PC-Compounds ::= { { id { id cid 55895228 }, 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 }, 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, 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, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 19, 19, 19, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 20, 24, 14, 18, 23, 29, 9, 11, 14, 18, 20, 43, 20, 21, 9, 10, 31, 32, 33, 34, 11, 12, 13, 15, 35, 16, 36, 17, 16, 18, 37, 19, 38, 39, 40, 41, 42, 22, 24, 23, 25, 26, 44, 27, 45, 28, 46, 28, 47, 48, 30, 49, 50, 51, 52, 53 }, order { single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, 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, 51, 52, 53 }, conformers { { x { { 39771, 10, -4 }, { 98098, 10, -4 }, { 66227, 10, -4 }, { 49836, 10, -4 }, { 10167, 10, -3 }, { 57567, 10, -4 }, { 47861, 10, -4 }, { 10167, 10, -3 }, { 107506, 10, -4 }, { 92208, 10, -4 }, { 92208, 10, -4 }, { 83548, 10, -4 }, { 83548, 10, -4 }, { 104777, 10, -4 }, { 74888, 10, -4 }, { 74888, 10, -4 }, { 114562, 10, -4 }, { 66227, 10, -4 }, { 117668, 10, -4 }, { 48907, 10, -4 }, { 3808, 10, -3 }, { 34013, 10, -4 }, { 3989, 10, -3 }, { 3308, 10, -3 }, { 24067, 10, -4 }, { 35823, 10, -4 }, { 2, 10, 0 }, { 25878, 10, -4 }, { 55714, 10, -4 }, { 65659, 10, -4 }, { 107044, 10, -4 }, { 9916, 10, -3 }, { 112115, 10, -4 }, { 112115, 10, -4 }, { 83548, 10, -4 }, { 83548, 10, -4 }, { 69518, 10, -4 }, { 1207, 10, -2 }, { 114768, 10, -4 }, { 111775, 10, -4 }, { 119595, 10, -4 }, { 123562, 10, -4 }, { 57567, 10, -4 }, { 26914, 10, -4 }, { 20423, 10, -4 }, { 39467, 10, -4 }, { 13834, 10, -4 }, { 23356, 10, -4 }, { 57422, 10, -4 }, { 50141, 10, -4 }, { 65011, 10, -4 }, { 71825, 10, -4 }, { 66307, 10, -4 } }, y { { -4223, 10, -4 }, { -35151, 10, -4 }, { 9845, 10, -4 }, { 28049, 10, -4 }, { -18203, 10, -4 }, { -5155, 10, -4 }, { 979, 10, -3 }, { -2108, 10, -4 }, { -10155, 10, -4 }, { -5155, 10, -4 }, { -15155, 10, -4 }, { -155, 10, -4 }, { -20155, 10, -4 }, { -27708, 10, -4 }, { -5155, 10, -4 }, { -15155, 10, -4 }, { -2977, 10, -3 }, { -155, 10, -4 }, { -39275, 10, -4 }, { -155, 10, -4 }, { 11869, 10, -4 }, { 21004, 10, -4 }, { 29095, 10, -4 }, { 3209, 10, -4 }, { 2205, 10, -3 }, { 3823, 10, -3 }, { 31185, 10, -4 }, { 39275, 10, -4 }, { 3614, 10, -3 }, { 35094, 10, -4 }, { 984, 10, -4 }, { 3561, 10, -4 }, { -14303, 10, -4 }, { -6008, 10, -4 }, { 6045, 10, -4 }, { -26355, 10, -4 }, { -18255, 10, -4 }, { -28897, 10, -4 }, { -23574, 10, -4 }, { -41201, 10, -4 }, { -45168, 10, -4 }, { -37349, 10, -4 }, { -11355, 10, -4 }, { 2561, 10, -4 }, { 17034, 10, -4 }, { 43246, 10, -4 }, { 31833, 10, -4 }, { 44939, 10, -4 }, { 42099, 10, -4 }, { 38857, 10, -4 }, { 28928, 10, -4 }, { 34446, 10, -4 }, { 4126, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 10, 10, 11, 12, 13, 15, 21, 22, 22, 23, 25, 26, 27 }, aid2 { 20, 24, 20, 21, 11, 12, 13, 15, 16, 16, 24, 23, 25, 26, 27, 28, 28 } } } } } }, 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 { 619, 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 0000000000005801D000001E04100000000C0CE5DE06B3D793C81408AC032572740082F8A9652A 390988353E6CD88C26B2E4BD9B863928EEC713C8E9A798C9E09E08000200000A00001000040000 140000000000000000'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-ethoxyphenyl)thiazol-2-yl]-1-propanoyl-indoline-5- 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-ethoxyphenyl)-2-thiazolyl]-1-(1-oxopropyl)-2,3-dih ydroindole-5-carboxamide" }, { 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-ethoxyphenyl)-1,3-thiazol-2-yl]-1-propanoyl -2,3-dihydroindole-5-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-ethoxyphenyl)-1,3-thiazol-2-yl]-1-propanoyl-2,3-di hydroindole-5-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-ethoxyphenyl)-1,3-thiazol-2-yl]-1-propanoyl-2,3-di hydroindole-5-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-o-phenetylthiazol-2-yl)-1-propionyl-indoline-5-carbox amide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H23N3O3S/c1-3-21(27)26-12-11-15-13-16(9-10-19( 15)26)22(28)25-23-24-18(14-30-23)17-7-5-6-8-20(17)29-4-2/h5-10,13-14H,3-4,11-1 2H2,1-2H3,(H,24,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GSWQPYKITAWLAC-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "421.14601278" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H23N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "421.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(=O)N1CCC2=C1C=CC(=C2)C(=O)NC3=NC(=CS3)C4=CC=CC=C4OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(=O)N1CCC2=C1C=CC(=C2)C(=O)NC3=NC(=CS3)C4=CC=CC=C4OCC" }, { 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 "421.14601278" } }, count { heavy-atom 30, 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 } } }