PC-Compounds ::= { { id { id cid 60572603 }, 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 }, 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, 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, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 19, 20, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 29, 29, 29 }, aid2 { 21, 27, 11, 12, 18, 28, 18, 21, 41, 20, 21, 24, 28, 47, 9, 10, 11, 30, 10, 31, 32, 33, 34, 35, 36, 13, 14, 15, 37, 16, 38, 17, 39, 17, 40, 18, 20, 22, 23, 27, 25, 42, 26, 43, 25, 26, 44, 45, 46, 29, 48, 49, 50 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 3232, 10, -3 }, { 67642, 10, -4 }, { 34186, 10, -4 }, { 2, 10, 0 }, { 48198, 10, -4 }, { 45411, 10, -4 }, { 3732, 10, -3 }, { 69453, 10, -4 }, { 78588, 10, -4 }, { 70498, 10, -4 }, { 63575, 10, -4 }, { 61765, 10, -4 }, { 65832, 10, -4 }, { 51819, 10, -4 }, { 59954, 10, -4 }, { 45942, 10, -4 }, { 50009, 10, -4 }, { 44131, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 4232, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2923, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 73355, 10, -4 }, { 82055, 10, -4 }, { 83048, 10, -4 }, { 73216, 10, -4 }, { 64538, 10, -4 }, { 59268, 10, -4 }, { 58435, 10, -4 }, { 71998, 10, -4 }, { 49298, 10, -4 }, { 62476, 10, -4 }, { 39775, 10, -4 }, { 54364, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 23334, 10, -4 }, { 4269, 10, -3 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 } }, y { { -3184, 10, -4 }, { 46402, 10, -4 }, { 15086, 10, -4 }, { -58573, 10, -4 }, { 4906, 10, -4 }, { -12695, 10, -4 }, { -58573, 10, -4 }, { 63628, 10, -4 }, { 67695, 10, -4 }, { 73573, 10, -4 }, { 55537, 10, -4 }, { 38312, 10, -4 }, { 29176, 10, -4 }, { 39357, 10, -4 }, { 21086, 10, -4 }, { 31267, 10, -4 }, { 22131, 10, -4 }, { 14041, 10, -4 }, { -28573, 10, -4 }, { -18573, 10, -4 }, { -3184, 10, -4 }, { -33573, 10, -4 }, { -33573, 10, -4 }, { -48573, 10, -4 }, { -43573, 10, -4 }, { -43573, 10, -4 }, { -12695, 10, -4 }, { -63573, 10, -4 }, { -73573, 10, -4 }, { 58809, 10, -4 }, { 62555, 10, -4 }, { 72002, 10, -4 }, { 79145, 10, -4 }, { 75282, 10, -4 }, { 59997, 10, -4 }, { 5207, 10, -3 }, { 28528, 10, -4 }, { 45021, 10, -4 }, { 15422, 10, -4 }, { 31915, 10, -4 }, { 4258, 10, -4 }, { -30473, 10, -4 }, { -30473, 10, -4 }, { -46673, 10, -4 }, { -46673, 10, -4 }, { -14611, 10, -4 }, { -61673, 10, -4 }, { -73573, 10, -4 }, { -79773, 10, -4 }, { -73573, 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, 12, 12, 13, 14, 15, 16, 19, 19, 20, 22, 23, 24, 24 }, aid2 { 21, 27, 20, 21, 13, 14, 15, 16, 17, 17, 22, 23, 27, 25, 26, 25, 26 } } } } } }, 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 { 57, 10, 1 } }, { 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 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 7 }, { 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 '00000371E07B30004000000000000000000018000001600000003060 0000000000000001D000001E04100000000D0CA5DE02B3D792C81408AC032572740082F8A9652A 39098835366CD88C26B2E4BD9B863928ECD513C8E9A798DC82CE28000000000000005000000000 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-[4-(4-acetamidophenyl)thiazol-2-yl]-4-(cyclopropylmethox y)benzamide" }, { 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-[4-(4-acetamidophenyl)-2-thiazolyl]-4-(cyclopropylmethox y)benzamide" }, { 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-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-(cyclo propylmethoxy)benzamide" }, { 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-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-(cyclopropylm ethoxy)benzamide" }, { 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-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-(cyclopropylm ethoxy)benzamide" }, { 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-[4-(4-acetamidophenyl)thiazol-2-yl]-4-(cyclopropylmethox y)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H21N3O3S/c1-14(26)23-18-8-4-16(5-9-18)20-13-29 -22(24-20)25-21(27)17-6-10-19(11-7-17)28-12-15-2-3-15/h4-11,13,15H,2-3,12H2,1H 3,(H,23,26)(H,24,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DFIVPUKCUPGZDQ-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 { 37, 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 "407.13036271" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H21N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "407.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC=C(C=C3)OCC4CC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC=C(C=C3)OCC4CC4" }, { 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 { 109, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "407.13036271" } }, 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 } } }