PC-Compounds ::= { { id { id cid 34272304 }, 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 }, element { s, 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, 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, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 27 }, aid2 { 19, 20, 14, 26, 27, 7, 10, 14, 17, 20, 20, 21, 41, 8, 11, 28, 9, 29, 30, 10, 12, 13, 31, 32, 33, 15, 34, 16, 35, 18, 16, 17, 36, 19, 37, 38, 39, 40, 22, 23, 24, 42, 25, 43, 26, 44, 26, 45, 46, 47, 48 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 11, below 28, parity clockwise, 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 }, conformers { { x { { 62916, 10, -4 }, { 110614, 10, -4 }, { 24067, 10, -4 }, { 114185, 10, -4 }, { 77697, 10, -4 }, { 63848, 10, -4 }, { 120021, 10, -4 }, { 114185, 10, -4 }, { 104723, 10, -4 }, { 104723, 10, -4 }, { 130021, 10, -4 }, { 96063, 10, -4 }, { 96063, 10, -4 }, { 117292, 10, -4 }, { 87403, 10, -4 }, { 87403, 10, -4 }, { 78742, 10, -4 }, { 127077, 10, -4 }, { 69607, 10, -4 }, { 67916, 10, -4 }, { 53903, 10, -4 }, { 48025, 10, -4 }, { 49836, 10, -4 }, { 3808, 10, -3 }, { 3989, 10, -3 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 122839, 10, -4 }, { 119559, 10, -4 }, { 111675, 10, -4 }, { 130021, 10, -4 }, { 136221, 10, -4 }, { 130021, 10, -4 }, { 96063, 10, -4 }, { 96063, 10, -4 }, { 82033, 10, -4 }, { 125798, 10, -4 }, { 133144, 10, -4 }, { 128356, 10, -4 }, { 68318, 10, -4 }, { 67492, 10, -4 }, { 50547, 10, -4 }, { 5348, 10, -3 }, { 34436, 10, -4 }, { 37369, 10, -4 }, { 25664, 10, -4 }, { 17478, 10, -4 }, { 14336, 10, -4 } }, y { { 3624, 10, -4 }, { -34736, 10, -4 }, { 256, 10, -2 }, { -17788, 10, -4 }, { 10205, 10, -4 }, { 21419, 10, -4 }, { -974, 10, -3 }, { -1693, 10, -4 }, { -474, 10, -3 }, { -1474, 10, -3 }, { -974, 10, -3 }, { 26, 10, -3 }, { -1974, 10, -3 }, { -27293, 10, -4 }, { -474, 10, -3 }, { -1474, 10, -3 }, { 26, 10, -3 }, { -29355, 10, -4 }, { -3808, 10, -4 }, { 12284, 10, -4 }, { 22465, 10, -4 }, { 14374, 10, -4 }, { 316, 10, -2 }, { 1542, 10, -3 }, { 32645, 10, -4 }, { 24555, 10, -4 }, { 34736, 10, -4 }, { -15263, 10, -4 }, { 1399, 10, -4 }, { 3976, 10, -4 }, { -1594, 10, -3 }, { -974, 10, -3 }, { -354, 10, -3 }, { 646, 10, -3 }, { -2594, 10, -3 }, { -1784, 10, -3 }, { -35422, 10, -4 }, { -30634, 10, -4 }, { -23288, 10, -4 }, { -9872, 10, -4 }, { 26435, 10, -4 }, { 871, 10, -3 }, { 36616, 10, -4 }, { 10404, 10, -4 }, { 38309, 10, -4 }, { 37258, 10, -4 }, { 404, 10, -2 }, { 32214, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 7, 9, 9, 10, 12, 13, 15, 17, 21, 21, 22, 23, 24, 25 }, aid2 { 19, 20, 17, 20, 11, 10, 12, 13, 15, 16, 16, 19, 22, 23, 24, 25, 26, 26 } } } } } }, 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 { 526, 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 4 }, { 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 0000000000005801D000001E04100000000C2CC5DE06B3D793C81408AC032572740082F8A9612A 390988343E6C988C26A2E4B99B8430286CD613C8E827B0C0C00E08400200000200001080040000 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 "1-[(2R)-5-[2-(4-methoxyanilino)thiazol-4-yl]-2-methyl-indo lin-1-yl]ethanone" }, { 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 "1-[(2R)-5-[2-(4-methoxyanilino)-4-thiazolyl]-2-methyl-2,3- dihydroindol-1-yl]ethanone" }, { 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 "1-[(2R)-5-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-2 -methyl-2,3-dihydroindol-1-yl]ethanone" }, { 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 "1-[(2R)-5-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-2-methyl -2,3-dihydroindol-1-yl]ethanone" }, { 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 "1-[(2R)-5-[2-[(4-methoxyphenyl)amino]-1,3-thiazol-4-yl]-2- methyl-2,3-dihydroindol-1-yl]ethanone" }, { 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 "1-[(2R)-2-methyl-5-[2-(p-anisidino)thiazol-4-yl]indolin-1- yl]ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H21N3O2S/c1-13-10-16-11-15(4-9-20(16)24(13)14( 2)25)19-12-27-21(23-19)22-17-5-7-18(26-3)8-6-17/h4-9,11-13H,10H2,1-3H3,(H,22,2 3)/t13-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WVMBTMRXTBRUKF-CYBMUJFWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 43, 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 "379.13544809" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H21N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "379.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC2=C(N1C(=O)C)C=CC(=C2)C3=CSC(=N3)NC4=CC=C(C=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@@H]1CC2=C(N1C(=O)C)C=CC(=C2)C3=CSC(=N3)NC4=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 "2021.05.07" }, value fval { 827, 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 "379.13544809" } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }