PC-Compounds ::= { { id { id cid 53347949 }, 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 }, element { 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, 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, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 19, 20, 22, 25, 21, 7, 8, 10, 17, 20, 20, 21, 39, 9, 14, 11, 26, 27, 12, 13, 12, 28, 18, 29, 30, 31, 15, 32, 16, 33, 16, 17, 34, 19, 35, 36, 37, 38, 22, 23, 24, 40, 25, 41, 42 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 66595, 10, -4 }, { 29136, 10, -4 }, { 49839, 10, -4 }, { 112865, 10, -4 }, { 68286, 10, -4 }, { 5165, 10, -3 }, { 103403, 10, -4 }, { 115971, 10, -4 }, { 103403, 10, -4 }, { 118701, 10, -4 }, { 125756, 10, -4 }, { 112865, 10, -4 }, { 94742, 10, -4 }, { 94742, 10, -4 }, { 86082, 10, -4 }, { 86082, 10, -4 }, { 77422, 10, -4 }, { 128863, 10, -4 }, { 76376, 10, -4 }, { 61595, 10, -4 }, { 45772, 10, -4 }, { 35827, 10, -4 }, { 30827, 10, -4 }, { 21045, 10, -4 }, { 2, 10, 0 }, { 109833, 10, -4 }, { 115766, 10, -4 }, { 124901, 10, -4 }, { 131895, 10, -4 }, { 125962, 10, -4 }, { 114791, 10, -4 }, { 94742, 10, -4 }, { 94742, 10, -4 }, { 80713, 10, -4 }, { 12297, 10, -3 }, { 130789, 10, -4 }, { 134756, 10, -4 }, { 80984, 10, -4 }, { 49128, 10, -4 }, { 33348, 10, -4 }, { 16438, 10, -4 }, { 14631, 10, -4 } }, y { { 21812, 10, -4 }, { 26583, 10, -4 }, { 29332, 10, -4 }, { -826, 10, -3 }, { 572, 10, -3 }, { 12106, 10, -4 }, { -5212, 10, -4 }, { -17765, 10, -4 }, { 4788, 10, -4 }, { -212, 10, -4 }, { -19827, 10, -4 }, { 7835, 10, -4 }, { 9788, 10, -4 }, { -10212, 10, -4 }, { 4788, 10, -4 }, { -5212, 10, -4 }, { 9788, 10, -4 }, { -29332, 10, -4 }, { 19733, 10, -4 }, { 13152, 10, -4 }, { 20197, 10, -4 }, { 19151, 10, -4 }, { 10491, 10, -4 }, { 1257, 10, -3 }, { 22516, 10, -4 }, { -18638, 10, -4 }, { -23961, 10, -4 }, { -212, 10, -4 }, { -18954, 10, -4 }, { -1363, 10, -3 }, { 13728, 10, -4 }, { 15988, 10, -4 }, { -16412, 10, -4 }, { -8312, 10, -4 }, { -31258, 10, -4 }, { -35225, 10, -4 }, { -27406, 10, -4 }, { 23882, 10, -4 }, { 6443, 10, -4 }, { 4827, 10, -4 }, { 8422, 10, -4 }, { 25616, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 4, 4, 5, 5, 7, 7, 9, 9, 10, 13, 14, 15, 17, 22, 23, 24 }, aid2 { 19, 20, 22, 25, 7, 10, 17, 20, 9, 14, 12, 13, 12, 15, 16, 16, 19, 23, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 478, 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 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 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 '00000371E07B3000400000000000000000000000000162C480003000 0000000000005801FE00001E04100000000C0CE5DE06BFD5F3CC1448AC03BD77F40282F8A9752A 3909D835FE6CD88E26F2E4BDBF873928ECC113D8E9A79897C20E08000200000200001000040000 040000000000000000'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-(1-propylindol-5-yl)thiazol-2-yl]furan-2-carboxamide" }, { 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-(1-propyl-5-indolyl)-2-thiazolyl]-2-furancarboxamide" }, { 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-(1-propylindol-5-yl)-1,3-thiazol-2-yl]furan-2- carboxamide" }, { 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-(1-propylindol-5-yl)-1,3-thiazol-2-yl]furan-2-carboxa mide" }, { 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-(1-propylindol-5-yl)-1,3-thiazol-2-yl]furan-2-carboxa mide" }, { 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-(1-propylindol-5-yl)thiazol-2-yl]-2-furamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H17N3O2S/c1-2-8-22-9-7-14-11-13(5-6-16(14)22)1 5-12-25-19(20-15)21-18(23)17-4-3-10-24-17/h3-7,9-12H,2,8H2,1H3,(H,20,21,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GAIRLQDYPNXPGG-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 { 41, 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 "351.10414797" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H17N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "351.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCN1C=CC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCN1C=CC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4" }, { 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 { 883, 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 "351.10414797" } }, count { heavy-atom 25, 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 } } }