PC-Compounds ::= { { id { id cid 22394485 }, 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 }, element { cl, s, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 26, 26, 27, 28, 29, 29, 30, 30 }, aid2 { 31, 28, 31, 16, 9, 27, 25, 49, 25, 11, 14, 15, 13, 16, 35, 23, 16, 18, 19, 20, 12, 13, 17, 21, 22, 17, 25, 23, 32, 33, 34, 36, 37, 38, 39, 40, 41, 42, 43, 44, 24, 45, 24, 46, 26, 47, 27, 48, 28, 29, 30, 50, 31, 51 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 71828, 10, -4 }, { 70864, 10, -4 }, { 2134, 10, -3 }, { 82125, 10, -4 }, { 71279, 10, -4 }, { 79939, 10, -4 }, { 56783, 10, -4 }, { 3866, 10, -3 }, { 7711, 10, -3 }, { 3, 10, 0 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 62619, 10, -4 }, { 59889, 10, -4 }, { 3, 10, 0 }, { 56783, 10, -4 }, { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 67332, 10, -4 }, { 3, 10, 0 }, { 71279, 10, -4 }, { 66304, 10, -4 }, { 75447, 10, -4 }, { 77543, 10, -4 }, { 86685, 10, -4 }, { 85657, 10, -4 }, { 75879, 10, -4 }, { 53693, 10, -4 }, { 65083, 10, -4 }, { 58709, 10, -4 }, { 4403, 10, -3 }, { 238, 10, -2 }, { 3, 10, 0 }, { 362, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 4, 10, 0 }, { 462, 10, -2 }, { 4, 10, 0 }, { 3866, 10, -3 }, { 24631, 10, -4 }, { 24631, 10, -4 }, { 6094, 10, -3 }, { 6591, 10, -3 }, { 92049, 10, -4 }, { 90272, 10, -4 } }, y { { -45672, 10, -4 }, { -27878, 10, -4 }, { 7572, 10, -4 }, { -3214, 10, -4 }, { 42572, 10, -4 }, { 27572, 10, -4 }, { 19525, 10, -4 }, { 7572, 10, -4 }, { 5437, 10, -4 }, { -7428, 10, -4 }, { 22572, 10, -4 }, { 32572, 10, -4 }, { 17572, 10, -4 }, { 27572, 10, -4 }, { 1002, 10, -3 }, { 2572, 10, -4 }, { 3562, 10, -3 }, { -17428, 10, -4 }, { -7428, 10, -4 }, { -7428, 10, -4 }, { 37572, 10, -4 }, { 22572, 10, -4 }, { 3341, 10, -4 }, { 32572, 10, -4 }, { 32572, 10, -4 }, { -6606, 10, -4 }, { -10657, 10, -4 }, { -20435, 10, -4 }, { -24487, 10, -4 }, { -34434, 10, -4 }, { -3653, 10, -3 }, { 10225, 10, -4 }, { 13405, 10, -4 }, { 41513, 10, -4 }, { 4472, 10, -4 }, { -17428, 10, -4 }, { -23628, 10, -4 }, { -17428, 10, -4 }, { -1228, 10, -4 }, { -7428, 10, -4 }, { -13628, 10, -4 }, { -13628, 10, -4 }, { -7428, 10, -4 }, { -1228, 10, -4 }, { 43772, 10, -4 }, { 19472, 10, -4 }, { 35672, 10, -4 }, { -9715, 10, -4 }, { 45672, 10, -4 }, { -21377, 10, -4 }, { -38574, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 7, 7, 9, 11, 11, 12, 12, 13, 14, 21, 22, 23, 26, 28, 29, 30 }, aid2 { 28, 31, 9, 27, 11, 14, 23, 12, 13, 17, 21, 22, 17, 24, 24, 26, 27, 29, 30, 31 } } } } } }, 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 { 69, 10, 1 } }, { 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 2 }, { 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 '00000371E07B3800440000000000000000000000000162C480003000 0000000000005801FE00001E06140800000E0EC1DE2432CDF3DC1208AD03A5F25E048380A0273F 3068D839BE7EDA0A66FAE197B394718866D419F8D9C7BCD9A39E00000040000200200000008000 040040000000000000'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-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-7-(2,2-dim ethylpropanoylamino)indole-2-carboxylic acid" }, { 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-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-7-[(2,2 -dimethyl-1-oxopropyl)amino]-2-indolecarboxylic acid" }, { 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-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-(2 ,2-dimethylpropanoylamino)indole-2-carboxylic acid" }, { 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-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-(2 ,2-dimethylpropanoylamino)indole-2-carboxylic acid" }, { 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-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7 -(2,2-dimethylpropanoylamino)indole-2-carboxylic acid" }, { 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-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-7-(pivaloy lamino)indole-2-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H20ClN3O4S/c1-22(2,3)21(29)24-14-6-4-5-12-9-15 (20(27)28)26(19(12)14)11-13-10-16(30-25-13)17-7-8-18(23)31-17/h4-10H,11H2,1-3H 3,(H,24,29)(H,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LANMPSGPVZJQMW-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 { 49, 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 "457.0863050" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H20ClN3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "457.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)C(=O)NC1=CC=CC2=C1N(C(=C2)C(=O)O)CC3=NOC(=C3)C4=CC =C(S4)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)C(=O)NC1=CC=CC2=C1N(C(=C2)C(=O)O)CC3=NOC(=C3)C4=CC =C(S4)Cl" }, { 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 { 126, 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 "457.0863050" } }, count { heavy-atom 31, 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 } } }