PC-Compounds ::= { { id { id cid 68873118 }, 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 }, 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, 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, 4, 4, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 20, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 39, 41, 42, 42, 42, 43, 43, 44, 44, 45, 45, 46, 47, 47, 48 }, aid2 { 40, 5, 6, 13, 15, 46, 20, 26, 38, 42, 29, 14, 29, 54, 21, 28, 59, 19, 39, 21, 39, 14, 49, 50, 51, 52, 22, 23, 18, 19, 21, 18, 20, 24, 53, 25, 27, 30, 55, 31, 56, 25, 57, 58, 32, 34, 32, 60, 36, 37, 35, 33, 61, 33, 62, 63, 64, 35, 65, 66, 40, 67, 41, 68, 40, 41, 69, 70, 43, 71, 72, 44, 45, 46, 73, 47, 74, 48, 48, 75, 76 }, order { single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, 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 34, ltop 26, lbottom 65, right 35, rtop 29, rbottom 66, 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, 76 }, conformers { { x { { 146789, 10, -4 }, { 3808, 10, -3 }, { 189914, 10, -4 }, { 93967, 10, -4 }, { 28944, 10, -4 }, { 47215, 10, -4 }, { 164224, 10, -4 }, { 71983, 10, -4 }, { 5616, 10, -3 }, { 129816, 10, -4 }, { 129932, 10, -4 }, { 138993, 10, -4 }, { 42147, 10, -4 }, { 52092, 10, -4 }, { 34013, 10, -4 }, { 120993, 10, -4 }, { 103672, 10, -4 }, { 112332, 10, -4 }, { 120993, 10, -4 }, { 95012, 10, -4 }, { 129932, 10, -4 }, { 3989, 10, -3 }, { 24067, 10, -4 }, { 103672, 10, -4 }, { 112332, 10, -4 }, { 84185, 10, -4 }, { 85876, 10, -4 }, { 138418, 10, -4 }, { 66105, 10, -4 }, { 35823, 10, -4 }, { 2, 10, 0 }, { 79185, 10, -4 }, { 25878, 10, -4 }, { 80118, 10, -4 }, { 70172, 10, -4 }, { 138303, 10, -4 }, { 147136, 10, -4 }, { 155622, 10, -4 }, { 138993, 10, -4 }, { 146904, 10, -4 }, { 155738, 10, -4 }, { 172941, 10, -4 }, { 181543, 10, -4 }, { 181428, 10, -4 }, { 190261, 10, -4 }, { 190029, 10, -4 }, { 198863, 10, -4 }, { 198747, 10, -4 }, { 4258, 10, -3 }, { 36132, 10, -4 }, { 5166, 10, -3 }, { 58108, 10, -4 }, { 112332, 10, -4 }, { 52516, 10, -4 }, { 46056, 10, -4 }, { 20423, 10, -4 }, { 98303, 10, -4 }, { 112332, 10, -4 }, { 124412, 10, -4 }, { 84587, 10, -4 }, { 39467, 10, -4 }, { 13834, 10, -4 }, { 73019, 10, -4 }, { 23356, 10, -4 }, { 83762, 10, -4 }, { 66528, 10, -4 }, { 132898, 10, -4 }, { 147207, 10, -4 }, { 14435, 10, -3 }, { 161142, 10, -4 }, { 176981, 10, -4 }, { 169011, 10, -4 }, { 176023, 10, -4 }, { 190332, 10, -4 }, { 204267, 10, -4 }, { 20408, 10, -3 } }, y { { -11163, 10, -4 }, { -22321, 10, -4 }, { -26663, 10, -4 }, { 19436, 10, -4 }, { -18254, 10, -4 }, { -26388, 10, -4 }, { -1364, 10, -4 }, { -1005, 10, -3 }, { -3005, 10, -4 }, { 19035, 10, -4 }, { 49727, 10, -4 }, { 34173, 10, -4 }, { -13186, 10, -4 }, { -1214, 10, -3 }, { -31457, 10, -4 }, { 34381, 10, -4 }, { 34381, 10, -4 }, { 29381, 10, -4 }, { 44381, 10, -4 }, { 29381, 10, -4 }, { 29034, 10, -4 }, { -39547, 10, -4 }, { -32502, 10, -4 }, { 44381, 10, -4 }, { 49381, 10, -4 }, { 17356, 10, -4 }, { 33448, 10, -4 }, { 13935, 10, -4 }, { -196, 10, -3 }, { -48682, 10, -4 }, { -41637, 10, -4 }, { 26017, 10, -4 }, { -49727, 10, -4 }, { 8221, 10, -4 }, { 7176, 10, -4 }, { 3936, 10, -4 }, { 18835, 10, -4 }, { 3736, 10, -4 }, { 44589, 10, -4 }, { -1164, 10, -4 }, { 13735, 10, -4 }, { 3535, 10, -4 }, { -1565, 10, -4 }, { -11564, 10, -4 }, { 3335, 10, -4 }, { -16664, 10, -4 }, { -1765, 10, -4 }, { -11764, 10, -4 }, { -7001, 10, -4 }, { -11686, 10, -4 }, { -18325, 10, -4 }, { -1364, 10, -3 }, { 23181, 10, -4 }, { 2011, 10, -4 }, { -38899, 10, -4 }, { -27486, 10, -4 }, { 47481, 10, -4 }, { 55581, 10, -4 }, { 15997, 10, -4 }, { 39513, 10, -4 }, { -53698, 10, -4 }, { -42285, 10, -4 }, { 26665, 10, -4 }, { -55392, 10, -4 }, { 3205, 10, -4 }, { 12192, 10, -4 }, { 898, 10, -4 }, { 25034, 10, -4 }, { 4771, 10, -3 }, { 16773, 10, -4 }, { 8238, 10, -4 }, { 833, 10, -3 }, { -14602, 10, -4 }, { 9535, 10, -4 }, { 1273, 10, -4 }, { -14926, 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, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 11, 11, 12, 12, 15, 15, 16, 16, 16, 17, 17, 19, 20, 22, 23, 24, 26, 27, 28, 28, 30, 31, 34, 36, 37, 38, 38, 43, 43, 44, 45, 46, 47 }, aid2 { 20, 26, 19, 39, 21, 39, 22, 23, 18, 19, 21, 18, 24, 25, 27, 30, 31, 25, 32, 32, 36, 37, 33, 33, 35, 40, 41, 40, 41, 44, 45, 46, 47, 48, 48 } } } } } }, 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 { 117, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 '00000371E07FB9004400000000000000000000000001200000003C60 C1820000000000B1FC00001F06100000000C0EE5DE2EB5F7F6C8144AA803A7737470C28829352F F009D8B93E6FD88C2EF3E5FFDB863D28ECD613E8E9A7B8D9F39E08400200020208001080040004 041000000000000000'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-(benzenesulfonyl)ethyl]-3-[5-[4-[3-chloro-4-[(3-fluor ophenyl)methoxy]anilino]quinazolin-6-yl]-2-furyl]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 "2021.10.14" }, value sval "N-[2-(benzenesulfonyl)ethyl]-3-[5-[4-[3-chloro-4-[(3-fluor ophenyl)methoxy]anilino]-6-quinazolinyl]-2-furanyl]-2-propenamide" }, { 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-(benzenesulfonyl)ethyl]-3-[5-[4-[3-chloro-4-[( 3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]prop-2-enamide" }, { 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-(benzenesulfonyl)ethyl]-3-[5-[4-[3-chloro-4-[(3-fluor ophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]prop-2-enamide" }, { 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 "3-[5-[4-[[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]am ino]quinazolin-6-yl]furan-2-yl]-N-[2-(phenylsulfonyl)ethyl]prop-2-enamide" }, { 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-besylethyl)-3-[5-[4-[3-chloro-4-(3-fluorobenzyl)oxy-a nilino]quinazolin-6-yl]-2-furyl]acrylamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C36H28ClFN4O5S/c37-31-21-27(10-14-34(31)46-22-24- 5-4-6-26(38)19-24)42-36-30-20-25(9-13-32(30)40-23-41-36)33-15-11-28(47-33)12-1 6-35(43)39-17-18-48(44,45)29-7-2-1-3-8-29/h1-16,19-21,23H,17-18,22H2,(H,39,43) (H,40,41,42)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WJLXHPSTXALMSM-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 { 7, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "682.1452970" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C36H28ClFN4O5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "683.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)S(=O)(=O)CCNC(=O)C=CC2=CC=C(O2)C3=CC4=C(C=C3) N=CN=C4NC5=CC(=C(C=C5)OCC6=CC(=CC=C6)F)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)S(=O)(=O)CCNC(=O)C=CC2=CC=C(O2)C3=CC4=C(C=C3) N=CN=C4NC5=CC(=C(C=C5)OCC6=CC(=CC=C6)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 "2021.10.14" }, value fval { 132, 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 "682.1452970" } }, count { heavy-atom 48, 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 } } }