PC-Compounds ::= { { id { id cid 56028163 }, 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 }, element { s, o, o, o, n, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 27, 28, 28, 28, 29, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 15, 19, 14, 27, 29, 26, 10, 11, 14, 12, 13, 15, 15, 18, 22, 26, 55, 10, 12, 35, 36, 37, 38, 13, 39, 40, 41, 42, 43, 44, 16, 17, 45, 46, 20, 21, 19, 25, 47, 23, 48, 24, 49, 23, 24, 50, 51, 52, 53, 54, 27, 30, 29, 30, 31, 32, 56, 33, 57, 34, 58, 34, 59, 60 }, order { single, single, double, single, single, double, 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, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 162341, 10, -4 }, { 107619, 10, -4 }, { 46783, 10, -4 }, { 67619, 10, -4 }, { 122619, 10, -4 }, { 144525, 10, -4 }, { 15532, 10, -3 }, { 67619, 10, -4 }, { 136707, 10, -4 }, { 126958, 10, -4 }, { 126958, 10, -4 }, { 144525, 10, -4 }, { 136707, 10, -4 }, { 112619, 10, -4 }, { 153535, 10, -4 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 16523, 10, -3 }, { 169569, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 169969, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 141554, 10, -4 }, { 134017, 10, -4 }, { 126958, 10, -4 }, { 120913, 10, -4 }, { 120913, 10, -4 }, { 126958, 10, -4 }, { 15057, 10, -3 }, { 147215, 10, -4 }, { 134017, 10, -4 }, { 141554, 10, -4 }, { 113445, 10, -4 }, { 106542, 10, -4 }, { 175669, 10, -4 }, { 95719, 10, -4 }, { 95719, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 164509, 10, -4 }, { 172907, 10, -4 }, { 175428, 10, -4 }, { 64519, 10, -4 }, { 48709, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -3597, 10, -4 }, { -7657, 10, -4 }, { 10276, 10, -4 }, { 26984, 10, -4 }, { 1003, 10, -4 }, { -3997, 10, -4 }, { -18175, 10, -4 }, { 9663, 10, -4 }, { 12238, 10, -4 }, { 10013, 10, -4 }, { -8007, 10, -4 }, { 6003, 10, -4 }, { -10232, 10, -4 }, { 1003, 10, -4 }, { -8336, 10, -4 }, { 9663, 10, -4 }, { 9663, 10, -4 }, { -19518, 10, -4 }, { -10508, 10, -4 }, { 18324, 10, -4 }, { 1003, 10, -4 }, { 9663, 10, -4 }, { 18324, 10, -4 }, { 1003, 10, -4 }, { -28324, 10, -4 }, { 18324, 10, -4 }, { 18324, 10, -4 }, { 23324, 10, -4 }, { 13324, 10, -4 }, { 26371, 10, -4 }, { 28324, 10, -4 }, { 8323, 10, -4 }, { 23324, 10, -4 }, { 13324, 10, -4 }, { 16104, 10, -4 }, { 17824, 10, -4 }, { 16213, 10, -4 }, { 11392, 10, -4 }, { -9386, 10, -4 }, { -14207, 10, -4 }, { 4623, 10, -4 }, { 11589, 10, -4 }, { -15818, 10, -4 }, { -14098, 10, -4 }, { 11784, 10, -4 }, { 15769, 10, -4 }, { -9401, 10, -4 }, { 23693, 10, -4 }, { -4366, 10, -4 }, { 23693, 10, -4 }, { -4366, 10, -4 }, { -31261, 10, -4 }, { -33783, 10, -4 }, { -25386, 10, -4 }, { 4294, 10, -4 }, { 32264, 10, -4 }, { 34524, 10, -4 }, { 2123, 10, -4 }, { 26424, 10, -4 }, { 10224, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 7, 7, 17, 17, 18, 20, 21, 22, 22, 27, 28, 28, 28, 29, 31, 32, 33 }, aid2 { 15, 19, 27, 29, 15, 18, 20, 21, 19, 23, 24, 23, 24, 30, 29, 30, 31, 32, 33, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 716, 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 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 '00000371E07BB0004000000000000000000000000001624000003060 0000058000004801FC00001E04100000000C0CC5DE04B3D7D3C81448AC03A572740282F8A9652A 38098815DE6CC88E6632E4FDBF973928ECD613D8E9A798DFA2EE08000000000800001000000000 100000000000000000'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-[2-[4-(4-methylthiazol-2-yl)-1,4-diazepan-1-yl]-2-oxo -ethyl]phenyl]benzofuran-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-[2-[4-(4-methyl-2-thiazolyl)-1,4-diazepan-1-yl]-2-oxo ethyl]phenyl]-2-benzofurancarboxamide" }, { 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-[2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan -1-yl]-2-oxoethyl]phenyl]-1-benzofuran-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-[2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]- 2-oxoethyl]phenyl]-1-benzofuran-2-carboxamide" }, { 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-[2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]- 2-oxidanylidene-ethyl]phenyl]-1-benzofuran-2-carboxamide" }, { 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-[2-keto-2-[4-(4-methylthiazol-2-yl)-1,4-diazepan-1-yl ]ethyl]phenyl]coumarilamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H26N4O3S/c1-18-17-34-26(27-18)30-12-4-11-29(13 -14-30)24(31)15-19-7-9-21(10-8-19)28-25(32)23-16-20-5-2-3-6-22(20)33-23/h2-3,5 -10,16-17H,4,11-15H2,1H3,(H,28,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZNMIHFALBVIWQG-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 { 46, 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 "474.17256188" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H26N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "474.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CSC(=N1)N2CCCN(CC2)C(=O)CC3=CC=C(C=C3)NC(=O)C4=CC5=CC= CC=C5O4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CSC(=N1)N2CCCN(CC2)C(=O)CC3=CC=C(C=C3)NC(=O)C4=CC5=CC= CC=C5O4" }, { 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 { 107, 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 "474.17256188" } }, 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 } } }