PC-Compounds ::= { { id { id cid 56243804 }, 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 }, element { s, o, 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, 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, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25, 25, 27, 28, 30, 31, 32, 32, 33, 33, 34 }, aid2 { 28, 29, 14, 26, 31, 34, 30, 10, 13, 14, 22, 26, 47, 27, 29, 29, 30, 51, 11, 35, 36, 12, 37, 38, 13, 15, 16, 17, 18, 39, 19, 40, 20, 21, 19, 41, 42, 23, 43, 24, 44, 23, 24, 45, 46, 26, 27, 48, 49, 28, 50, 31, 32, 33, 52, 34, 53, 54 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, 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, 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 }, conformers { { x { { 105056, 10, -4 }, { 43211, 10, -4 }, { 85458, 10, -4 }, { 139239, 10, -4 }, { 112505, 10, -4 }, { 46783, 10, -4 }, { 8903, 10, -3 }, { 114544, 10, -4 }, { 122661, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 59674, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 62781, 10, -4 }, { 66353, 10, -4 }, { 79244, 10, -4 }, { 72566, 10, -4 }, { 76138, 10, -4 }, { 101921, 10, -4 }, { 92136, 10, -4 }, { 105028, 10, -4 }, { 99164, 10, -4 }, { 114561, 10, -4 }, { 121633, 10, -4 }, { 129734, 10, -4 }, { 129751, 10, -4 }, { 139267, 10, -4 }, { 145131, 10, -4 }, { 57227, 10, -4 }, { 57227, 10, -4 }, { 52156, 10, -4 }, { 44272, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 5864, 10, -3 }, { 64427, 10, -4 }, { 74492, 10, -4 }, { 80279, 10, -4 }, { 9317, 10, -3 }, { 108059, 10, -4 }, { 102127, 10, -4 }, { 92964, 10, -4 }, { 128321, 10, -4 }, { 124741, 10, -4 }, { 141193, 10, -4 }, { 151331, 10, -4 } }, y { { -20706, 10, -4 }, { 17352, 10, -4 }, { -402, 10, -4 }, { -36168, 10, -4 }, { -37494, 10, -4 }, { 34301, 10, -4 }, { 16547, 10, -4 }, { -76, 10, -2 }, { -23463, 10, -4 }, { 42348, 10, -4 }, { 50395, 10, -4 }, { 47348, 10, -4 }, { 37348, 10, -4 }, { 24796, 10, -4 }, { 52348, 10, -4 }, { 32348, 10, -4 }, { 22733, 10, -4 }, { 47348, 10, -4 }, { 37348, 10, -4 }, { 13228, 10, -4 }, { 30176, 10, -4 }, { 18609, 10, -4 }, { 11166, 10, -4 }, { 28114, 10, -4 }, { 4979, 10, -4 }, { 7042, 10, -4 }, { -4526, 10, -4 }, { -12626, 10, -4 }, { -176, 10, -2 }, { -3341, 10, -3 }, { -39274, 10, -4 }, { -49274, 10, -4 }, { -52348, 10, -4 }, { -44248, 10, -4 }, { 38201, 10, -4 }, { 46495, 10, -4 }, { 53488, 10, -4 }, { 56064, 10, -4 }, { 58548, 10, -4 }, { 26148, 10, -4 }, { 50448, 10, -4 }, { 34248, 10, -4 }, { 8613, 10, -4 }, { 3607, 10, -3 }, { 5273, 10, -4 }, { 32729, 10, -4 }, { 21161, 10, -4 }, { 5853, 10, -4 }, { 11176, 10, -4 }, { -12637, 10, -4 }, { -20932, 10, -4 }, { -52927, 10, -4 }, { -58241, 10, -4 }, { -44237, 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, aromatic }, aid1 { 1, 1, 4, 4, 8, 8, 12, 12, 13, 15, 16, 17, 17, 18, 20, 21, 22, 22, 27, 31, 32, 33 }, aid2 { 28, 29, 31, 34, 27, 29, 13, 15, 16, 18, 19, 20, 21, 19, 23, 24, 23, 24, 28, 32, 33, 34 } } } } } }, 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 { 759, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 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 "2021.10.14" }, value binary '00000371E07BB800400000000000000000000000000162C480003060 0000000000005801F400001E04100000000C0CE5DE06B1D593C81448AC03AD72F40282F8A9652A 39098815FE6CC88E263AE4FDBF873928ECD713D8E9A7989F829E08000000000200001000000000 040000000000000000'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 "N-[4-[2-[4-(indoline-1-carbonyl)anilino]-2-oxo-ethyl]thiaz ol-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 "2021.10.14" }, value sval "N-[4-[2-[4-[2,3-dihydroindol-1-yl(oxo)methyl]anilino]-2-ox oethyl]-2-thiazolyl]-2-furancarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[2-[4-(2,3-dihydroindole-1-carbonyl)anilino]-2 -oxoethyl]-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 "2021.10.14" }, value sval "N-[4-[2-[4-(2,3-dihydroindole-1-carbonyl)anilino]-2-oxoeth yl]-1,3-thiazol-2-yl]furan-2-carboxamide" }, { 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 "N-[4-[2-[[4-(2,3-dihydroindol-1-ylcarbonyl)phenyl]amino]-2 -oxidanylidene-ethyl]-1,3-thiazol-2-yl]furan-2-carboxamide" }, { 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 "N-[4-[2-[4-(indoline-1-carbonyl)anilino]-2-keto-ethyl]thia zol-2-yl]-2-furamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H20N4O4S/c30-22(14-19-15-34-25(27-19)28-23(31) 21-6-3-13-33-21)26-18-9-7-17(8-10-18)24(32)29-12-11-16-4-1-2-5-20(16)29/h1-10, 13,15H,11-12,14H2,(H,26,30)(H,27,28,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LIWLNSBOQPMWFK-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 { 34, 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 "472.12052631" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H20N4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "472.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(C2=CC=CC=C21)C(=O)C3=CC=C(C=C3)NC(=O)CC4=CSC(=N4)NC(= O)C5=CC=CO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(C2=CC=CC=C21)C(=O)C3=CC=C(C=C3)NC(=O)CC4=CSC(=N4)NC(= O)C5=CC=CO5" }, { 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 { 133, 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 "472.12052631" } }, 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 } } }