PC-Compounds ::= { { id { id cid 69051918 }, 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 }, element { 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, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 25, 25, 26, 27, 27, 28, 28, 29, 30, 31, 32, 32, 32, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37, 38, 38, 39 }, aid2 { 37, 14, 15, 17, 18, 21, 32, 30, 33, 29, 34, 11, 12, 13, 24, 25, 56, 22, 26, 24, 26, 14, 40, 41, 15, 42, 43, 16, 44, 45, 46, 47, 48, 49, 17, 50, 51, 52, 53, 19, 21, 20, 54, 22, 24, 23, 23, 55, 27, 28, 57, 29, 58, 31, 59, 30, 31, 60, 61, 62, 63, 35, 36, 64, 65, 66, 37, 67, 38, 68, 39, 39, 69, 70 }, order { single, single, single, single, single, single, single, single, single, 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, double, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 175812, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 141174, 10, -4 }, { 123739, 10, -4 }, { 3732, 10, -3 }, { 106766, 10, -4 }, { 106882, 10, -4 }, { 115942, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 106882, 10, -4 }, { 115368, 10, -4 }, { 115942, 10, -4 }, { 115252, 10, -4 }, { 124085, 10, -4 }, { 123854, 10, -4 }, { 132572, 10, -4 }, { 132687, 10, -4 }, { 71962, 10, -4 }, { 149891, 10, -4 }, { 115021, 10, -4 }, { 158493, 10, -4 }, { 150007, 10, -4 }, { 16721, 10, -3 }, { 158724, 10, -4 }, { 167326, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 101361, 10, -4 }, { 1213, 10, -2 }, { 109847, 10, -4 }, { 124157, 10, -4 }, { 138092, 10, -4 }, { 78162, 10, -4 }, { 71962, 10, -4 }, { 65762, 10, -4 }, { 111983, 10, -4 }, { 109616, 10, -4 }, { 118059, 10, -4 }, { 158421, 10, -4 }, { 144673, 10, -4 }, { 158796, 10, -4 }, { 172731, 10, -4 } }, y { { -23424, 10, -4 }, { -2278, 10, -4 }, { 7722, 10, -4 }, { 27722, 10, -4 }, { -23023, 10, -4 }, { -32822, 10, -4 }, { 7722, 10, -4 }, { -2624, 10, -4 }, { 28068, 10, -4 }, { 12514, 10, -4 }, { -2278, 10, -4 }, { 12722, 10, -4 }, { 12722, 10, -4 }, { -7278, 10, -4 }, { 7722, 10, -4 }, { 7722, 10, -4 }, { 12722, 10, -4 }, { 12722, 10, -4 }, { 7722, 10, -4 }, { 12722, 10, -4 }, { 22722, 10, -4 }, { 22722, 10, -4 }, { 27722, 10, -4 }, { 7375, 10, -4 }, { -7724, 10, -4 }, { 2293, 10, -3 }, { -17723, 10, -4 }, { -2824, 10, -4 }, { -22823, 10, -4 }, { -17924, 10, -4 }, { -7924, 10, -4 }, { 37722, 10, -4 }, { -18124, 10, -4 }, { -37722, 10, -4 }, { -23224, 10, -4 }, { -8124, 10, -4 }, { -18324, 10, -4 }, { -3225, 10, -4 }, { -8325, 10, -4 }, { -8104, 10, -4 }, { -1202, 10, -4 }, { 17471, 10, -4 }, { 17471, 10, -4 }, { 17471, 10, -4 }, { 17471, 10, -4 }, { -12028, 10, -4 }, { -12028, 10, -4 }, { 13548, 10, -4 }, { 6645, 10, -4 }, { 2972, 10, -4 }, { 2972, 10, -4 }, { 17471, 10, -4 }, { 17471, 10, -4 }, { 1522, 10, -4 }, { 33922, 10, -4 }, { -5662, 10, -4 }, { 26051, 10, -4 }, { -20761, 10, -4 }, { 3375, 10, -4 }, { -4886, 10, -4 }, { 37722, 10, -4 }, { 43922, 10, -4 }, { 37722, 10, -4 }, { -32317, 10, -4 }, { -4076, 10, -3 }, { -43127, 10, -4 }, { -29423, 10, -4 }, { -4963, 10, -4 }, { 2975, 10, -4 }, { -5287, 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 }, aid1 { 9, 9, 10, 10, 18, 18, 19, 20, 20, 21, 22, 25, 25, 27, 28, 29, 30, 33, 33, 35, 36, 37, 38 }, aid2 { 22, 26, 24, 26, 19, 21, 20, 22, 24, 23, 23, 27, 28, 29, 31, 30, 31, 35, 36, 37, 38, 39, 39 } } } } } }, 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 { 719, 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 "2021.10.14" }, value ival 10 }, { 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 1 }, { 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 11 }, { 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 '00000371E07BB9000000000000000000000000000000000000003C78 C1020000000000B1F400001F00100000000C0CE19E0E37F6F7C81400A003266364008288293122 A009D8203EEC988F2EE2C4F9DB873C2AEED01BDAE827B0D0130E20400102000240004080020400 048000000000000000'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-[4-(3-fluorophenoxy)-3-methoxy-phenyl]-7-methoxy-6-(3-mo rpholinopropoxy)quinazolin-4-amine" }, { 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-[4-(3-fluorophenoxy)-3-methoxyphenyl]-7-methoxy-6-[3-(4- morpholinyl)propoxy]-4-quinazolinamine" }, { 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-[4-(3-fluorophenoxy)-3-methoxyphenyl]-7-methoxy-6 -(3-morpholin-4-ylpropoxy)quinazolin-4-amine" }, { 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-[4-(3-fluorophenoxy)-3-methoxyphenyl]-7-methoxy-6-(3-mor pholin-4-ylpropoxy)quinazolin-4-amine" }, { 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 "N-[4-(3-fluoranylphenoxy)-3-methoxy-phenyl]-7-methoxy-6-(3 -morpholin-4-ylpropoxy)quinazolin-4-amine" }, { 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 "[4-(3-fluorophenoxy)-3-methoxy-phenyl]-[7-methoxy-6-(3-mor pholinopropoxy)quinazolin-4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C29H31FN4O5/c1-35-26-16-21(7-8-25(26)39-22-6-3-5- 20(30)15-22)33-29-23-17-28(27(36-2)18-24(23)31-19-32-29)38-12-4-9-34-10-13-37- 14-11-34/h3,5-8,15-19H,4,9-14H2,1-2H3,(H,31,32,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KSUOMLVSVWKTAW-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 { 5, 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 "534.22784826" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C29H31FN4O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "534.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=CC(=C1)NC2=NC=NC3=CC(=C(C=C32)OCCCN4CCOCC4)OC)OC5 =CC(=CC=C5)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=CC(=C1)NC2=NC=NC3=CC(=C(C=C32)OCCCN4CCOCC4)OC)OC5 =CC(=CC=C5)F" }, { 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 { 872, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "534.22784826" } }, count { heavy-atom 39, 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 } } }