PC-Compounds ::= { { id { id cid 663437 }, 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 { o, o, o, o, o, o, 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, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 31, 31, 31 }, aid2 { 9, 15, 17, 23, 16, 19, 28, 31, 32, 10, 11, 16, 32, 53, 54, 11, 12, 33, 13, 18, 34, 35, 36, 14, 37, 38, 17, 19, 15, 39, 40, 41, 42, 17, 21, 22, 20, 23, 26, 24, 43, 25, 44, 27, 28, 45, 28, 46, 29, 47, 30, 48, 30, 49, 50, 32, 51, 52 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 11, bottom 12, below 33, parity any, type tetrahedral }, tetrahedral { center 10, above 7, top 13, bottom 18, below 34, parity any, type tetrahedral } }, 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 { { 81552, 10, -4 }, { 4666, 10, -3 }, { 67889, 10, -4 }, { 4666, 10, -3 }, { 77209, 10, -4 }, { 83422, 10, -4 }, { 70619, 10, -4 }, { 99886, 10, -4 }, { 85619, 10, -4 }, { 64783, 10, -4 }, { 80619, 10, -4 }, { 95564, 10, -4 }, { 55321, 10, -4 }, { 97643, 10, -4 }, { 88983, 10, -4 }, { 64783, 10, -4 }, { 55321, 10, -4 }, { 67889, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 61211, 10, -4 }, { 77674, 10, -4 }, { 38, 10, -1 }, { 64318, 10, -4 }, { 80781, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 74103, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 86994, 10, -4 }, { 90101, 10, -4 }, { 79427, 10, -4 }, { 70908, 10, -4 }, { 86445, 10, -4 }, { 79542, 10, -4 }, { 10173, 10, -3 }, { 95564, 10, -4 }, { 100165, 10, -4 }, { 10354, 10, -3 }, { 84376, 10, -4 }, { 92627, 10, -4 }, { 55144, 10, -4 }, { 81815, 10, -4 }, { 60177, 10, -4 }, { 86848, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 872, 10, -2 }, { 93132, 10, -4 }, { 101812, 10, -4 }, { 104027, 10, -4 } }, y { { -38348, 10, -4 }, { -30552, 10, -4 }, { -38104, 10, -4 }, { -552, 10, -4 }, { 25516, 10, -4 }, { 44527, 10, -4 }, { -20552, 10, -4 }, { 39146, 10, -4 }, { -29212, 10, -4 }, { -12505, 10, -4 }, { -20552, 10, -4 }, { -30258, 10, -4 }, { -15552, 10, -4 }, { -40039, 10, -4 }, { -45039, 10, -4 }, { -28599, 10, -4 }, { -25552, 10, -4 }, { -2999, 10, -4 }, { -10552, 10, -4 }, { -15552, 10, -4 }, { 4444, 10, -4 }, { -937, 10, -4 }, { -25552, 10, -4 }, { 13949, 10, -4 }, { 8568, 10, -4 }, { -10205, 10, -4 }, { -30899, 10, -4 }, { 16011, 10, -4 }, { -15344, 10, -4 }, { -2576, 10, -3 }, { 27578, 10, -4 }, { 37084, 10, -4 }, { -29537, 10, -4 }, { -11543, 10, -4 }, { -18431, 10, -4 }, { -14446, 10, -4 }, { -29609, 10, -4 }, { -24058, 10, -4 }, { -45703, 10, -4 }, { -38123, 10, -4 }, { -49188, 10, -4 }, { -50055, 10, -4 }, { 3165, 10, -4 }, { -5552, 10, -4 }, { 18564, 10, -4 }, { 9847, 10, -4 }, { -4006, 10, -4 }, { -37098, 10, -4 }, { -12223, 10, -4 }, { -28881, 10, -4 }, { 21382, 10, -4 }, { 26705, 10, -4 }, { 45039, 10, -4 }, { 34531, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 9, 10, 13, 13, 18, 18, 19, 20, 20, 21, 22, 23, 24, 25, 26, 27, 29 }, aid2 { 17, 23, 11, 18, 17, 19, 21, 22, 20, 23, 26, 24, 25, 27, 28, 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 { 802, 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 1 }, { 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 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 "2021.05.07" }, value binary '00000371E07B38000000000000000000000000000001220000003060 80000000000058814000001E00100000000C3CE198063006834004008802A15210028208002420 000888014E0CC80E263E84B51F873968E4F61198A98798D8E38E20000000000800004000000000 100000000000000000'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 "2-[4-[3,9-dioxo-2-(tetrahydrofuran-2-ylmethyl)-1H-chromeno [2,3-c]pyrrol-1-yl]phenoxy]acetamide" }, { 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 "2-[4-[3,9-dioxo-2-(2-oxolanylmethyl)-1H-[1]benzopyrano[2,3 -c]pyrrol-1-yl]phenoxy]acetamide" }, { 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 "2-[4-[3,9-dioxo-2-(oxolan-2-ylmethyl)-1H-chromeno[2 ,3-c]pyrrol-1-yl]phenoxy]acetamide" }, { 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 "2-[4-[3,9-dioxo-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]py rrol-1-yl]phenoxy]acetamide" }, { 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 "2-[4-[3,9-bis(oxidanylidene)-2-(oxolan-2-ylmethyl)-1H-chro meno[2,3-c]pyrrol-1-yl]phenoxy]ethanamide" }, { 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 "2-[4-[3,9-diketo-2-(tetrahydrofurfuryl)-1H-chromeno[2,3-c] pyrrol-1-yl]phenoxy]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H22N2O6/c25-19(27)13-31-15-9-7-14(8-10-15)21-2 0-22(28)17-5-1-2-6-18(17)32-23(20)24(29)26(21)12-16-4-3-11-30-16/h1-2,5-10,16, 21H,3-4,11-13H2,(H2,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RGFIBOJJHMMWEH-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 { 18, 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 "434.14778643" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H22N2O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "434.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(OC1)CN2C(C3=C(C2=O)OC4=CC=CC=C4C3=O)C5=CC=C(C=C5)OCC( =O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(OC1)CN2C(C3=C(C2=O)OC4=CC=CC=C4C3=O)C5=CC=C(C=C5)OCC( =O)N" }, { 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 { 108, 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 "434.14778643" } }, count { heavy-atom 32, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }