PC-Compounds ::= { { id { id cid 56642935 }, 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 }, element { f, o, o, o, o, 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, 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, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 30, 16, 31, 18, 32, 20, 21, 10, 20, 36, 8, 12, 21, 44, 11, 12, 13, 11, 15, 33, 23, 17, 34, 16, 19, 21, 17, 35, 18, 37, 24, 25, 38, 22, 26, 27, 39, 40, 41, 25, 42, 43, 28, 45, 29, 46, 30, 47, 30, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop -1, lbottom 8, right 12, rtop 9, rbottom 23, parity same, type planar } }, 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 }, conformers { { x { { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 49272, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 77522, 10, -4 }, { 85991, 10, -4 }, { 83722, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 3176, 10, -3 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 } }, y { { 6, 10, 0 }, { -3, 10, 0 }, { -5, 10, 0 }, { 45, 10, -1 }, { -15, 10, -1 }, { 3, 10, 0 }, { -5, 10, -1 }, { -15, 10, -1 }, { 1, 10, 0 }, { 25, 10, -1 }, { 15, 10, -1 }, { -0, 10, 0 }, { 15, 10, -1 }, { -3, 10, 0 }, { 3, 10, 0 }, { -35, 10, -1 }, { 25, 10, -1 }, { -45, 10, -1 }, { -35, 10, -1 }, { 4, 10, 0 }, { -2, 10, 0 }, { 45, 10, -1 }, { -5, 10, -1 }, { -5, 10, 0 }, { -45, 10, -1 }, { 55, 10, -1 }, { 4, 10, 0 }, { 6, 10, 0 }, { 45, 10, -1 }, { 55, 10, -1 }, { -35, 10, -1 }, { -6, 10, 0 }, { 119, 10, -2 }, { 119, 10, -2 }, { 362, 10, -2 }, { 269, 10, -2 }, { 281, 10, -2 }, { -319, 10, -2 }, { -10369, 10, -4 }, { -81, 10, -2 }, { 369, 10, -4 }, { -562, 10, -2 }, { -481, 10, -2 }, { -181, 10, -2 }, { 581, 10, -2 }, { 338, 10, -2 }, { 662, 10, -2 }, { 419, 10, -2 }, { -29631, 10, -4 }, { -381, 10, -2 }, { -40369, 10, -4 }, { -6, 10, 0 }, { -662, 10, -2 }, { -6, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 13, 14, 14, 15, 16, 18, 19, 22, 22, 24, 26, 27, 28, 29 }, aid2 { 11, 13, 11, 15, 17, 16, 19, 17, 18, 24, 25, 26, 27, 25, 28, 29, 30, 30 } } } } } }, 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 { 666, 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 6 }, { 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 7 }, { 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 '00000371E07B39000000000000000000000000000000000000003060 C0000000000000015000001F00180000000C0C81980A32C682E20400A803257250009208002522 001A880136ECD80D26B6C4B59B84316A66FC11CAE987BAC8B08E00000140000840000000028000 108000000000000000'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 "N-[(E)-1-[3-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino ]-2,3-dimethoxy-benzamide" }, { 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 "N-[(E)-1-[3-[[(4-fluorophenyl)-oxomethyl]amino]phenyl]ethy lideneamino]-2,3-dimethoxybenzamide" }, { 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 "N-[(E)-1-[3-[(4-fluorobenzoyl)amino]phenyl]e thylideneamino]-2,3-dimethoxybenzamide" }, { 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 "N-[(E)-1-[3-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino ]-2,3-dimethoxybenzamide" }, { 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 "N-[(E)-1-[3-[(4-fluorophenyl)carbonylamino]phenyl]ethylide neamino]-2,3-dimethoxy-benzamide" }, { 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 "N-[(E)-1-[3-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino ]-2,3-dimethoxy-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H22FN3O4/c1-15(27-28-24(30)20-8-5-9-21(31-2)22 (20)32-3)17-6-4-7-19(14-17)26-23(29)16-10-12-18(25)13-11-16/h4-14H,1-3H3,(H,26 ,29)(H,28,30)/b27-15+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JPBYUZXHZAXCDW-JFLMPSFJSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 39, 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 "435.15943435" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H22FN3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "435.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=NNC(=O)C1=C(C(=CC=C1)OC)OC)C2=CC(=CC=C2)NC(=O)C3=CC=C( C=C3)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C/C(=N\NC(=O)C1=C(C(=CC=C1)OC)OC)/C2=CC(=CC=C2)NC(=O)C3=CC =C(C=C3)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 89, 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 "435.15943435" } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }