PC-Compounds ::= { { id { id cid 23033425 }, 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, 55, 56, 57, 58, 59, 60 }, element { cl, s, o, o, o, o, o, o, n, 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, 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, 3, 4, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 34, 34, 35, 37, 38, 38, 39, 39 }, aid2 { 40, 37, 40, 20, 24, 13, 35, 23, 25, 36, 60, 36, 11, 14, 18, 17, 19, 23, 16, 25, 28, 54, 26, 15, 22, 16, 21, 25, 20, 41, 42, 26, 43, 44, 30, 31, 45, 46, 27, 47, 29, 48, 24, 49, 50, 34, 29, 36, 32, 33, 51, 32, 52, 33, 53, 55, 56, 35, 57, 37, 38, 39, 58, 40, 59 }, order { single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 126907, 10, -4 }, { 113038, 10, -4 }, { 101004, 10, -4 }, { 98453, 10, -4 }, { 111254, 10, -4 }, { 65901, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 69473, 10, -4 }, { 94791, 10, -4 }, { 75309, 10, -4 }, { 82364, 10, -4 }, { 89784, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 69473, 10, -4 }, { 88112, 10, -4 }, { 72579, 10, -4 }, { 91684, 10, -4 }, { 91219, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 104576, 10, -4 }, { 107682, 10, -4 }, { 72579, 10, -4 }, { 82364, 10, -4 }, { 4269, 10, -3 }, { 85471, 10, -4 }, { 4269, 10, -3 }, { 81899, 10, -4 }, { 98363, 10, -4 }, { 78792, 10, -4 }, { 95256, 10, -4 }, { 86447, 10, -4 }, { 96391, 10, -4 }, { 3403, 10, -3 }, { 103095, 10, -4 }, { 101033, 10, -4 }, { 109702, 10, -4 }, { 117122, 10, -4 }, { 82643, 10, -4 }, { 84287, 10, -4 }, { 66441, 10, -4 }, { 72374, 10, -4 }, { 91013, 10, -4 }, { 85081, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 113152, 10, -4 }, { 111508, 10, -4 }, { 3732, 10, -3 }, { 77758, 10, -4 }, { 104429, 10, -4 }, { 86505, 10, -4 }, { 72726, 10, -4 }, { 99397, 10, -4 }, { 83357, 10, -4 }, { 95373, 10, -4 }, { 11036, 10, -3 }, { 2, 10, 0 } }, y { { -58616, 10, -4 }, { -47426, 10, -4 }, { 63258, 10, -4 }, { -31283, 10, -4 }, { 38867, 10, -4 }, { 11608, 10, -4 }, { -8388, 10, -4 }, { 6612, 10, -4 }, { -21435, 10, -4 }, { 44248, 10, -4 }, { -13388, 10, -4 }, { 6227, 10, -4 }, { -26298, 10, -4 }, { -18388, 10, -4 }, { -8388, 10, -4 }, { -534, 10, -3 }, { 51691, 10, -4 }, { -3094, 10, -3 }, { 34743, 10, -4 }, { 61196, 10, -4 }, { -3388, 10, -4 }, { -23388, 10, -4 }, { 4631, 10, -3 }, { 55815, 10, -4 }, { 4165, 10, -4 }, { -33002, 10, -4 }, { -8388, 10, -4 }, { 15732, 10, -4 }, { -18388, 10, -4 }, { 3268, 10, -3 }, { 273, 10, -2 }, { 23175, 10, -4 }, { 17794, 10, -4 }, { -42131, 10, -4 }, { -41068, 10, -4 }, { -3388, 10, -4 }, { -48488, 10, -4 }, { -58273, 10, -4 }, { -63258, 10, -4 }, { -56554, 10, -4 }, { 54611, 10, -4 }, { 46812, 10, -4 }, { -31814, 10, -4 }, { -37137, 10, -4 }, { 67393, 10, -4 }, { 6207, 10, -3 }, { 2812, 10, -4 }, { -29588, 10, -4 }, { 52895, 10, -4 }, { 60694, 10, -4 }, { -21488, 10, -4 }, { 37295, 10, -4 }, { 28578, 10, -4 }, { 1612, 10, -4 }, { 21897, 10, -4 }, { 1318, 10, -3 }, { -47505, 10, -4 }, { -60805, 10, -4 }, { -69423, 10, -4 }, { -5288, 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, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 9, 9, 11, 13, 14, 14, 15, 15, 19, 19, 21, 22, 26, 27, 28, 28, 30, 31, 34, 37, 38, 39 }, aid2 { 37, 40, 13, 35, 11, 14, 16, 26, 15, 22, 16, 21, 30, 31, 27, 29, 34, 29, 32, 33, 32, 33, 35, 38, 39, 40 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 956, 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 9 }, { 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 7 }, { 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 '00000371E07BB800440000000000000000000000000162C480003C60 8000000000005801FE00001E061C0800000C0EE1DE2630CDF3D80608AF03A5F25E0293048027AF 1078D839FE6EDA0A66BAE1D7D797F58866DE19F8D9C7BCD9E39E08008200000200001001040000 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-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-3-[[4-(3-o xomorpholin-4-yl)phenyl]carbamoyl]indazole-5-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]-3-[oxo- [4-(3-oxo-4-morpholinyl)anilino]methyl]-5-indazolecarboxylic 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]-3-[[ 4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]indazole-5-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]-3-[[ 4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]indazole-5-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]-3 -[[4-(3-oxidanylidenemorpholin-4-yl)phenyl]carbamoyl]indazole-5-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]-3-[[4-(3-k etomorpholino)phenyl]carbamoyl]indazole-5-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/C27H20ClN5O6S/c28-23-8-7-22(40-23)21-12-17(31-39- 21)13-33-20-6-1-15(27(36)37)11-19(20)25(30-33)26(35)29-16-2-4-18(5-3-16)32-9-1 0-38-14-24(32)34/h1-8,11-12H,9-10,13-14H2,(H,29,35)(H,36,37)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KYCVIEGEURDDFL-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 { 37, 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 "577.0822822" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H20ClN5O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "578.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COCC(=O)N1C2=CC=C(C=C2)NC(=O)C3=NN(C4=C3C=C(C=C4)C(=O)O) CC5=NOC(=C5)C6=CC=C(S6)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COCC(=O)N1C2=CC=C(C=C2)NC(=O)C3=NN(C4=C3C=C(C=C4)C(=O)O) CC5=NOC(=C5)C6=CC=C(S6)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 { 168, 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 "577.0822822" } }, count { heavy-atom 40, 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 } } }