PC-Compounds ::= { { id { id cid 70304981 }, 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 }, element { cl, f, o, o, o, n, 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, 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, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 20, 20, 22, 23, 24, 24, 24, 25, 25, 27, 27, 28, 28, 29, 30, 30, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 37, 38, 38, 39, 39 }, aid2 { 31, 40, 12, 14, 30, 33, 26, 15, 18, 47, 21, 25, 53, 17, 29, 21, 29, 26, 37, 60, 12, 16, 20, 19, 16, 17, 21, 15, 22, 41, 42, 43, 23, 24, 44, 45, 22, 46, 23, 48, 49, 50, 26, 51, 52, 27, 28, 31, 54, 32, 55, 56, 31, 32, 57, 34, 58, 59, 35, 36, 38, 61, 39, 62, 63, 64, 65, 40, 66, 40, 67 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, 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 } }, 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 }, conformers { { x { { 128709, 10, -4 }, { 189269, 10, -4 }, { 75887, 10, -4 }, { 146144, 10, -4 }, { 3989, 10, -3 }, { 52092, 10, -4 }, { 111736, 10, -4 }, { 111852, 10, -4 }, { 120913, 10, -4 }, { 24067, 10, -4 }, { 85592, 10, -4 }, { 76932, 10, -4 }, { 102913, 10, -4 }, { 66105, 10, -4 }, { 62038, 10, -4 }, { 94252, 10, -4 }, { 102913, 10, -4 }, { 48025, 10, -4 }, { 67796, 10, -4 }, { 85592, 10, -4 }, { 111852, 10, -4 }, { 61105, 10, -4 }, { 94252, 10, -4 }, { 3808, 10, -3 }, { 120338, 10, -4 }, { 34013, 10, -4 }, { 120223, 10, -4 }, { 129056, 10, -4 }, { 120913, 10, -4 }, { 137542, 10, -4 }, { 128825, 10, -4 }, { 137658, 10, -4 }, { 154861, 10, -4 }, { 163463, 10, -4 }, { 163348, 10, -4 }, { 172181, 10, -4 }, { 2, 10, 0 }, { 171949, 10, -4 }, { 180783, 10, -4 }, { 180667, 10, -4 }, { 61605, 10, -4 }, { 68054, 10, -4 }, { 94252, 10, -4 }, { 47593, 10, -4 }, { 54041, 10, -4 }, { 66507, 10, -4 }, { 48448, 10, -4 }, { 80223, 10, -4 }, { 54939, 10, -4 }, { 94252, 10, -4 }, { 38512, 10, -4 }, { 32064, 10, -4 }, { 106332, 10, -4 }, { 114818, 10, -4 }, { 129127, 10, -4 }, { 12627, 10, -3 }, { 143062, 10, -4 }, { 158901, 10, -4 }, { 150931, 10, -4 }, { 20423, 10, -4 }, { 157943, 10, -4 }, { 172252, 10, -4 }, { 14336, 10, -4 }, { 17478, 10, -4 }, { 25664, 10, -4 }, { 171878, 10, -4 }, { 186187, 10, -4 } }, y { { -24866, 10, -4 }, { -30567, 10, -4 }, { 5732, 10, -4 }, { -15068, 10, -4 }, { -33934, 10, -4 }, { -6527, 10, -4 }, { 5332, 10, -4 }, { 36024, 10, -4 }, { 2047, 10, -3 }, { -26889, 10, -4 }, { 20678, 10, -4 }, { 15678, 10, -4 }, { 20678, 10, -4 }, { 3653, 10, -4 }, { -5482, 10, -4 }, { 15678, 10, -4 }, { 30678, 10, -4 }, { -15663, 10, -4 }, { 19745, 10, -4 }, { 30678, 10, -4 }, { 15331, 10, -4 }, { 12314, 10, -4 }, { 35678, 10, -4 }, { -16708, 10, -4 }, { 232, 10, -4 }, { -25844, 10, -4 }, { -9767, 10, -4 }, { 5131, 10, -4 }, { 30886, 10, -4 }, { -9968, 10, -4 }, { -14867, 10, -4 }, { 32, 10, -4 }, { -10168, 10, -4 }, { -15268, 10, -4 }, { -25267, 10, -4 }, { -10368, 10, -4 }, { -36024, 10, -4 }, { -30367, 10, -4 }, { -15468, 10, -4 }, { -25467, 10, -4 }, { -11667, 10, -4 }, { -6982, 10, -4 }, { 9478, 10, -4 }, { -21848, 10, -4 }, { -17163, 10, -4 }, { 2581, 10, -3 }, { -1511, 10, -4 }, { 33778, 10, -4 }, { 12962, 10, -4 }, { 41878, 10, -4 }, { -10523, 10, -4 }, { -15208, 10, -4 }, { 2294, 10, -4 }, { -12805, 10, -4 }, { 11331, 10, -4 }, { 34006, 10, -4 }, { 3069, 10, -4 }, { -5465, 10, -4 }, { -5373, 10, -4 }, { -21873, 10, -4 }, { -28305, 10, -4 }, { -4169, 10, -4 }, { -33502, 10, -4 }, { -41688, 10, -4 }, { -38546, 10, -4 }, { -36566, 10, -4 }, { -1243, 10, -3 } }, 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, 8, 8, 9, 9, 11, 11, 12, 13, 13, 13, 14, 17, 19, 20, 25, 25, 27, 28, 30, 30, 34, 34, 35, 36, 38, 39 }, aid2 { 12, 14, 17, 29, 21, 29, 16, 20, 19, 16, 17, 21, 22, 23, 22, 23, 27, 28, 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 { 79, 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 "2021.05.07" }, value ival 8 }, { 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 3 }, { 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 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 "2021.05.07" }, value binary '00000371E07BB1000400000000000000000000000001200000003C60 C1000000000000B1FC00001F02100000000C0EE19E2E37F6F6C81440A803A77374008288293527 E009D8A1BE6FD88E2EFBC5FFFB873D28ECD213D8E9A7B8D9F39E08400200020208001080040004 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 "3-[[5-[4-[3-chloro-4-[(4-fluorophenyl)methoxy]anilino]quin azolin-6-yl]-2-furyl]methylamino]-N-methyl-propanamide" }, { 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-[(4-fluorophenyl)methoxy]anilino]-6-q uinazolinyl]-2-furanyl]methylamino]-N-methylpropanamide" }, { 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 "3-[[5-[4-[3-chloro-4-[(4-fluorophenyl)methoxy]anilino]quin azolin-6-yl]furan-2-yl]methylamino]-N-methylpropanamide" }, { 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 "3-[[5-[4-[3-chloro-4-[(4-fluorophenyl)methoxy]anilino]quin azolin-6-yl]furan-2-yl]methylamino]-N-methylpropanamide" }, { 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 "3-[[5-[4-[[3-chloranyl-4-[(4-fluorophenyl)methoxy]phenyl]a mino]quinazolin-6-yl]furan-2-yl]methylamino]-N-methyl-propanamide" }, { 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-(4-fluorobenzyl)oxy-anilino]quinazoli n-6-yl]-2-furyl]methylamino]-N-methyl-propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C30H27ClFN5O3/c1-33-29(38)12-13-34-16-23-8-11-27( 40-23)20-4-9-26-24(14-20)30(36-18-35-26)37-22-7-10-28(25(31)15-22)39-17-19-2-5 -21(32)6-3-19/h2-11,14-15,18,34H,12-13,16-17H2,1H3,(H,33,38)(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 "BRCVGPMYJHMPOV-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "559.1786456" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H27ClFN5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "560.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CNC(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4) OCC5=CC=C(C=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 "CNC(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4) OCC5=CC=C(C=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 { 101, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "559.1786456" } }, count { heavy-atom 40, 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 } } }