PC-Compounds ::= { { id { id cid 60442685 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 12, 12, 14, 14, 15, 15, 16, 16, 18, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 13, 18, 11, 25, 17, 24, 13, 17, 33, 9, 13, 14, 24, 37, 9, 11, 12, 18, 15, 16, 17, 21, 22, 27, 19, 20, 19, 28, 20, 29, 30, 31, 32, 23, 34, 23, 35, 36, 26, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, double, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, 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 }, conformers { { x { { 37891, 10, -4 }, { 42846, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 54071, 10, -4 }, { 3732, 10, -3 }, { 56859, 10, -4 }, { 50981, 10, -4 }, { 3732, 10, -3 }, { 52791, 10, -4 }, { 66804, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 40981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 58669, 10, -4 }, { 72682, 10, -4 }, { 68614, 10, -4 }, { 2866, 10, -3 }, { 38779, 10, -4 }, { 2866, 10, -3 }, { 69326, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 37336, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 56147, 10, -4 }, { 78848, 10, -4 }, { 72259, 10, -4 }, { 4269, 10, -3 }, { 44443, 10, -4 }, { 36257, 10, -4 }, { 33115, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 } }, y { { 1948, 10, -3 }, { 47262, 10, -4 }, { 3603, 10, -4 }, { -41397, 10, -4 }, { 3603, 10, -4 }, { 1948, 10, -3 }, { -41397, 10, -4 }, { 37081, 10, -4 }, { 28991, 10, -4 }, { -11397, 10, -4 }, { 46217, 10, -4 }, { 36036, 10, -4 }, { 13603, 10, -4 }, { -31397, 10, -4 }, { -16397, 10, -4 }, { -16397, 10, -4 }, { -1397, 10, -4 }, { 28991, 10, -4 }, { -26397, 10, -4 }, { -26397, 10, -4 }, { 54307, 10, -4 }, { 44126, 10, -4 }, { 53262, 10, -4 }, { -46397, 10, -4 }, { 56397, 10, -4 }, { -56397, 10, -4 }, { 30372, 10, -4 }, { -13297, 10, -4 }, { -13297, 10, -4 }, { 34007, 10, -4 }, { -29497, 10, -4 }, { -29497, 10, -4 }, { 503, 10, -4 }, { 59971, 10, -4 }, { 43478, 10, -4 }, { 58277, 10, -4 }, { -44497, 10, -4 }, { 58919, 10, -4 }, { 62061, 10, -4 }, { 53876, 10, -4 }, { -56397, 10, -4 }, { -62597, 10, -4 }, { -56397, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 8, 8, 9, 10, 10, 11, 12, 14, 14, 15, 16, 21, 22 }, aid2 { 13, 18, 9, 13, 11, 12, 18, 15, 16, 21, 22, 19, 20, 19, 20, 23, 23 } } } } } }, 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 { 496, 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 2 }, { 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 '00000371E07B30004000000000000000000000000001600000003060 0000000000000001D000001E04100000000C0C85DE02B3D792C81408AC032572740082F8A9652A 39098835366CD88C26B2E4BD9B8431286ED513C8E9A798C9A09E08000000000800001000000000 100000000000000000'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 "4-acetamido-N-[4-(2-methoxyphenyl)thiazol-2-yl]benzamide" }, { 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 "4-acetamido-N-[4-(2-methoxyphenyl)-2-thiazolyl]benzamide" }, { 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 "4-acetamido-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl ]benzamide" }, { 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 "4-acetamido-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]benzam ide" }, { 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 "4-acetamido-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]benzam ide" }, { 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 "4-acetamido-N-[4-(2-methoxyphenyl)thiazol-2-yl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H17N3O3S/c1-12(23)20-14-9-7-13(8-10-14)18(24)2 2-19-21-16(11-26-19)15-5-3-4-6-17(15)25-2/h3-11H,1-2H3,(H,20,23)(H,21,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KROPYHSVVLTYSQ-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 { 29, 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 "367.09906259" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H17N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "367.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)NC1=CC=C(C=C1)C(=O)NC2=NC(=CS2)C3=CC=CC=C3OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)NC1=CC=C(C=C1)C(=O)NC2=NC(=CS2)C3=CC=CC=C3OC" }, { 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 { 109, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "367.09906259" } }, count { heavy-atom 26, 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 } } }