PC-Compounds ::= { { id { id cid 60604934 }, 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 }, element { s, 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, 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, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 23, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 25, 27, 22, 30, 33, 31, 34, 8, 9, 14, 21, 22, 55, 24, 25, 10, 35, 36, 11, 37, 38, 12, 39, 40, 13, 41, 42, 13, 43, 44, 45, 46, 15, 47, 48, 16, 17, 18, 49, 19, 50, 20, 21, 20, 51, 52, 53, 54, 23, 24, 56, 57, 27, 26, 28, 29, 58, 30, 59, 32, 60, 31, 32, 61, 62, 63, 64, 65, 66, 67 }, order { single, single, double, single, single, single, single, 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, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 70659, 10, -4 }, { 98806, 10, -4 }, { 37634, 10, -4 }, { 25878, 10, -4 }, { 150768, 10, -4 }, { 107466, 10, -4 }, { 7235, 10, -3 }, { 141758, 10, -4 }, { 159777, 10, -4 }, { 139533, 10, -4 }, { 162002, 10, -4 }, { 145768, 10, -4 }, { 155768, 10, -4 }, { 150768, 10, -4 }, { 142107, 10, -4 }, { 133447, 10, -4 }, { 142107, 10, -4 }, { 124787, 10, -4 }, { 133447, 10, -4 }, { 124787, 10, -4 }, { 116127, 10, -4 }, { 98806, 10, -4 }, { 90146, 10, -4 }, { 81486, 10, -4 }, { 65659, 10, -4 }, { 55714, 10, -4 }, { 8044, 10, -3 }, { 51646, 10, -4 }, { 49836, 10, -4 }, { 41701, 10, -4 }, { 35823, 10, -4 }, { 3989, 10, -3 }, { 27688, 10, -4 }, { 2, 10, 0 }, { 135558, 10, -4 }, { 140378, 10, -4 }, { 161157, 10, -4 }, { 165977, 10, -4 }, { 135667, 10, -4 }, { 133947, 10, -4 }, { 167588, 10, -4 }, { 165868, 10, -4 }, { 147147, 10, -4 }, { 140182, 10, -4 }, { 161354, 10, -4 }, { 154388, 10, -4 }, { 152888, 10, -4 }, { 156873, 10, -4 }, { 133447, 10, -4 }, { 147477, 10, -4 }, { 133447, 10, -4 }, { 119417, 10, -4 }, { 120112, 10, -4 }, { 112141, 10, -4 }, { 107466, 10, -4 }, { 8616, 10, -3 }, { 94131, 10, -4 }, { 85048, 10, -4 }, { 5529, 10, -3 }, { 52357, 10, -4 }, { 36246, 10, -4 }, { 2704, 10, -3 }, { 21522, 10, -4 }, { 28336, 10, -4 }, { 25016, 10, -4 }, { 16356, 10, -4 }, { 14984, 10, -4 } }, y { { 6071, 10, -4 }, { 4047, 10, -4 }, { -22951, 10, -4 }, { -677, 10, -3 }, { 4047, 10, -4 }, { -10953, 10, -4 }, { -10021, 10, -4 }, { 8386, 10, -4 }, { 8386, 10, -4 }, { 18135, 10, -4 }, { 18135, 10, -4 }, { 25953, 10, -4 }, { 25953, 10, -4 }, { -5953, 10, -4 }, { -10953, 10, -4 }, { -5953, 10, -4 }, { -20953, 10, -4 }, { -10953, 10, -4 }, { -25953, 10, -4 }, { -20953, 10, -4 }, { -5953, 10, -4 }, { -5953, 10, -4 }, { -10953, 10, -4 }, { -5953, 10, -4 }, { -2589, 10, -4 }, { -3634, 10, -4 }, { 3992, 10, -4 }, { -1277, 10, -3 }, { 4456, 10, -4 }, { -13815, 10, -4 }, { -5725, 10, -4 }, { 341, 10, -3 }, { -23996, 10, -4 }, { 132, 10, -3 }, { 8386, 10, -4 }, { 2341, 10, -4 }, { 2341, 10, -4 }, { 8386, 10, -4 }, { 22982, 10, -4 }, { 15445, 10, -4 }, { 15445, 10, -4 }, { 22982, 10, -4 }, { 31998, 10, -4 }, { 28643, 10, -4 }, { 28643, 10, -4 }, { 31998, 10, -4 }, { -11779, 10, -4 }, { -4877, 10, -4 }, { 247, 10, -4 }, { -24053, 10, -4 }, { -32153, 10, -4 }, { -24053, 10, -4 }, { -1204, 10, -4 }, { -1204, 10, -4 }, { -17153, 10, -4 }, { -15703, 10, -4 }, { -15703, 10, -4 }, { 8141, 10, -4 }, { -17786, 10, -4 }, { 1012, 10, -3 }, { 8426, 10, -4 }, { -1783, 10, -3 }, { -24644, 10, -4 }, { -30162, 10, -4 }, { 4964, 10, -4 }, { 6336, 10, -4 }, { -2324, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 15, 15, 16, 17, 18, 19, 24, 26, 26, 28, 29, 30, 31 }, aid2 { 25, 27, 24, 25, 16, 17, 18, 19, 20, 20, 27, 28, 29, 30, 32, 31, 32 } } } } } }, 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 { 616, 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 6 }, { 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 9 }, { 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 '00000371F07B30004000000000000000000000000001600000003060 0000058000000001D000001E04100000000C0CC5DE06B28793C81408AC032572540082F8A0612A 380888B53EAC980D26BAA4F51B84302A64D611AAA807B0D0520E20000300000040004000060000 008000000000000000'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-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(3,4-dimethox yphenyl)thiazol-4-yl]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-[[3-(1-azepanylmethyl)phenyl]methyl]-2-[2-(3,4-dimethoxy phenyl)-4-thiazolyl]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-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(3,4-d imethoxyphenyl)-1,3-thiazol-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-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(3,4-dimethox yphenyl)-1,3-thiazol-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-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(3,4-dimethox yphenyl)-1,3-thiazol-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-[3-(azepan-1-ylmethyl)benzyl]-2-[2-(3,4-dimethoxyphenyl) thiazol-4-yl]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/C27H33N3O3S/c1-32-24-11-10-22(15-25(24)33-2)27-29 -23(19-34-27)16-26(31)28-17-20-8-7-9-21(14-20)18-30-12-5-3-4-6-13-30/h7-11,14- 15,19H,3-6,12-13,16-18H2,1-2H3,(H,28,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SEARPRNGCIYUDC-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 { 43, 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 "479.22426310" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H33N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "479.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NCC3=CC(=CC=C3)CN4CCCCCC4 )OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NCC3=CC(=CC=C3)CN4CCCCCC4 )OC" }, { 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 { 919, 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 "479.22426310" } }, count { heavy-atom 34, 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 } } }