PC-Compounds ::= { { id { id cid 53262913 }, 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, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 19, 20, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 20, 21, 14, 22, 26, 29, 9, 11, 14, 18, 21, 21, 22, 43, 9, 10, 30, 31, 32, 33, 11, 12, 13, 15, 34, 16, 35, 17, 16, 18, 36, 19, 37, 38, 20, 39, 40, 41, 42, 23, 24, 25, 27, 44, 28, 45, 27, 28, 46, 47, 48, 49, 50 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, 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 } }, 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 { { 55227, 10, -4 }, { 102925, 10, -4 }, { 40337, 10, -4 }, { 29945, 10, -4 }, { 106497, 10, -4 }, { 70009, 10, -4 }, { 5616, 10, -3 }, { 106497, 10, -4 }, { 112333, 10, -4 }, { 97035, 10, -4 }, { 97035, 10, -4 }, { 88374, 10, -4 }, { 88374, 10, -4 }, { 109604, 10, -4 }, { 79714, 10, -4 }, { 79714, 10, -4 }, { 119389, 10, -4 }, { 71054, 10, -4 }, { 122495, 10, -4 }, { 61919, 10, -4 }, { 60227, 10, -4 }, { 46215, 10, -4 }, { 42147, 10, -4 }, { 48025, 10, -4 }, { 32202, 10, -4 }, { 34013, 10, -4 }, { 43958, 10, -4 }, { 28135, 10, -4 }, { 2, 10, 0 }, { 111871, 10, -4 }, { 103987, 10, -4 }, { 116942, 10, -4 }, { 116942, 10, -4 }, { 88374, 10, -4 }, { 88374, 10, -4 }, { 74345, 10, -4 }, { 125527, 10, -4 }, { 119594, 10, -4 }, { 116602, 10, -4 }, { 124421, 10, -4 }, { 128389, 10, -4 }, { 6063, 10, -3 }, { 59804, 10, -4 }, { 54191, 10, -4 }, { 28558, 10, -4 }, { 47602, 10, -4 }, { 21969, 10, -4 }, { 20648, 10, -4 }, { 13834, 10, -4 }, { 19352, 10, -4 } }, y { { -6972, 10, -4 }, { -45332, 10, -4 }, { 3779, 10, -4 }, { 48411, 10, -4 }, { -28384, 10, -4 }, { -391, 10, -4 }, { 10824, 10, -4 }, { -12289, 10, -4 }, { -20336, 10, -4 }, { -15336, 10, -4 }, { -25336, 10, -4 }, { -10336, 10, -4 }, { -30336, 10, -4 }, { -37889, 10, -4 }, { -15336, 10, -4 }, { -25336, 10, -4 }, { -39951, 10, -4 }, { -10336, 10, -4 }, { -49456, 10, -4 }, { -14404, 10, -4 }, { 1688, 10, -4 }, { 11869, 10, -4 }, { 21004, 10, -4 }, { 29095, 10, -4 }, { 2205, 10, -3 }, { 39275, 10, -4 }, { 3823, 10, -3 }, { 31185, 10, -4 }, { 49456, 10, -4 }, { -9197, 10, -4 }, { -662, 10, -3 }, { -24483, 10, -4 }, { -16189, 10, -4 }, { -4136, 10, -4 }, { -36536, 10, -4 }, { -28436, 10, -4 }, { -39077, 10, -4 }, { -33754, 10, -4 }, { -51382, 10, -4 }, { -55349, 10, -4 }, { -4753, 10, -3 }, { -20468, 10, -4 }, { 1584, 10, -3 }, { 28446, 10, -4 }, { 17034, 10, -4 }, { 43246, 10, -4 }, { 31833, 10, -4 }, { 55622, 10, -4 }, { 50104, 10, -4 }, { 4329, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 10, 10, 11, 12, 13, 15, 18, 23, 23, 24, 25, 26, 26 }, aid2 { 20, 21, 18, 21, 11, 12, 13, 15, 16, 16, 20, 24, 25, 27, 28, 27, 28 } } } } } }, 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 { 596, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B3000400000000000000000000000000162C000003060 0000000000005801D000001E04100000000C0CC5DE06B3D793C81408AC032572740082F8A9652A 390988353E6CD88C26B2E4BD9B8431286CC713C8E9A798DCC2CE28000200000200005000040000 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 "4-methoxy-N-[4-(1-propanoylindolin-5-yl)thiazol-2-yl]benza mide" }, { 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 "4-methoxy-N-[4-[1-(1-oxopropyl)-2,3-dihydroindol-5-yl]-2-t hiazolyl]benzamide" }, { 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 "4-methoxy-N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)- 1,3-thiazol-2-yl]benzamide" }, { 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 "4-methoxy-N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thi azol-2-yl]benzamide" }, { 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 "4-methoxy-N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thi azol-2-yl]benzamide" }, { 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 "4-methoxy-N-[4-(1-propionylindolin-5-yl)thiazol-2-yl]benza mide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H21N3O3S/c1-3-20(26)25-11-10-16-12-15(6-9-19(1 6)25)18-13-29-22(23-18)24-21(27)14-4-7-17(28-2)8-5-14/h4-9,12-13H,3,10-11H2,1- 2H3,(H,23,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PIFHZYGNKJORDX-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 { 36, 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 "407.13036271" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H21N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "407.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC=C(C=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC=C(C=C4)OC" }, { 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 { 998, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, 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 } } }