PC-Compounds ::= { { id { id cid 3226507 }, 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 }, 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, 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, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 21, 21, 21, 22, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 22, 23, 13, 24, 28, 31, 8, 11, 13, 20, 23, 23, 24, 49, 9, 12, 32, 10, 33, 34, 11, 14, 15, 35, 36, 37, 17, 16, 38, 18, 39, 18, 20, 19, 40, 41, 42, 21, 43, 44, 22, 45, 46, 47, 48, 25, 26, 27, 28, 50, 29, 51, 30, 30, 52, 53, 54, 55, 56 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 32, parity any, type tetrahedral } }, 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 }, conformers { { x { { 47092, 10, -4 }, { 9479, 10, -3 }, { 32202, 10, -4 }, { 41701, 10, -4 }, { 98362, 10, -4 }, { 61874, 10, -4 }, { 48025, 10, -4 }, { 104198, 10, -4 }, { 98362, 10, -4 }, { 889, 10, -2 }, { 889, 10, -2 }, { 114198, 10, -4 }, { 101469, 10, -4 }, { 8024, 10, -3 }, { 8024, 10, -3 }, { 7158, 10, -3 }, { 111254, 10, -4 }, { 7158, 10, -3 }, { 114361, 10, -4 }, { 62919, 10, -4 }, { 124146, 10, -4 }, { 53784, 10, -4 }, { 52092, 10, -4 }, { 3808, 10, -3 }, { 34013, 10, -4 }, { 3989, 10, -3 }, { 24067, 10, -4 }, { 35823, 10, -4 }, { 2, 10, 0 }, { 25878, 10, -4 }, { 37634, 10, -4 }, { 107015, 10, -4 }, { 103736, 10, -4 }, { 95852, 10, -4 }, { 114198, 10, -4 }, { 120398, 10, -4 }, { 114198, 10, -4 }, { 8024, 10, -3 }, { 8024, 10, -3 }, { 117392, 10, -4 }, { 11146, 10, -3 }, { 6621, 10, -3 }, { 108222, 10, -4 }, { 114155, 10, -4 }, { 122867, 10, -4 }, { 130212, 10, -4 }, { 125424, 10, -4 }, { 52495, 10, -4 }, { 51669, 10, -4 }, { 46056, 10, -4 }, { 20423, 10, -4 }, { 13834, 10, -4 }, { 23356, 10, -4 }, { 43298, 10, -4 }, { 35112, 10, -4 }, { 3197, 10, -3 } }, y { { -8941, 10, -4 }, { -473, 10, -2 }, { 181, 10, -3 }, { 44352, 10, -4 }, { -30352, 10, -4 }, { -236, 10, -3 }, { 8855, 10, -4 }, { -22305, 10, -4 }, { -14258, 10, -4 }, { -17305, 10, -4 }, { -27305, 10, -4 }, { -22305, 10, -4 }, { -39857, 10, -4 }, { -12305, 10, -4 }, { -32305, 10, -4 }, { -17305, 10, -4 }, { -4192, 10, -3 }, { -27305, 10, -4 }, { -51425, 10, -4 }, { -12305, 10, -4 }, { -53487, 10, -4 }, { -16372, 10, -4 }, { -281, 10, -4 }, { 99, 10, -2 }, { 19036, 10, -4 }, { 27126, 10, -4 }, { 20081, 10, -4 }, { 36261, 10, -4 }, { 29216, 10, -4 }, { 37307, 10, -4 }, { 53487, 10, -4 }, { -27828, 10, -4 }, { -11165, 10, -4 }, { -8588, 10, -4 }, { -28505, 10, -4 }, { -22305, 10, -4 }, { -16105, 10, -4 }, { -6105, 10, -4 }, { -38505, 10, -4 }, { -41046, 10, -4 }, { -35723, 10, -4 }, { -30405, 10, -4 }, { -52298, 10, -4 }, { -57621, 10, -4 }, { -59554, 10, -4 }, { -54765, 10, -4 }, { -4742, 10, -3 }, { -22437, 10, -4 }, { 13871, 10, -4 }, { 26478, 10, -4 }, { 15065, 10, -4 }, { 29864, 10, -4 }, { 42971, 10, -4 }, { 56009, 10, -4 }, { 59151, 10, -4 }, { 50965, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 8, 10, 10, 11, 14, 15, 16, 20, 25, 25, 26, 27, 28, 29 }, aid2 { 22, 23, 20, 23, 12, 11, 14, 15, 16, 18, 18, 22, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 648, 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 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 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 6 }, { 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 '00000371E07B3000400000000000000000000000000162C000003060 0000000000005801D000001E04100000000C2CC5DE06B3D793C81408AC032572740082F8A9652A 390988353E6CD88C26B2E4BD9B8431286CC713C8E9A7BAC8D08E08000300000200001000060000 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-butanoyl-2-methyl-indolin-5-yl)thiazol-2-yl]-3-met hoxy-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 "3-methoxy-N-[4-[2-methyl-1-(1-oxobutyl)-2,3-dihydroindol-5 -yl]-2-thiazolyl]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-(1-butanoyl-2-methyl-2,3-dihydroindol-5-yl)-1, 3-thiazol-2-yl]-3-methoxybenzamide" }, { 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-butanoyl-2-methyl-2,3-dihydroindol-5-yl)-1,3-thiaz ol-2-yl]-3-methoxybenzamide" }, { 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-butanoyl-2-methyl-2,3-dihydroindol-5-yl)-1,3-thiaz ol-2-yl]-3-methoxy-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-(1-butyryl-2-methyl-indolin-5-yl)thiazol-2-yl]-3-meth oxy-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/C24H25N3O3S/c1-4-6-22(28)27-15(2)11-18-12-16(9-10 -21(18)27)20-14-31-24(25-20)26-23(29)17-7-5-8-19(13-17)30-3/h5,7-10,12-15H,4,6 ,11H2,1-3H3,(H,25,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XEPQTDMCTAEZJX-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 { 44, 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 "435.16166284" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H25N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "435.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(=O)N1C(CC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC=C4)O C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(=O)N1C(CC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC=C4)O C)C" }, { 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 { 998, 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 "435.16166284" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }