PC-Compounds ::= { { id { id cid 69007569 }, 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 }, element { cl, f, 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, 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, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 26, 26, 27, 29, 30, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 38, 39, 39, 39, 40, 40, 41, 41, 42, 42, 43, 44, 44, 45 }, aid2 { 37, 43, 18, 20, 19, 30, 19, 36, 39, 15, 17, 58, 28, 31, 66, 27, 32, 28, 32, 12, 13, 46, 47, 14, 48, 49, 15, 50, 51, 16, 52, 53, 54, 55, 19, 56, 57, 18, 59, 60, 21, 22, 23, 23, 61, 25, 26, 62, 25, 27, 28, 63, 29, 64, 29, 65, 35, 67, 68, 33, 34, 69, 37, 70, 38, 71, 72, 73, 74, 37, 38, 75, 40, 76, 77, 41, 42, 43, 78, 44, 79, 45, 45, 80, 81 }, order { single, 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, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, 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, 74, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { 166679, 10, -4 }, { 22747, 10, -3 }, { 113857, 10, -4 }, { 34013, 10, -4 }, { 49836, 10, -4 }, { 184114, 10, -4 }, { 90063, 10, -4 }, { 149707, 10, -4 }, { 149822, 10, -4 }, { 158883, 10, -4 }, { 71983, 10, -4 }, { 62038, 10, -4 }, { 7605, 10, -3 }, { 5797, 10, -3 }, { 85996, 10, -4 }, { 48025, 10, -4 }, { 100008, 10, -4 }, { 104076, 10, -4 }, { 43958, 10, -4 }, { 114902, 10, -4 }, { 99076, 10, -4 }, { 123563, 10, -4 }, { 105767, 10, -4 }, { 140883, 10, -4 }, { 132223, 10, -4 }, { 123563, 10, -4 }, { 140883, 10, -4 }, { 149822, 10, -4 }, { 132223, 10, -4 }, { 29945, 10, -4 }, { 158309, 10, -4 }, { 158883, 10, -4 }, { 158193, 10, -4 }, { 167026, 10, -4 }, { 2, 10, 0 }, { 175512, 10, -4 }, { 166795, 10, -4 }, { 175628, 10, -4 }, { 192832, 10, -4 }, { 201434, 10, -4 }, { 210151, 10, -4 }, { 201318, 10, -4 }, { 218753, 10, -4 }, { 20992, 10, -3 }, { 218637, 10, -4 }, { 7155, 10, -3 }, { 77999, 10, -4 }, { 6247, 10, -3 }, { 56022, 10, -4 }, { 76483, 10, -4 }, { 70034, 10, -4 }, { 57538, 10, -4 }, { 63986, 10, -4 }, { 85563, 10, -4 }, { 92011, 10, -4 }, { 48458, 10, -4 }, { 42009, 10, -4 }, { 86419, 10, -4 }, { 99576, 10, -4 }, { 106024, 10, -4 }, { 9291, 10, -3 }, { 104478, 10, -4 }, { 132223, 10, -4 }, { 118193, 10, -4 }, { 132223, 10, -4 }, { 144302, 10, -4 }, { 29513, 10, -4 }, { 35961, 10, -4 }, { 16424, 10, -3 }, { 152788, 10, -4 }, { 167098, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 181033, 10, -4 }, { 196872, 10, -4 }, { 188902, 10, -4 }, { 210223, 10, -4 }, { 195913, 10, -4 }, { 209848, 10, -4 }, { 22397, 10, -3 } }, y { { -14163, 10, -4 }, { 135, 10, -4 }, { 16436, 10, -4 }, { -36547, 10, -4 }, { -43592, 10, -4 }, { -4364, 10, -4 }, { 4176, 10, -4 }, { 16035, 10, -4 }, { 46728, 10, -4 }, { 31173, 10, -4 }, { -1514, 10, -3 }, { -16186, 10, -4 }, { -6005, 10, -4 }, { -25321, 10, -4 }, { -4959, 10, -4 }, { -26366, 10, -4 }, { 5221, 10, -4 }, { 14357, 10, -4 }, { -35502, 10, -4 }, { 26381, 10, -4 }, { 23017, 10, -4 }, { 31381, 10, -4 }, { 30448, 10, -4 }, { 31381, 10, -4 }, { 26381, 10, -4 }, { 41381, 10, -4 }, { 41381, 10, -4 }, { 26034, 10, -4 }, { 46381, 10, -4 }, { -45682, 10, -4 }, { 10935, 10, -4 }, { 41589, 10, -4 }, { 936, 10, -4 }, { 15835, 10, -4 }, { -46728, 10, -4 }, { 736, 10, -4 }, { -4164, 10, -4 }, { 10735, 10, -4 }, { 535, 10, -4 }, { -4564, 10, -4 }, { 335, 10, -4 }, { -14564, 10, -4 }, { -4765, 10, -4 }, { -19664, 10, -4 }, { -14764, 10, -4 }, { -21325, 10, -4 }, { -1664, 10, -3 }, { -10001, 10, -4 }, { -14686, 10, -4 }, { 18, 10, -3 }, { -4505, 10, -4 }, { -31506, 10, -4 }, { -26821, 10, -4 }, { -11144, 10, -4 }, { -6459, 10, -4 }, { -20181, 10, -4 }, { -24866, 10, -4 }, { 9192, 10, -4 }, { -964, 10, -4 }, { 3721, 10, -4 }, { 23665, 10, -4 }, { 36513, 10, -4 }, { 20181, 10, -4 }, { 44481, 10, -4 }, { 52581, 10, -4 }, { 12997, 10, -4 }, { -51867, 10, -4 }, { -47182, 10, -4 }, { 4471, 10, -3 }, { -2102, 10, -4 }, { 22034, 10, -4 }, { -40562, 10, -4 }, { -47376, 10, -4 }, { -52894, 10, -4 }, { 13773, 10, -4 }, { 5239, 10, -4 }, { 5331, 10, -4 }, { 6535, 10, -4 }, { -17601, 10, -4 }, { -25863, 10, -4 }, { -17926, 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 { 3, 3, 9, 9, 10, 10, 18, 20, 21, 22, 22, 24, 24, 24, 26, 27, 31, 31, 33, 34, 36, 36, 40, 40, 41, 42, 43, 44 }, aid2 { 18, 20, 27, 32, 28, 32, 21, 23, 23, 25, 26, 25, 27, 28, 29, 29, 33, 34, 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 { 876, 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 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 17 }, { 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 '00000371F07FB9000400000000000000000000000001200000003C60 C1000000000000B1FC00001F02100000000C0EE19E2E37FEF6C81440A803A6F36C008288293527 E009D8A1BE6FD88E2EF3C5FFFB873D28ECD013D8E9A7B8D9F39E08400200020208001080040004 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 "ethyl 7-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-fury l]methylamino]heptanoate" }, { 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 "7-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-q uinazolinyl]-2-furanyl]methylamino]heptanoic acid ethyl ester" }, { 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 "ethyl 7-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2 -yl]methylamino]heptanoate" }, { 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 "ethyl 7-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2 -yl]methylamino]heptanoate" }, { 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 "ethyl 7-[[5-[4-[[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]amino]quinazolin-6-y l]furan-2-yl]methylamino]heptanoate" }, { 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 "7-[[5-[4-[3-chloro-4-(3-fluorobenzyl)oxy-anilino]quinazoli n-6-yl]-2-furyl]methylamino]enanthic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C35H36ClFN4O4/c1-2-43-34(42)10-5-3-4-6-17-38-21-2 8-13-16-32(45-28)25-11-14-31-29(19-25)35(40-23-39-31)41-27-12-15-33(30(36)20-2 7)44-22-24-8-7-9-26(37)18-24/h7-9,11-16,18-20,23,38H,2-6,10,17,21-22H2,1H3,(H, 39,40,41)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VPIKHSTYRUROQR-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 { 75, 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 "630.2409115" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C35H36ClFN4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "631.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)CCCCCCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=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 "CCOC(=O)CCCCCCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=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 { 985, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "630.2409115" } }, 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 1, tautomers -1 } } }