PC-Compounds ::= { { id { id cid 9911830 }, 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 }, element { cl, 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, 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, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 13, 14, 14, 15, 16, 16, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 25, 27, 27, 27, 28, 29, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 24, 13, 19, 15, 27, 17, 29, 10, 31, 26, 12, 20, 21, 26, 40, 26, 28, 41, 28, 12, 13, 14, 16, 18, 15, 33, 17, 17, 34, 20, 35, 22, 23, 36, 24, 25, 24, 37, 25, 38, 39, 42, 43, 44, 30, 45, 46, 47, 31, 48, 32, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 71777, 10, -4 }, { 54804, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 131113, 10, -4 }, { 98045, 10, -4 }, { 5492, 10, -3 }, { 89212, 10, -4 }, { 106531, 10, -4 }, { 124337, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 5492, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 63981, 10, -4 }, { 63406, 10, -4 }, { 63981, 10, -4 }, { 8061, 10, -3 }, { 63291, 10, -4 }, { 72124, 10, -4 }, { 71893, 10, -4 }, { 80726, 10, -4 }, { 9793, 10, -3 }, { 2, 10, 0 }, { 115249, 10, -4 }, { 2, 10, 0 }, { 116409, 10, -4 }, { 126214, 10, -4 }, { 130387, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 69338, 10, -4 }, { 69338, 10, -4 }, { 57886, 10, -4 }, { 72196, 10, -4 }, { 86131, 10, -4 }, { 8914, 10, -3 }, { 10646, 10, -3 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 11185, 10, -3 }, { 124752, 10, -4 }, { 132974, 10, -4 }, { 136021, 10, -4 } }, y { { 35272, 10, -4 }, { 5074, 10, -4 }, { -5272, 10, -4 }, { -25272, 10, -4 }, { 17593, 10, -4 }, { 10574, 10, -4 }, { -25619, 10, -4 }, { 25473, 10, -4 }, { 25673, 10, -4 }, { 24946, 10, -4 }, { -10272, 10, -4 }, { -20272, 10, -4 }, { -4926, 10, -4 }, { -5272, 10, -4 }, { -10272, 10, -4 }, { -25272, 10, -4 }, { -20272, 10, -4 }, { -10064, 10, -4 }, { 10174, 10, -4 }, { -2048, 10, -3 }, { 20373, 10, -4 }, { 20173, 10, -4 }, { 5274, 10, -4 }, { 25273, 10, -4 }, { 10374, 10, -4 }, { 20574, 10, -4 }, { 4728, 10, -4 }, { 20774, 10, -4 }, { -35272, 10, -4 }, { 10841, 10, -4 }, { 8875, 10, -4 }, { -212, 10, -4 }, { 928, 10, -4 }, { -31472, 10, -4 }, { -6943, 10, -4 }, { -23601, 10, -4 }, { 23211, 10, -4 }, { -925, 10, -4 }, { 7336, 10, -4 }, { 31673, 10, -4 }, { 31873, 10, -4 }, { 4728, 10, -4 }, { 10928, 10, -4 }, { 4728, 10, -4 }, { -35272, 10, -4 }, { -41472, 10, -4 }, { -35272, 10, -4 }, { 664, 10, -3 }, { -2799, 10, -4 }, { -5847, 10, -4 }, { 2375, 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 }, aid1 { 5, 5, 7, 7, 10, 11, 11, 11, 12, 13, 14, 15, 16, 18, 19, 19, 21, 21, 22, 23, 28, 30 }, aid2 { 10, 31, 12, 20, 28, 12, 13, 14, 16, 18, 15, 17, 17, 20, 22, 23, 24, 25, 24, 25, 30, 31 } } } } } }, 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 { 631, 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 7 }, { 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 2 }, { 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 6 }, { 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 '00000371E07BB8000400000000000000000000000001600000003C60 80000000000000B1FC00001E02140000000C0EC19E263FF6F2D81400A903B67776008288203527 2029D8213EEEDA8D26EAC5B39BC638AAEED51BCAE867F0F0BF0E20400103000240104080020600 048020000000000000'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 "1-[2-chloro-4-[(6,7-dimethoxy-4-quinolyl)oxy]phenyl]-3-(5- methylisoxazol-3-yl)urea" }, { 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 "1-[2-chloro-4-[(6,7-dimethoxy-4-quinolinyl)oxy]phenyl]-3-( 5-methyl-3-isoxazolyl)urea" }, { 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 "1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5- methyl-1,2-oxazol-3-yl)urea" }, { 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 "1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5- methyl-1,2-oxazol-3-yl)urea" }, { 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 "1-[2-chloranyl-4-(6,7-dimethoxyquinolin-4-yl)oxy-phenyl]-3 -(5-methyl-1,2-oxazol-3-yl)urea" }, { 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 "1-[2-chloro-4-[(6,7-dimethoxy-4-quinolyl)oxy]phenyl]-3-(5- methylisoxazol-3-yl)urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5 -4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,( H2,25,26,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SPMVMDHWKHCIDT-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 { 4, 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 "454.1043974" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H19ClN4O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "454.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=NO1)NC(=O)NC2=C(C=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC )OC)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=NO1)NC(=O)NC2=C(C=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC )OC)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 108, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "454.1043974" } }, 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 1, tautomers -1 } } }