PC-Compounds ::= { { id { id cid 65799 }, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84 }, element { s, o, o, o, o, o, n, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 20, 20, 21, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 27, 27, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 37, 38, 38, 38, 39, 41, 41, 41, 42, 42, 42 }, aid2 { 4, 5, 8, 20, 19, 24, 25, 40, 13, 19, 54, 19, 55, 10, 26, 38, 28, 26, 39, 35, 40, 78, 14, 15, 43, 16, 44, 45, 17, 46, 47, 18, 48, 49, 18, 50, 51, 52, 53, 29, 30, 22, 33, 34, 56, 25, 57, 58, 24, 26, 28, 27, 59, 60, 39, 40, 41, 36, 61, 37, 62, 32, 36, 37, 35, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 42, 75, 76, 77, 79, 80, 81, 82, 83, 84 }, order { double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84 }, conformers { { x { { 71962, 10, -4 }, { 54641, 10, -4 }, { 149904, 10, -4 }, { 66962, 10, -4 }, { 76962, 10, -4 }, { 132583, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 168026, 10, -4 }, { 173862, 10, -4 }, { 149904, 10, -4 }, { 123923, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 167224, 10, -4 }, { 158564, 10, -4 }, { 158564, 10, -4 }, { 149904, 10, -4 }, { 158564, 10, -4 }, { 158564, 10, -4 }, { 141244, 10, -4 }, { 168026, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 167224, 10, -4 }, { 175885, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 171133, 10, -4 }, { 141244, 10, -4 }, { 132583, 10, -4 }, { 171133, 10, -4 }, { 180918, 10, -4 }, { 3732, 10, -3 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 161855, 10, -4 }, { 156444, 10, -4 }, { 152458, 10, -4 }, { 160685, 10, -4 }, { 16467, 10, -3 }, { 89282, 10, -4 }, { 75252, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 173424, 10, -4 }, { 167224, 10, -4 }, { 161024, 10, -4 }, { 172785, 10, -4 }, { 181254, 10, -4 }, { 178985, 10, -4 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 103312, 10, -4 }, { 89282, 10, -4 }, { 164995, 10, -4 }, { 170927, 10, -4 }, { 135874, 10, -4 }, { 123923, 10, -4 }, { 177026, 10, -4 }, { 173059, 10, -4 }, { 16524, 10, -3 }, { 179639, 10, -4 }, { 186985, 10, -4 }, { 182197, 10, -4 } }, y { { 9807, 10, -4 }, { -193, 10, -4 }, { 4807, 10, -4 }, { 1147, 10, -4 }, { 18468, 10, -4 }, { 4807, 10, -4 }, { 14807, 10, -4 }, { 14807, 10, -4 }, { -2324, 10, -3 }, { -15193, 10, -4 }, { -25193, 10, -4 }, { -10193, 10, -4 }, { 9807, 10, -4 }, { 14807, 10, -4 }, { -193, 10, -4 }, { 9807, 10, -4 }, { -5193, 10, -4 }, { -193, 10, -4 }, { 9807, 10, -4 }, { 4807, 10, -4 }, { 24807, 10, -4 }, { 19807, 10, -4 }, { -10193, 10, -4 }, { -5193, 10, -4 }, { 9807, 10, -4 }, { -20193, 10, -4 }, { -10193, 10, -4 }, { -7145, 10, -4 }, { 9807, 10, -4 }, { -5193, 10, -4 }, { -5193, 10, -4 }, { -10193, 10, -4 }, { 34807, 10, -4 }, { 19807, 10, -4 }, { -5193, 10, -4 }, { 4807, 10, -4 }, { -10193, 10, -4 }, { -32745, 10, -4 }, { -20193, 10, -4 }, { -5193, 10, -4 }, { 236, 10, -3 }, { -34807, 10, -4 }, { 16007, 10, -4 }, { 19557, 10, -4 }, { 19557, 10, -4 }, { -6019, 10, -4 }, { 884, 10, -4 }, { 15634, 10, -4 }, { 8731, 10, -4 }, { -9942, 10, -4 }, { -9942, 10, -4 }, { 884, 10, -4 }, { -6019, 10, -4 }, { 21007, 10, -4 }, { 21007, 10, -4 }, { 27907, 10, -4 }, { 25633, 10, -4 }, { 18731, 10, -4 }, { 3981, 10, -4 }, { 10884, 10, -4 }, { 16007, 10, -4 }, { -8293, 10, -4 }, { -14942, 10, -4 }, { -14942, 10, -4 }, { 34807, 10, -4 }, { 41007, 10, -4 }, { 34807, 10, -4 }, { 14438, 10, -4 }, { 16707, 10, -4 }, { 25177, 10, -4 }, { -443, 10, -4 }, { -443, 10, -4 }, { 7907, 10, -4 }, { -16393, 10, -4 }, { -33619, 10, -4 }, { -38942, 10, -4 }, { -23293, 10, -4 }, { -16393, 10, -4 }, { 434, 10, -4 }, { 8253, 10, -4 }, { 4286, 10, -4 }, { -40874, 10, -4 }, { -36086, 10, -4 }, { -28741, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 11, 11, 20, 20, 23, 23, 23, 24, 27, 29, 30, 31, 31 }, aid2 { 10, 26, 28, 26, 39, 29, 30, 24, 26, 28, 27, 39, 36, 37, 36, 37 } } } } } }, 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 { 977, 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 7 }, { 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 3 }, { 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 12 }, { 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 '00000371F07BB8004000000000000000000000000001600000003C60 8000000000005801FC00001E04184000000D2CE1DF063FB7DEC81402AA0337777470D28C3B35A0 A01DD8B93C4CD88C2E7EC4FDDB86BDE8EEBE1AC8E9E71889801E10000000000000002000000000 000000000000000000'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 "N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-ethy l-4-isopentyloxy-3-methyl-pyrazolo[3,4-b]pyridine-5-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[2-[4-[[(cyclohexylamino)-oxomethyl]sulfamoyl]phenyl]eth yl]-1-ethyl-3-methyl-4-(3-methylbutoxy)-5-pyrazolo[3,4-b]pyridinecarboxamide" }, { 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 "N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl] -1-ethyl-3-methyl-4-(3-methylbutoxy)pyrazolo[3,4-b]pyridine-5-carboxamide" }, { 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 "N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-ethy l-3-methyl-4-(3-methylbutoxy)pyrazolo[3,4-b]pyridine-5-carboxamide" }, { 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 "N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-ethy l-3-methyl-4-(3-methylbutoxy)pyrazolo[3,4-b]pyridine-5-carboxamide" }, { 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 "N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-ethy l-4-isoamoxy-3-methyl-pyrazolo[3,4-b]pyridine-5-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C30H42N6O5S/c1-5-36-28-26(21(4)34-36)27(41-18-16- 20(2)3)25(19-32-28)29(37)31-17-15-22-11-13-24(14-12-22)42(39,40)35-30(38)33-23 -9-7-6-8-10-23/h11-14,19-20,23H,5-10,15-18H2,1-4H3,(H,31,37)(H2,33,35,38)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DIBGLVNSPMMGHO-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 { 54, 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 "598.29373964" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H42N6O5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "598.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1C2=NC=C(C(=C2C(=N1)C)OCCC(C)C)C(=O)NCCC3=CC=C(C=C3)S(= O)(=O)NC(=O)NC4CCCCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1C2=NC=C(C(=C2C(=N1)C)OCCC(C)C)C(=O)NCCC3=CC=C(C=C3)S(= O)(=O)NC(=O)NC4CCCCC4" }, { 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 { 153, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "598.29373964" } }, count { heavy-atom 42, 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 } } }