PC-Compounds ::= { { id { id cid 24687160 }, 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 }, element { cl, s, 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, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28 }, aid2 { 29, 24, 29, 14, 15, 16, 8, 10, 11, 9, 16, 46, 20, 21, 9, 12, 13, 30, 31, 14, 32, 33, 15, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 17, 18, 19, 20, 22, 21, 47, 23, 24, 25, 48, 26, 49, 27, 26, 50, 51, 28, 52, 29, 53 }, order { single, single, single, single, single, double, single, single, single, single, 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, double, single, double, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single } }, 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 }, conformers { { x { { 78875, 10, -4 }, { 65026, 10, -4 }, { 89962, 10, -4 }, { 38, 10, -1 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 58981, 10, -4 }, { 68981, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 73116, 10, -4 }, { 79808, 10, -4 }, { 74808, 10, -4 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 70521, 10, -4 }, { 66535, 10, -4 }, { 77316, 10, -4 }, { 85287, 10, -4 }, { 6435, 10, -3 }, { 55881, 10, -4 }, { 53612, 10, -4 }, { 63612, 10, -4 }, { 72081, 10, -4 }, { 7435, 10, -3 }, { 85287, 10, -4 }, { 77316, 10, -4 }, { 92082, 10, -4 }, { 96067, 10, -4 }, { 6069, 10, -3 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 74405, 10, -4 }, { 85974, 10, -4 } }, y { { -4558, 10, -3 }, { -34365, 10, -4 }, { 4058, 10, -3 }, { 1058, 10, -3 }, { 3058, 10, -3 }, { 1058, 10, -3 }, { -2442, 10, -3 }, { 2558, 10, -3 }, { 2058, 10, -3 }, { 4058, 10, -3 }, { 2558, 10, -3 }, { 3424, 10, -3 }, { 1692, 10, -3 }, { 4558, 10, -3 }, { 3058, 10, -3 }, { 558, 10, -3 }, { -442, 10, -3 }, { -942, 10, -3 }, { -942, 10, -3 }, { -1942, 10, -3 }, { -1942, 10, -3 }, { -4073, 10, -4 }, { -24767, 10, -4 }, { -2442, 10, -3 }, { -9212, 10, -4 }, { -19628, 10, -4 }, { -20353, 10, -4 }, { -27784, 10, -4 }, { -36444, 10, -4 }, { 26406, 10, -4 }, { 19503, 10, -4 }, { 46406, 10, -4 }, { 39503, 10, -4 }, { 2083, 10, -3 }, { 2083, 10, -3 }, { 3734, 10, -3 }, { 3961, 10, -3 }, { 3114, 10, -3 }, { 1382, 10, -3 }, { 1155, 10, -3 }, { 2002, 10, -3 }, { 50329, 10, -4 }, { 50329, 10, -4 }, { 24754, 10, -4 }, { 31656, 10, -4 }, { 748, 10, -3 }, { -632, 10, -3 }, { 2126, 10, -4 }, { -30966, 10, -4 }, { -6091, 10, -4 }, { -22749, 10, -4 }, { -14288, 10, -4 }, { -27136, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 7, 17, 17, 18, 18, 19, 20, 22, 23, 24, 25, 27, 28 }, aid2 { 24, 29, 20, 21, 18, 19, 20, 22, 21, 23, 25, 26, 27, 26, 28, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 572, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B30004400000000000000000000000001200000003C58 80000000000000B1FC00001E06100000000C8AE1DE2632C1F3C81408AC03257254008380A0250F 304898B93866D80A60F2E19791972108608600F8C9871C88C08E80000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(5-chloro-2-thienyl)-N-(2-methyl-2-morpholino-propyl)qui noline-4-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(5-chloro-2-thiophenyl)-N-[2-methyl-2-(4-morpholinyl)pro pyl]-4-quinolinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(5-chlorothiophen-2-yl)-N-(2-methyl-2-morpholin-4 -ylpropyl)quinoline-4-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(5-chlorothiophen-2-yl)-N-(2-methyl-2-morpholin-4-ylprop yl)quinoline-4-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(5-chloranylthiophen-2-yl)-N-(2-methyl-2-morpholin-4-yl- propyl)quinoline-4-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(5-chloro-2-thienyl)-N-(2-methyl-2-morpholino-propyl)cin choninamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H24ClN3O2S/c1-22(2,26-9-11-28-12-10-26)14-24-2 1(27)16-13-18(19-7-8-20(23)29-19)25-17-6-4-3-5-15(16)17/h3-8,13H,9-12,14H2,1-2 H3,(H,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QUTRGHGLWLFLHJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 41, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "429.1277759" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H24ClN3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "430.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(CNC(=O)C1=CC(=NC2=CC=CC=C21)C3=CC=C(S3)Cl)N4CCOCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(CNC(=O)C1=CC(=NC2=CC=CC=C21)C3=CC=C(S3)Cl)N4CCOCC4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 827, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "429.1277759" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }