PC-Compounds ::= { { id { id cid 70557378 }, 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 { cl, s, f, o, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 4, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 25, 26, 26, 27, 27, 27, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 36, 37, 37, 37, 38, 38, 39, 39, 40, 40, 41, 42, 42, 43, 44, 44, 44, 45, 46, 46, 48, 48, 49, 49, 50, 51 }, aid2 { 35, 5, 6, 16, 27, 41, 18, 19, 34, 37, 15, 17, 58, 28, 30, 67, 25, 31, 28, 31, 45, 51, 47, 51, 47, 83, 84, 16, 52, 53, 54, 55, 18, 56, 57, 22, 20, 24, 23, 26, 23, 25, 28, 24, 59, 60, 61, 29, 29, 62, 63, 64, 65, 66, 32, 33, 68, 35, 69, 36, 70, 35, 36, 71, 38, 72, 73, 39, 40, 41, 74, 42, 75, 43, 43, 76, 77, 45, 46, 47, 48, 49, 78, 50, 79, 50, 80, 81, 82 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, 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, single, double, single, double, single, single, single, 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, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84 }, conformers { { x { { 104428, 10, -4 }, { 9731, 10, -4 }, { 165219, 10, -4 }, { 51605, 10, -4 }, { 596, 10, -4 }, { 18867, 10, -4 }, { 121863, 10, -4 }, { 27811, 10, -4 }, { 87455, 10, -4 }, { 87571, 10, -4 }, { 96632, 10, -4 }, { 91604, 10, -4 }, { 100264, 10, -4 }, { 91604, 10, -4 }, { 23744, 10, -4 }, { 13799, 10, -4 }, { 37756, 10, -4 }, { 41824, 10, -4 }, { 52651, 10, -4 }, { 61311, 10, -4 }, { 78631, 10, -4 }, { 36824, 10, -4 }, { 69971, 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 }, { 82943, 10, -4 }, { 82943, 10, -4 }, { 74004, 10, -4 }, { 91604, 10, -4 }, { 74004, 10, -4 }, { 64943, 10, -4 }, { 64943, 10, -4 }, { 100264, 10, -4 }, { 23311, 10, -4 }, { 2976, 10, -3 }, { 14231, 10, -4 }, { 7783, 10, -4 }, { 37324, 10, -4 }, { 43772, 10, -4 }, { 24167, 10, -4 }, { 30658, 10, -4 }, { 69971, 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 }, { 74076, 10, -4 }, { 74076, 10, -4 }, { 59586, 10, -4 }, { 59586, 10, -4 }, { 105633, 10, -4 }, { 96973, 10, -4 }, { 86234, 10, -4 } }, y { { 15776, 10, -4 }, { 14799, 10, -4 }, { 30074, 10, -4 }, { 46376, 10, -4 }, { 18867, 10, -4 }, { 10732, 10, -4 }, { 25576, 10, -4 }, { 34116, 10, -4 }, { 45975, 10, -4 }, { 76667, 10, -4 }, { 61113, 10, -4 }, { 135769, 10, -4 }, { 120769, 10, -4 }, { 105769, 10, -4 }, { 2498, 10, -3 }, { 23935, 10, -4 }, { 35161, 10, -4 }, { 44296, 10, -4 }, { 56321, 10, -4 }, { 61321, 10, -4 }, { 61321, 10, -4 }, { 52957, 10, -4 }, { 56321, 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 }, { 120769, 10, -4 }, { 130769, 10, -4 }, { 115423, 10, -4 }, { 115769, 10, -4 }, { 136116, 10, -4 }, { 120561, 10, -4 }, { 130978, 10, -4 }, { 130769, 10, -4 }, { 18795, 10, -4 }, { 2348, 10, -3 }, { 3012, 10, -3 }, { 25435, 10, -4 }, { 28976, 10, -4 }, { 33661, 10, -4 }, { 39132, 10, -4 }, { 53605, 10, -4 }, { 50121, 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 }, { 109223, 10, -4 }, { 142316, 10, -4 }, { 117441, 10, -4 }, { 134098, 10, -4 }, { 133869, 10, -4 }, { 102669, 10, -4 }, { 102669, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 10, 10, 11, 11, 12, 12, 13, 13, 18, 19, 20, 20, 21, 21, 21, 22, 25, 26, 30, 30, 32, 33, 34, 34, 38, 38, 39, 40, 41, 42, 44, 44, 44, 45, 46, 48, 49 }, aid2 { 18, 19, 25, 31, 28, 31, 45, 51, 47, 51, 22, 24, 23, 26, 23, 25, 28, 24, 29, 29, 32, 33, 35, 36, 35, 36, 39, 40, 41, 42, 43, 43, 45, 46, 47, 48, 49, 50, 50 } } } } } }, 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 { 104, 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 12 }, { 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 3 }, { 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 '00000371F07FB9004400000000000000000000000001200000003C78 C1820000000000B1FE00001F06100000000C0EE5DE2EB7F6F6C8144AA803A6736470C288293527 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;quinazolin-4-amine" }, { 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;4-quinazolinamine" }, { 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;quinazolin- 4-amine" }, { 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;quinazolin-4-amine" }, { 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;quinazolin-4-am ine" }, { 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;quinazolin-4-ylamine" }, { 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.C8H7N3/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;9-8-6-3-1-2-4-7(6)10-5-11-8/h2-10,13-15,18,32H,11-12,16- 17H2,1H3,(H,33,34,35);1-5H,(H2,9,10,11)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QDXYNSAEAHSKBT-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 "725.1987296" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C37H33ClFN7O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "726.2" }, { 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.C1=CC=C2C(=C1)C(=NC=N2)N" }, { 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.C1=CC=C2C(=C1)C(=NC=N2)N" }, { 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 { 167, 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 "725.1987296" } }, count { heavy-atom 51, 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 } } }