, { 35829, 10, -4 }, { 13291, 10, -4 }, { 18256, 10, -4 }, { 3601, 10, -3 }, { 32025, 10, -4 }, { 11195, 10, -4 }, { 8697, 10, -4 }, { 1106, 10, -3 }, { 7075, 10, -4 }, { 20594, 10, -4 }, { 2894, 10, -3 }, { 17843, 10, -4 }, { 25242, 10, -4 }, { 0, 10, 0 }, { 2881, 10, -4 }, { 35572, 10, -4 }, { 28082, 10, -4 }, { 24097, 10, -4 }, { 38863, 10, -4 }, { 60169, 10, -4 }, { 52198, 10, -4 }, { 41417, 10, -4 }, { 45403, 10, -4 }, { 7095, 10, -3 }, { 66964, 10, -4 }, { 52198, 10, -4 }, { 60169, 10, -4 }, { 5285, 10, -3 }, { 47507, 10, -4 }, { 30218, 10, -4 }, { 100849, 10, -4 } }, y { { 42202, 10, -4 }, { 74853, 10, -4 }, { 43975, 10, -4 }, { 43975, 10, -4 }, { 43975, 10, -4 }, { 53975, 10, -4 }, { 28975, 10, -4 }, { 14492, 10, -4 }, { 10141, 10, -4 }, { 14492, 10, -4 }, { 24147, 10, -4 }, { 20594, 10, -4 }, { 24147, 10, -4 }, { 5373, 10, -4 }, { 11464, 10, -4 }, { 9664, 10, -4 }, { 38975, 10, -4 }, { 53975, 10, -4 }, { 58975, 10, -4 }, { 68975, 10, -4 }, { 58975, 10, -4 }, { 43975, 10, -4 }, { 53975, 10, -4 }, { 38975, 10, -4 }, { 74853, 10, -4 }, { 84363, 10, -4 }, { 84363, 10, -4 }, { 12664, 10, -4 }, { 4088, 10, -4 }, { 18052, 10, -4 }, { 2307, 10, -3 }, { 29973, 10, -4 }, { 25754, 10, -4 }, { 18798, 10, -4 }, { 29973, 10, -4 }, { 2307, 10, -3 }, { 0, 10, 0 }, { 2077, 10, -4 }, { 6489, 10, -4 }, { 6489, 10, -4 }, { 13573, 10, -4 }, { 3773, 10, -4 }, { 40875, 10, -4 }, { 59801, 10, -4 }, { 52898, 10, -4 }, { 52775, 10, -4 }, { 63725, 10, -4 }, { 63724, 10, -4 }, { 45052, 10, -4 }, { 38149, 10, -4 }, { 52899, 10, -4 }, { 59801, 10, -4 }, { 34226, 10, -4 }, { 34226, 10, -4 }, { 72937, 10, -4 }, { 89379, 10, -4 }, { 89379, 10, -4 }, { 42202, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic }, aid1 { 2, 2, 19, 20, 25, 26 }, aid2 { 20, 27, 18, 25, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 493, 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 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 2 }, { 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 5 }, { 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 '00000371E07B30004400000000000000000000000001200000003C60 C1820000000000018000001E04100000000F28E5D006B00183C004088C00215210008300802008 104888990804880A6032A09111970008609600B888071888C08F00000000000000000000040000 000000000000000000'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-[2-morpholino-2-(2-thienyl)ethyl]adamantane-1-carboxamid e;hydrochloride" }, { 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-[2-(4-morpholinyl)-2-thiophen-2-ylethyl]-1-adamantanecar boxamide;hydrochloride" }, { 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-(2-morpholin-4-yl-2-thiophen-2-ylethyl)adamantane -1-carboxamide;hydrochloride" }, { 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-(2-morpholin-4-yl-2-thiophen-2-ylethyl)adamantane-1-carb oxamide;hydrochloride" }, { 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-(2-morpholin-4-yl-2-thiophen-2-yl-ethyl)adamantane-1-car boxamide;hydrochloride" }, { 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-[2-morpholino-2-(2-thienyl)ethyl]adamantane-1-carboxamid e;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H30N2O2S.ClH/c24-20(21-11-15-8-16(12-21)10-17( 9-15)13-21)22-14-18(19-2-1-7-26-19)23-3-5-25-6-4-23;/h1-2,7,15-18H,3-6,8-14H2, (H,22,24);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "COSZXDCWDWZHQT-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 "410.1794771" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H31ClN2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "411.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COCCN1C(CNC(=O)C23CC4CC(C2)CC(C4)C3)C5=CC=CS5.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COCCN1C(CNC(=O)C23CC4CC(C2)CC(C4)C3)C5=CC=CS5.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 { 698, 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 "410.1794771" } }, count { heavy-atom 27, 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 2, tautomers -1 } } }