PC-Compounds ::= { { id { id cid 69808436 }, 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 }, element { cl, 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, 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, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 18, 19, 22, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31 }, aid2 { 32, 56, 27, 13, 15, 17, 29, 21, 12, 21, 22, 21, 25, 26, 20, 23, 42, 16, 24, 20, 24, 13, 33, 34, 35, 36, 16, 19, 20, 17, 18, 18, 19, 37, 38, 39, 40, 41, 27, 28, 43, 44, 45, 46, 47, 48, 49, 30, 31, 50, 51, 52, 53, 32, 54, 32, 55 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 130688, 10, -4 }, { 0, 10, 0 }, { 9605, 10, -3 }, { 61476, 10, -4 }, { 61476, 10, -4 }, { 35496, 10, -4 }, { 52816, 10, -4 }, { 44156, 10, -4 }, { 96281, 10, -4 }, { 96396, 10, -4 }, { 105457, 10, -4 }, { 52816, 10, -4 }, { 61476, 10, -4 }, { 87457, 10, -4 }, { 70136, 10, -4 }, { 87457, 10, -4 }, { 70136, 10, -4 }, { 78797, 10, -4 }, { 78797, 10, -4 }, { 96396, 10, -4 }, { 44156, 10, -4 }, { 61476, 10, -4 }, { 104883, 10, -4 }, { 105457, 10, -4 }, { 35496, 10, -4 }, { 52816, 10, -4 }, { 104767, 10, -4 }, { 1136, 10, -2 }, { 61476, 10, -4 }, { 113369, 10, -4 }, { 122202, 10, -4 }, { 122086, 10, -4 }, { 4671, 10, -3 }, { 50695, 10, -4 }, { 67582, 10, -4 }, { 63597, 10, -4 }, { 78797, 10, -4 }, { 78797, 10, -4 }, { 64576, 10, -4 }, { 66846, 10, -4 }, { 58376, 10, -4 }, { 90876, 10, -4 }, { 110814, 10, -4 }, { 38596, 10, -4 }, { 30126, 10, -4 }, { 32396, 10, -4 }, { 55916, 10, -4 }, { 58185, 10, -4 }, { 49716, 10, -4 }, { 113672, 10, -4 }, { 55276, 10, -4 }, { 61476, 10, -4 }, { 67676, 10, -4 }, { 113297, 10, -4 }, { 127607, 10, -4 }, { 1, 10, 0 } }, y { { 5999, 10, -4 }, { 51041, 10, -4 }, { 64, 10, -2 }, { 56744, 10, -4 }, { 36744, 10, -4 }, { 81744, 10, -4 }, { 81744, 10, -4 }, { 96744, 10, -4 }, { 26398, 10, -4 }, { 57091, 10, -4 }, { 41536, 10, -4 }, { 71744, 10, -4 }, { 66744, 10, -4 }, { 41744, 10, -4 }, { 51744, 10, -4 }, { 51744, 10, -4 }, { 41744, 10, -4 }, { 56744, 10, -4 }, { 36744, 10, -4 }, { 36398, 10, -4 }, { 86744, 10, -4 }, { 86744, 10, -4 }, { 21299, 10, -4 }, { 51953, 10, -4 }, { 101744, 10, -4 }, { 101744, 10, -4 }, { 11299, 10, -4 }, { 26198, 10, -4 }, { 26745, 10, -4 }, { 62, 10, -2 }, { 21098, 10, -4 }, { 11099, 10, -4 }, { 72821, 10, -4 }, { 65918, 10, -4 }, { 65668, 10, -4 }, { 72571, 10, -4 }, { 62944, 10, -4 }, { 30544, 10, -4 }, { 81375, 10, -4 }, { 89844, 10, -4 }, { 92114, 10, -4 }, { 23361, 10, -4 }, { 55073, 10, -4 }, { 107114, 10, -4 }, { 104844, 10, -4 }, { 96375, 10, -4 }, { 96375, 10, -4 }, { 104844, 10, -4 }, { 107114, 10, -4 }, { 32398, 10, -4 }, { 26745, 10, -4 }, { 20544, 10, -4 }, { 26745, 10, -4 }, { 0, 10, 0 }, { 24136, 10, -4 }, { 51041, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 14, 14, 14, 15, 15, 16, 17, 23, 23, 27, 28, 30, 31 }, aid2 { 16, 24, 20, 24, 16, 19, 20, 17, 18, 18, 19, 27, 28, 30, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 589, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB1000600000000000000000000000000000000003C60 80000000000000B1F400001F02100000000C0EE19E2E37F6F7C81400A803266374008288293127 A009D8203EEE988F2EE2C5FBDB873C2AEED61BDAE827B0D0130E20404102000240004080820400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-[4-(4-chloro-2-fluoro-anilino)-6-methoxy-quinazolin-7 -yl]oxyethyl]-1,3,3-trimethyl-urea;hydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-[[4-(4-chloro-2-fluoroanilino)-6-methoxy-7-quinazolin yl]oxy]ethyl]-1,3,3-trimethylurea;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-y l]oxyethyl]-1,3,3-trimethylurea;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-y l]oxyethyl]-1,3,3-trimethylurea;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-[4-[(4-chloranyl-2-fluoranyl-phenyl)amino]-6-methoxy- quinazolin-7-yl]oxyethyl]-1,3,3-trimethyl-urea;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-[4-(4-chloro-2-fluoro-anilino)-6-methoxy-quinazolin-7 -yl]oxyethyl]-1,3,3-trimethyl-urea;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H23ClFN5O3.ClH/c1-27(2)21(29)28(3)7-8-31-19-11 -17-14(10-18(19)30-4)20(25-12-24-17)26-16-6-5-13(22)9-15(16)23;/h5-6,9-12H,7-8 H2,1-4H3,(H,24,25,26);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DZKIMMKFNCOHPT-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "483.1240232" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H24Cl2FN5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "484.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(C)C(=O)N(C)CCOC1=C(C=C2C(=C1)N=CN=C2NC3=C(C=C(C=C3)Cl)F )OC.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(C)C(=O)N(C)CCOC1=C(C=C2C(=C1)N=CN=C2NC3=C(C=C(C=C3)Cl)F )OC.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 798, 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 "483.1240232" } }, count { heavy-atom 32, 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 2, tautomers -1 } } }