PC-Compounds ::= { { id { id cid 69006482 }, 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 }, 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, 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, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 37, 38, 39, 39, 40, 41, 41, 41 }, aid2 { 31, 38, 12, 14, 29, 33, 30, 37, 30, 15, 22, 50, 20, 25, 54, 17, 28, 20, 28, 12, 16, 19, 18, 16, 17, 20, 15, 21, 42, 43, 44, 23, 21, 45, 23, 46, 47, 24, 48, 49, 51, 30, 52, 53, 26, 27, 31, 55, 32, 56, 57, 31, 32, 58, 34, 59, 60, 35, 36, 38, 61, 39, 62, 41, 63, 64, 40, 40, 65, 66, 67, 68, 69 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 138654, 10, -4 }, { 199445, 10, -4 }, { 85832, 10, -4 }, { 156089, 10, -4 }, { 34013, 10, -4 }, { 49836, 10, -4 }, { 62038, 10, -4 }, { 121682, 10, -4 }, { 121797, 10, -4 }, { 130858, 10, -4 }, { 95537, 10, -4 }, { 86877, 10, -4 }, { 112858, 10, -4 }, { 7605, 10, -3 }, { 71983, 10, -4 }, { 104198, 10, -4 }, { 112858, 10, -4 }, { 77742, 10, -4 }, { 95537, 10, -4 }, { 121797, 10, -4 }, { 7105, 10, -3 }, { 5797, 10, -3 }, { 104198, 10, -4 }, { 48025, 10, -4 }, { 130284, 10, -4 }, { 130168, 10, -4 }, { 139001, 10, -4 }, { 130858, 10, -4 }, { 147487, 10, -4 }, { 43958, 10, -4 }, { 13877, 10, -3 }, { 147603, 10, -4 }, { 164807, 10, -4 }, { 173408, 10, -4 }, { 182126, 10, -4 }, { 173293, 10, -4 }, { 29945, 10, -4 }, { 190728, 10, -4 }, { 181895, 10, -4 }, { 190612, 10, -4 }, { 2, 10, 0 }, { 7155, 10, -3 }, { 77999, 10, -4 }, { 104198, 10, -4 }, { 76453, 10, -4 }, { 90168, 10, -4 }, { 64884, 10, -4 }, { 57538, 10, -4 }, { 63986, 10, -4 }, { 58393, 10, -4 }, { 104198, 10, -4 }, { 48458, 10, -4 }, { 42009, 10, -4 }, { 116277, 10, -4 }, { 124763, 10, -4 }, { 139073, 10, -4 }, { 136215, 10, -4 }, { 153008, 10, -4 }, { 168847, 10, -4 }, { 160876, 10, -4 }, { 182198, 10, -4 }, { 167888, 10, -4 }, { 29513, 10, -4 }, { 35961, 10, -4 }, { 181823, 10, -4 }, { 195945, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 } }, y { { -24344, 10, -4 }, { -10046, 10, -4 }, { 6255, 10, -4 }, { -14545, 10, -4 }, { -26366, 10, -4 }, { -33411, 10, -4 }, { -6005, 10, -4 }, { 5854, 10, -4 }, { 36547, 10, -4 }, { 20992, 10, -4 }, { 212, 10, -2 }, { 162, 10, -2 }, { 212, 10, -2 }, { 4176, 10, -4 }, { -4959, 10, -4 }, { 162, 10, -2 }, { 312, 10, -2 }, { 20268, 10, -4 }, { 312, 10, -2 }, { 15854, 10, -4 }, { 12836, 10, -4 }, { -1514, 10, -3 }, { 362, 10, -2 }, { -16186, 10, -4 }, { 755, 10, -4 }, { -9245, 10, -4 }, { 5654, 10, -4 }, { 31408, 10, -4 }, { -9445, 10, -4 }, { -25321, 10, -4 }, { -14344, 10, -4 }, { 554, 10, -4 }, { -9645, 10, -4 }, { -14745, 10, -4 }, { -9846, 10, -4 }, { -24744, 10, -4 }, { -35502, 10, -4 }, { -14945, 10, -4 }, { -29844, 10, -4 }, { -24945, 10, -4 }, { -36547, 10, -4 }, { -11144, 10, -4 }, { -6459, 10, -4 }, { 1, 10, 0 }, { 26332, 10, -4 }, { 343, 10, -2 }, { 13484, 10, -4 }, { -21325, 10, -4 }, { -1664, 10, -3 }, { -989, 10, -4 }, { 424, 10, -2 }, { -10001, 10, -4 }, { -14686, 10, -4 }, { 2817, 10, -4 }, { -12282, 10, -4 }, { 11854, 10, -4 }, { 34529, 10, -4 }, { 3592, 10, -4 }, { -4942, 10, -4 }, { -485, 10, -3 }, { -3646, 10, -4 }, { -27782, 10, -4 }, { -41687, 10, -4 }, { -37002, 10, -4 }, { -36044, 10, -4 }, { -28107, 10, -4 }, { -30381, 10, -4 }, { -37195, 10, -4 }, { -42713, 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, 11, 11, 12, 13, 13, 13, 14, 17, 18, 19, 25, 25, 26, 27, 29, 29, 34, 34, 35, 36, 38, 39 }, aid2 { 12, 14, 17, 28, 20, 28, 16, 19, 18, 16, 17, 20, 21, 23, 21, 23, 26, 27, 31, 32, 31, 32, 35, 36, 38, 39, 40, 40 } } } } } }, 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 { 814, 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 13 }, { 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 '00000371E07BB9000400000000000000000000000001200000003C60 C1000000000000B1FC00001F02100000000C0EE19E2E37FEF6C81440A803A6F36C008288293527 E009D8A1BE6FD88E2EFBC5FFFB873D28EED013D8E9A7B8D9F39E08400200020208001080040004 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 3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-fury l]methylamino]propanoate" }, { 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-q uinazolinyl]-2-furanyl]methylamino]propanoic 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 3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2 -yl]methylamino]propanoate" }, { 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 3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2 -yl]methylamino]propanoate" }, { 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 3-[[5-[4-[[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]amino]quinazolin-6-y l]furan-2-yl]methylamino]propanoate" }, { 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]quinazoli n-6-yl]-2-furyl]methylamino]propionic 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/C31H28ClFN4O4/c1-2-39-30(38)12-13-34-17-24-8-11-2 8(41-24)21-6-9-27-25(15-21)31(36-19-35-27)37-23-7-10-29(26(32)16-23)40-18-20-4 -3-5-22(33)14-20/h3-11,14-16,19,34H,2,12-13,17-18H2,1H3,(H,35,36,37)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LHZCYKCKYYSLIJ-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 { 59, 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 "574.1783112" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H28ClFN4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "575.0" }, { 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)CCNCC1=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)CCNCC1=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 "574.1783112" } }, count { heavy-atom 41, 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 } } }