PC-Compounds ::= { { id { id cid 69008001 }, 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, 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, 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, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 24, 25, 26, 26, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 35, 36, 36, 36, 37, 37, 37, 38, 38, 39, 39, 40, 40, 41, 42, 42, 43 }, aid2 { 34, 41, 17, 18, 23, 36, 23, 33, 37, 13, 15, 52, 27, 29, 62, 25, 30, 27, 30, 12, 13, 44, 45, 14, 46, 47, 48, 49, 16, 50, 51, 17, 53, 54, 23, 55, 56, 20, 19, 21, 24, 26, 21, 57, 58, 24, 25, 27, 59, 28, 28, 60, 61, 31, 32, 63, 34, 64, 35, 65, 34, 35, 66, 67, 68, 69, 38, 70, 71, 39, 40, 41, 72, 42, 73, 43, 43, 74, 75 }, 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, double, single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { 152667, 10, -4 }, { 213458, 10, -4 }, { 99844, 10, -4 }, { 29945, 10, -4 }, { 28135, 10, -4 }, { 170102, 10, -4 }, { 7605, 10, -3 }, { 135694, 10, -4 }, { 13581, 10, -3 }, { 144871, 10, -4 }, { 62038, 10, -4 }, { 5797, 10, -3 }, { 71983, 10, -4 }, { 48025, 10, -4 }, { 85996, 10, -4 }, { 43958, 10, -4 }, { 90063, 10, -4 }, { 10089, 10, -3 }, { 10955, 10, -3 }, { 85063, 10, -4 }, { 91754, 10, -4 }, { 12687, 10, -3 }, { 34013, 10, -4 }, { 11821, 10, -3 }, { 12687, 10, -3 }, { 10955, 10, -3 }, { 13581, 10, -3 }, { 11821, 10, -3 }, { 144296, 10, -4 }, { 144871, 10, -4 }, { 14418, 10, -3 }, { 153014, 10, -4 }, { 1615, 10, -2 }, { 152782, 10, -4 }, { 161615, 10, -4 }, { 2, 10, 0 }, { 178819, 10, -4 }, { 187421, 10, -4 }, { 196139, 10, -4 }, { 187305, 10, -4 }, { 20474, 10, -3 }, { 195907, 10, -4 }, { 204625, 10, -4 }, { 6247, 10, -3 }, { 56022, 10, -4 }, { 57538, 10, -4 }, { 63986, 10, -4 }, { 7155, 10, -3 }, { 77999, 10, -4 }, { 48458, 10, -4 }, { 42009, 10, -4 }, { 72406, 10, -4 }, { 85563, 10, -4 }, { 92011, 10, -4 }, { 43525, 10, -4 }, { 49974, 10, -4 }, { 78897, 10, -4 }, { 90465, 10, -4 }, { 11821, 10, -3 }, { 104181, 10, -4 }, { 11821, 10, -3 }, { 130289, 10, -4 }, { 150228, 10, -4 }, { 138776, 10, -4 }, { 153085, 10, -4 }, { 16702, 10, -3 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 182859, 10, -4 }, { 174889, 10, -4 }, { 19621, 10, -3 }, { 181901, 10, -4 }, { 195836, 10, -4 }, { 209958, 10, -4 } }, y { { -19254, 10, -4 }, { -4956, 10, -4 }, { 11346, 10, -4 }, { -40592, 10, -4 }, { -23366, 10, -4 }, { -9454, 10, -4 }, { -914, 10, -4 }, { 10945, 10, -4 }, { 41637, 10, -4 }, { 26083, 10, -4 }, { -11095, 10, -4 }, { -20231, 10, -4 }, { -1005, 10, -3 }, { -21276, 10, -4 }, { 131, 10, -4 }, { -30411, 10, -4 }, { 9266, 10, -4 }, { 21291, 10, -4 }, { 26291, 10, -4 }, { 17927, 10, -4 }, { 25358, 10, -4 }, { 26291, 10, -4 }, { -31457, 10, -4 }, { 21291, 10, -4 }, { 36291, 10, -4 }, { 36291, 10, -4 }, { 20944, 10, -4 }, { 41291, 10, -4 }, { 5845, 10, -4 }, { 36499, 10, -4 }, { -4154, 10, -4 }, { 10744, 10, -4 }, { -4355, 10, -4 }, { -9254, 10, -4 }, { 5645, 10, -4 }, { -41637, 10, -4 }, { -4555, 10, -4 }, { -9655, 10, -4 }, { -4755, 10, -4 }, { -19654, 10, -4 }, { -9855, 10, -4 }, { -24754, 10, -4 }, { -19854, 10, -4 }, { -491, 10, -3 }, { -9595, 10, -4 }, { -26416, 10, -4 }, { -2173, 10, -3 }, { -16235, 10, -4 }, { -1155, 10, -3 }, { -15091, 10, -4 }, { -19776, 10, -4 }, { 4102, 10, -4 }, { -6054, 10, -4 }, { -1369, 10, -4 }, { -36596, 10, -4 }, { -31911, 10, -4 }, { 18575, 10, -4 }, { 31423, 10, -4 }, { 15091, 10, -4 }, { 39391, 10, -4 }, { 47491, 10, -4 }, { 7907, 10, -4 }, { 3962, 10, -3 }, { -7192, 10, -4 }, { 16944, 10, -4 }, { 8682, 10, -4 }, { -35471, 10, -4 }, { -42285, 10, -4 }, { -47803, 10, -4 }, { 148, 10, -4 }, { 24, 10, -3 }, { 1444, 10, -4 }, { -22692, 10, -4 }, { -30954, 10, -4 }, { -23016, 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, 17, 18, 19, 19, 20, 22, 22, 22, 25, 26, 29, 29, 31, 32, 33, 33, 38, 38, 39, 40, 41, 42 }, aid2 { 17, 18, 25, 30, 27, 30, 20, 21, 24, 26, 21, 24, 25, 27, 28, 28, 31, 32, 34, 35, 34, 35, 39, 40, 41, 42, 43, 43 } } } } } }, 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 { 845, 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 15 }, { 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 "methyl 6-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-fury l]methylamino]hexanoate" }, { 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 "6-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-q uinazolinyl]-2-furanyl]methylamino]hexanoic acid methyl 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 "methyl 6-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2 -yl]methylamino]hexanoate" }, { 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 "methyl 6-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2 -yl]methylamino]hexanoate" }, { 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 "methyl 6-[[5-[4-[[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]amino]quinazolin-6-y l]furan-2-yl]methylamino]hexanoate" }, { 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 "6-[[5-[4-[3-chloro-4-(3-fluorobenzyl)oxy-anilino]quinazoli n-6-yl]-2-furyl]methylamino]hexanoic acid methyl 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/C33H32ClFN4O4/c1-41-32(40)8-3-2-4-15-36-19-26-11- 14-30(43-26)23-9-12-29-27(17-23)33(38-21-37-29)39-25-10-13-31(28(34)18-25)42-2 0-22-6-5-7-24(35)16-22/h5-7,9-14,16-18,21,36H,2-4,8,15,19-20H2,1H3,(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 "QWZWVXJTWNUIKR-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 { 66, 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 "602.2096114" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C33H32ClFN4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "603.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)CCCCCNCC1=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 "COC(=O)CCCCCNCC1=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 "602.2096114" } }, count { heavy-atom 43, 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 } } }