PC-Compounds ::= { { id { id cid 68559408 }, 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 }, element { cl, s, s, f, o, o, o, o, o, o, o, o, 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, 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, 2, 2, 2, 2, 3, 3, 3, 3, 4, 5, 5, 8, 8, 9, 10, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 27, 28, 28, 29, 29, 29, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 38, 39, 39, 39, 40, 40, 41, 41, 42, 42, 43, 44, 44, 45 }, aid2 { 37, 6, 7, 18, 29, 9, 10, 11, 12, 43, 20, 21, 36, 39, 72, 73, 17, 19, 52, 30, 32, 61, 27, 33, 30, 33, 18, 46, 47, 48, 49, 20, 50, 51, 25, 22, 26, 24, 28, 24, 27, 30, 53, 26, 54, 55, 31, 31, 56, 57, 58, 59, 60, 34, 35, 62, 37, 63, 38, 64, 37, 38, 65, 40, 66, 67, 41, 42, 43, 68, 44, 69, 45, 45, 70, 71 }, order { single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 104428, 10, -4 }, { 9731, 10, -4 }, { 82609, 10, -4 }, { 165219, 10, -4 }, { 51605, 10, -4 }, { 596, 10, -4 }, { 18867, 10, -4 }, { 121863, 10, -4 }, { 9127, 10, -3 }, { 73949, 10, -4 }, { 77609, 10, -4 }, { 87609, 10, -4 }, { 27811, 10, -4 }, { 87455, 10, -4 }, { 87571, 10, -4 }, { 96632, 10, -4 }, { 23744, 10, -4 }, { 13799, 10, -4 }, { 37756, 10, -4 }, { 41824, 10, -4 }, { 52651, 10, -4 }, { 61311, 10, -4 }, { 78631, 10, -4 }, { 69971, 10, -4 }, { 36824, 10, -4 }, { 43515, 10, -4 }, { 78631, 10, -4 }, { 61311, 10, -4 }, { 5664, 10, -4 }, { 87571, 10, -4 }, { 69971, 10, -4 }, { 96057, 10, -4 }, { 96632, 10, -4 }, { 95941, 10, -4 }, { 104775, 10, -4 }, { 113261, 10, -4 }, { 104543, 10, -4 }, { 113376, 10, -4 }, { 13058, 10, -3 }, { 139182, 10, -4 }, { 147899, 10, -4 }, { 139066, 10, -4 }, { 156501, 10, -4 }, { 147668, 10, -4 }, { 156386, 10, -4 }, { 23311, 10, -4 }, { 2976, 10, -3 }, { 14231, 10, -4 }, { 7783, 10, -4 }, { 37324, 10, -4 }, { 43772, 10, -4 }, { 24167, 10, -4 }, { 69971, 10, -4 }, { 30658, 10, -4 }, { 42226, 10, -4 }, { 55942, 10, -4 }, { 0, 10, 0 }, { 3142, 10, -4 }, { 11328, 10, -4 }, { 69971, 10, -4 }, { 8205, 10, -3 }, { 101989, 10, -4 }, { 90537, 10, -4 }, { 104846, 10, -4 }, { 118781, 10, -4 }, { 13462, 10, -3 }, { 12665, 10, -3 }, { 147971, 10, -4 }, { 133661, 10, -4 }, { 147597, 10, -4 }, { 161719, 10, -4 }, { 96639, 10, -4 }, { 6858, 10, -3 } }, y { { 15776, 10, -4 }, { 14799, 10, -4 }, { 111268, 10, -4 }, { 30074, 10, -4 }, { 46376, 10, -4 }, { 18867, 10, -4 }, { 10732, 10, -4 }, { 25576, 10, -4 }, { 116268, 10, -4 }, { 106268, 10, -4 }, { 119928, 10, -4 }, { 102607, 10, -4 }, { 34116, 10, -4 }, { 45975, 10, -4 }, { 76667, 10, -4 }, { 61113, 10, -4 }, { 2498, 10, -3 }, { 23935, 10, -4 }, { 35161, 10, -4 }, { 44296, 10, -4 }, { 56321, 10, -4 }, { 61321, 10, -4 }, { 61321, 10, -4 }, { 56321, 10, -4 }, { 52957, 10, -4 }, { 60388, 10, -4 }, { 71321, 10, -4 }, { 71321, 10, -4 }, { 5664, 10, -4 }, { 55974, 10, -4 }, { 76321, 10, -4 }, { 40875, 10, -4 }, { 71529, 10, -4 }, { 30876, 10, -4 }, { 45774, 10, -4 }, { 30675, 10, -4 }, { 25776, 10, -4 }, { 40675, 10, -4 }, { 30475, 10, -4 }, { 25375, 10, -4 }, { 30275, 10, -4 }, { 15376, 10, -4 }, { 25175, 10, -4 }, { 10276, 10, -4 }, { 15176, 10, -4 }, { 18795, 10, -4 }, { 2348, 10, -3 }, { 3012, 10, -3 }, { 25435, 10, -4 }, { 28976, 10, -4 }, { 33661, 10, -4 }, { 39132, 10, -4 }, { 50121, 10, -4 }, { 53605, 10, -4 }, { 66453, 10, -4 }, { 74421, 10, -4 }, { 8186, 10, -4 }, { 0, 10, 0 }, { 3142, 10, -4 }, { 82521, 10, -4 }, { 42937, 10, -4 }, { 7465, 10, -3 }, { 27838, 10, -4 }, { 51974, 10, -4 }, { 43712, 10, -4 }, { 35178, 10, -4 }, { 3527, 10, -3 }, { 36474, 10, -4 }, { 12338, 10, -4 }, { 4077, 10, -4 }, { 12014, 10, -4 }, { 113168, 10, -4 }, { 109368, 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, aromatic, aromatic }, aid1 { 5, 5, 15, 15, 16, 16, 20, 21, 22, 22, 23, 23, 23, 25, 27, 28, 32, 32, 34, 35, 36, 36, 40, 40, 41, 42, 43, 44 }, aid2 { 20, 21, 27, 33, 30, 33, 25, 26, 24, 28, 24, 27, 30, 26, 31, 31, 34, 35, 37, 38, 37, 38, 41, 42, 43, 44, 45, 45 } } } } } }, 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 { 979, 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 13 }, { 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 4 }, { 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 11 }, { 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 '00000371E07BBD006400000000000000000000000001200000003C60 C1000000000000B1FC00001F06100800000C0EE5DE2EB7F6F6C814CAA803A6736470C288293527 F009D8A1BE6FD88E2EF3C5FFFB873D28ECD013D8E9A7B8D9F39E08400200020208001080040004 041000000000000000'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-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-me thylsulfonylethylamino)methyl]-2-furyl]quinazolin-4-amine;sulfuric 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 "N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-me thylsulfonylethylamino)methyl]-2-furanyl]-4-quinazolinamine;sulfuric 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 "N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5 -[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;sulfuric 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 "N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-me thylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;sulfuric 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 "N-[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2 -methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;sulfuric 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 "[5-[4-[3-chloro-4-(3-fluorobenzyl)oxy-anilino]quinazolin-6 -yl]-2-furyl]methyl-(2-mesylethyl)amine;sulfuric 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/C29H26ClFN4O4S.H2O4S/c1-40(36,37)12-11-32-16-23-7 -10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17- 19-3-2-4-21(31)13-19;1-5(2,3)4/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,3 5);(H2,1,2,3,4)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "TVQYBSNEVBLEKY-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "678.1021121" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H28ClFN4O8S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "679.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C= C4)OCC5=CC(=CC=C5)F)Cl.OS(=O)(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C= C4)OCC5=CC(=CC=C5)F)Cl.OS(=O)(=O)O" }, { 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 { 198, 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 "678.1021121" } }, count { heavy-atom 45, 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 2, tautomers -1 } } }