PC-Compounds ::= { { id { id cid 68874293 }, 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 }, element { cl, s, f, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 26, 26, 27, 27, 28, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 38, 39, 39, 39, 40, 40, 41, 41, 42, 42, 43, 44, 44, 45 }, aid2 { 37, 4, 5, 13, 14, 43, 22, 27, 18, 35, 39, 15, 18, 57, 25, 32, 64, 24, 36, 25, 36, 16, 17, 46, 15, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 23, 21, 24, 25, 21, 22, 26, 58, 30, 29, 59, 28, 28, 60, 29, 31, 61, 62, 31, 63, 65, 33, 34, 37, 66, 38, 67, 37, 38, 68, 69, 40, 70, 71, 41, 42, 43, 72, 44, 73, 45, 45, 74, 75 }, order { single, double, double, single, single, single, single, single, double, single, 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, double, single, double, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 23, ltop 18, lbottom 59, right 29, rtop 27, rbottom 62, parity any, type planar } }, 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 }, conformers { { x { { 142721, 10, -4 }, { 34013, 10, -4 }, { 185846, 10, -4 }, { 24877, 10, -4 }, { 43148, 10, -4 }, { 89899, 10, -4 }, { 67916, 10, -4 }, { 160156, 10, -4 }, { 52092, 10, -4 }, { 125749, 10, -4 }, { 125865, 10, -4 }, { 134925, 10, -4 }, { 29945, 10, -4 }, { 3808, 10, -3 }, { 48025, 10, -4 }, { 2, 10, 0 }, { 35823, 10, -4 }, { 62038, 10, -4 }, { 116925, 10, -4 }, { 99605, 10, -4 }, { 108265, 10, -4 }, { 90944, 10, -4 }, { 66105, 10, -4 }, { 116925, 10, -4 }, { 125865, 10, -4 }, { 99605, 10, -4 }, { 80118, 10, -4 }, { 108265, 10, -4 }, { 7605, 10, -3 }, { 81809, 10, -4 }, { 75118, 10, -4 }, { 134351, 10, -4 }, { 134235, 10, -4 }, { 143068, 10, -4 }, { 151555, 10, -4 }, { 134925, 10, -4 }, { 142837, 10, -4 }, { 15167, 10, -3 }, { 168874, 10, -4 }, { 177476, 10, -4 }, { 17736, 10, -3 }, { 186193, 10, -4 }, { 185962, 10, -4 }, { 194795, 10, -4 }, { 19468, 10, -3 }, { 27424, 10, -4 }, { 38512, 10, -4 }, { 32064, 10, -4 }, { 47593, 10, -4 }, { 54041, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 30807, 10, -4 }, { 39467, 10, -4 }, { 40839, 10, -4 }, { 48448, 10, -4 }, { 108265, 10, -4 }, { 62461, 10, -4 }, { 94235, 10, -4 }, { 108265, 10, -4 }, { 79695, 10, -4 }, { 8052, 10, -3 }, { 120344, 10, -4 }, { 68952, 10, -4 }, { 12883, 10, -3 }, { 14314, 10, -3 }, { 140283, 10, -4 }, { 157075, 10, -4 }, { 172914, 10, -4 }, { 164944, 10, -4 }, { 171955, 10, -4 }, { 186265, 10, -4 }, { 2002, 10, -2 }, { 200013, 10, -4 } }, y { { -16254, 10, -4 }, { -27412, 10, -4 }, { -31753, 10, -4 }, { -23344, 10, -4 }, { -31479, 10, -4 }, { 14345, 10, -4 }, { -1514, 10, -3 }, { -6455, 10, -4 }, { -8095, 10, -4 }, { 13945, 10, -4 }, { 44637, 10, -4 }, { 29082, 10, -4 }, { -36547, 10, -4 }, { -18276, 10, -4 }, { -17231, 10, -4 }, { -37592, 10, -4 }, { -44637, 10, -4 }, { -705, 10, -3 }, { 2929, 10, -3 }, { 2929, 10, -3 }, { 2429, 10, -3 }, { 2429, 10, -3 }, { 2085, 10, -4 }, { 3929, 10, -3 }, { 23944, 10, -4 }, { 3929, 10, -3 }, { 12266, 10, -4 }, { 4429, 10, -3 }, { 3131, 10, -4 }, { 28358, 10, -4 }, { 20926, 10, -4 }, { 8845, 10, -4 }, { -1155, 10, -4 }, { 13744, 10, -4 }, { -1355, 10, -4 }, { 39499, 10, -4 }, { -6254, 10, -4 }, { 8644, 10, -4 }, { -1555, 10, -4 }, { -6655, 10, -4 }, { -16654, 10, -4 }, { -1755, 10, -4 }, { -21754, 10, -4 }, { -6855, 10, -4 }, { -16855, 10, -4 }, { -42211, 10, -4 }, { -12091, 10, -4 }, { -16776, 10, -4 }, { -23416, 10, -4 }, { -18731, 10, -4 }, { -31426, 10, -4 }, { -3824, 10, -3 }, { -43758, 10, -4 }, { -48281, 10, -4 }, { -49653, 10, -4 }, { -40993, 10, -4 }, { -3079, 10, -4 }, { 1809, 10, -3 }, { 7101, 10, -4 }, { 4239, 10, -3 }, { 5049, 10, -3 }, { -1885, 10, -4 }, { 34422, 10, -4 }, { 10907, 10, -4 }, { 21574, 10, -4 }, { -4192, 10, -4 }, { 19944, 10, -4 }, { 42619, 10, -4 }, { 11682, 10, -4 }, { 3148, 10, -4 }, { 324, 10, -3 }, { -19692, 10, -4 }, { 4444, 10, -4 }, { -3818, 10, -4 }, { -20016, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 11, 11, 12, 12, 19, 19, 19, 20, 20, 22, 23, 24, 26, 27, 30, 32, 32, 33, 34, 35, 35, 40, 40, 41, 42, 43, 44 }, aid2 { 22, 27, 24, 36, 25, 36, 21, 24, 25, 21, 26, 30, 29, 28, 28, 31, 31, 33, 34, 37, 38, 37, 38, 41, 42, 43, 44, 45, 45 } } } } } }, 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 { 109, 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 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 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 "2021.05.07" }, value binary '00000371E07FB9004400000000000000000000000001200000003C60 C1000000000000B1FC00001F06100000000C0EE5DE2EB7F6F6C8144AA803A7737470C288293527 F009D8A13E6FD88C2EF3C5FFDB863D28ECD613E8E9A7B8D9F39E08400200020208001080040004 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 "3-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quina zolin-6-yl]-2-furyl]-N-(2-isopropylsulfonylethyl)prop-2-enamide" }, { 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 "3-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-qu inazolinyl]-2-furanyl]-N-(2-propan-2-ylsulfonylethyl)-2-propenamide" }, { 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 "3-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quina zolin-6-yl]furan-2-yl]-N-(2-propan-2-ylsulfonylethyl)prop-2-enamide" }, { 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 "3-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quina zolin-6-yl]furan-2-yl]-N-(2-propan-2-ylsulfonylethyl)prop-2-enamide" }, { 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 "3-[5-[4-[[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]am ino]quinazolin-6-yl]furan-2-yl]-N-(2-propan-2-ylsulfonylethyl)prop-2-enamide" }, { 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 "3-[5-[4-[3-chloro-4-(3-fluorobenzyl)oxy-anilino]quinazolin -6-yl]-2-furyl]-N-(2-isopropylsulfonylethyl)acrylamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C33H30ClFN4O5S/c1-21(2)45(41,42)15-14-36-32(40)13 -9-26-8-12-30(44-26)23-6-10-29-27(17-23)33(38-20-37-29)39-25-7-11-31(28(34)18- 25)43-19-22-4-3-5-24(35)16-22/h3-13,16-18,20-21H,14-15,19H2,1-2H3,(H,36,40)(H, 37,38,39)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WSTNXXATGQKWKA-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 { 63, 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 "648.1609471" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C33H30ClFN4O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "649.1" }, { 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)S(=O)(=O)CCNC(=O)C=CC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3N C4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)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)S(=O)(=O)CCNC(=O)C=CC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3N C4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)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 { 132, 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 "648.1609471" } }, count { heavy-atom 45, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }