PC-Compounds ::= { { id { id cid 24818575 }, 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 }, element { f, 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, 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, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 26, 26, 27, 27, 28, 29, 30 }, aid2 { 21, 25, 28, 47, 29, 48, 8, 10, 12, 7, 18, 25, 43, 9, 14, 11, 15, 13, 31, 32, 12, 18, 33, 19, 20, 16, 34, 17, 35, 17, 36, 37, 38, 21, 39, 22, 40, 23, 23, 41, 42, 25, 26, 27, 29, 44, 28, 45, 30, 30, 46 }, order { single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single } }, stereo { planar { left 6, ltop -1, lbottom 7, right 18, rtop 11, rbottom 38, parity any, 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 }, conformers { { x { { 75673, 10, -4 }, { 79244, 10, -4 }, { 65422, 10, -4 }, { 98349, 10, -4 }, { 46783, 10, -4 }, { 59674, 10, -4 }, { 62781, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 59674, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 49889, 10, -4 }, { 62781, 10, -4 }, { 66353, 10, -4 }, { 72566, 10, -4 }, { 76138, 10, -4 }, { 79244, 10, -4 }, { 75673, 10, -4 }, { 72566, 10, -4 }, { 85458, 10, -4 }, { 68994, 10, -4 }, { 72101, 10, -4 }, { 88564, 10, -4 }, { 81886, 10, -4 }, { 43751, 10, -4 }, { 49684, 10, -4 }, { 58819, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 45749, 10, -4 }, { 5864, 10, -3 }, { 64427, 10, -4 }, { 80279, 10, -4 }, { 85311, 10, -4 }, { 5864, 10, -3 }, { 89598, 10, -4 }, { 62928, 10, -4 }, { 83812, 10, -4 }, { 67349, 10, -4 }, { 100276, 10, -4 } }, y { { -5583, 10, -3 }, { 8597, 10, -4 }, { 49936, 10, -4 }, { 39175, 10, -4 }, { -2319, 10, -3 }, { 4472, 10, -4 }, { 13978, 10, -4 }, { -20142, 10, -4 }, { -10142, 10, -4 }, { -32695, 10, -4 }, { -7095, 10, -4 }, { -15142, 10, -4 }, { -34757, 10, -4 }, { -25142, 10, -4 }, { -5142, 10, -4 }, { -20142, 10, -4 }, { -10142, 10, -4 }, { 241, 10, -3 }, { -44262, 10, -4 }, { -27314, 10, -4 }, { -46324, 10, -4 }, { -29376, 10, -4 }, { -38881, 10, -4 }, { 25545, 10, -4 }, { 1604, 10, -3 }, { 27607, 10, -4 }, { 32988, 10, -4 }, { 42493, 10, -4 }, { 37112, 10, -4 }, { 44556, 10, -4 }, { -33568, 10, -4 }, { -38891, 10, -4 }, { -15142, 10, -4 }, { -31342, 10, -4 }, { 1058, 10, -4 }, { -23242, 10, -4 }, { -7042, 10, -4 }, { 7025, 10, -4 }, { -48877, 10, -4 }, { -21421, 10, -4 }, { -24761, 10, -4 }, { -4016, 10, -3 }, { 18592, 10, -4 }, { 22993, 10, -4 }, { 3171, 10, -3 }, { 50449, 10, -4 }, { 5583, 10, -3 }, { 45068, 10, -4 } }, style { annotation { aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 8, 8, 9, 9, 11, 13, 13, 14, 15, 16, 19, 20, 21, 22, 24, 24, 26, 27, 28, 29 }, aid2 { 8, 12, 18, 9, 14, 11, 15, 12, 19, 20, 16, 17, 17, 21, 22, 23, 23, 26, 27, 29, 28, 30, 30 } } } } } }, 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 { 609, 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 5 }, { 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 3 }, { 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 5 }, { 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 '00000371E07B31000000000000000000000000000001600000003060 C000000000005801F400001F00180800000C0CC19E0C3CC6F36E1200A803357754009280203522 201AD8213E6CD80827F2C2959384710865C815C8D987BAE8D48E80000108000200000000021000 040000000000000000'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-[[1-[(3-fluorophenyl)methyl]indol-3-yl]methyleneamino]-3 ,5-dihydroxy-benzamide" }, { 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-[[1-[(3-fluorophenyl)methyl]-3-indolyl]methylideneamino] -3,5-dihydroxybenzamide" }, { 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-[[1-[(3-fluorophenyl)methyl]indol-3-yl]methyliden eamino]-3,5-dihydroxybenzamide" }, { 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-[[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino] -3,5-dihydroxybenzamide" }, { 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-[[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino] -3,5-bis(oxidanyl)benzamide" }, { 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 "N-[[1-(3-fluorobenzyl)indol-3-yl]methyleneamino]-3,5-dihyd roxy-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H18FN3O3/c24-18-5-3-4-15(8-18)13-27-14-17(21-6 -1-2-7-22(21)27)12-25-26-23(30)16-9-19(28)11-20(29)10-16/h1-12,14,28-29H,13H2, (H,26,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WVVKNKDBZMZCCR-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 { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "403.13321961" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H18FN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "403.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C2C(=C1)C(=CN2CC3=CC(=CC=C3)F)C=NNC(=O)C4=CC(=CC(=C4 )O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C2C(=C1)C(=CN2CC3=CC(=CC=C3)F)C=NNC(=O)C4=CC(=CC(=C4 )O)O" }, { 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 { 868, 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 "403.13321961" } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }