PC-Compounds ::= { { id { id cid 6520605 }, 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 }, element { s, o, 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, 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, 3, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 16, 16, 18, 18, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 31, 33, 33, 33 }, aid2 { 12, 17, 16, 24, 19, 33, 14, 17, 20, 32, 55, 32, 11, 14, 17, 20, 23, 40, 20, 34, 35, 14, 15, 15, 18, 21, 36, 19, 22, 19, 37, 22, 38, 39, 25, 27, 28, 32, 41, 26, 42, 29, 31, 30, 43, 44, 45, 46, 30, 47, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 24, above 2, top 28, bottom 32, below 41, parity any, type tetrahedral }, planar { left 12, ltop 1, lbottom 14, right 15, rtop 13, rbottom 36, 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, 55 }, conformers { { x { { 63776, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 48255, 10, -4 }, { 80413, 10, -4 }, { 85358, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 65468, 10, -4 }, { 83548, 10, -4 }, { 69535, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 55686, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 70468, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 7948, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 93493, 10, -4 }, { 54641, 10, -4 }, { 99371, 10, -4 }, { 109316, 10, -4 }, { 9756, 10, -3 }, { 63301, 10, -4 }, { 113383, 10, -4 }, { 107506, 10, -4 }, { 115194, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 69968, 10, -4 }, { 63519, 10, -4 }, { 40611, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 79904, 10, -4 }, { 54641, 10, -4 }, { 96849, 10, -4 }, { 93916, 10, -4 }, { 66401, 10, -4 }, { 68671, 10, -4 }, { 60201, 10, -4 }, { 119549, 10, -4 }, { 110027, 10, -4 }, { 110178, 10, -4 }, { 118838, 10, -4 }, { 12021, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 63301, 10, -4 } }, y { { 10249, 10, -4 }, { -30683, 10, -4 }, { -20683, 10, -4 }, { 30953, 10, -4 }, { 16636, 10, -4 }, { 28432, 10, -4 }, { -50683, 10, -4 }, { -50683, 10, -4 }, { 26341, 10, -4 }, { 45657, 10, -4 }, { 35476, 10, -4 }, { 14317, 10, -4 }, { -683, 10, -4 }, { 24262, 10, -4 }, { 9317, 10, -4 }, { -20683, 10, -4 }, { 17681, 10, -4 }, { -5683, 10, -4 }, { -15683, 10, -4 }, { 36522, 10, -4 }, { -5683, 10, -4 }, { -15683, 10, -4 }, { 46702, 10, -4 }, { -35683, 10, -4 }, { 38612, 10, -4 }, { 39658, 10, -4 }, { 55838, 10, -4 }, { -30683, 10, -4 }, { 48793, 10, -4 }, { 56883, 10, -4 }, { 31568, 10, -4 }, { -45683, 10, -4 }, { -15683, 10, -4 }, { 41661, 10, -4 }, { 36976, 10, -4 }, { 12417, 10, -4 }, { -2583, 10, -4 }, { -2583, 10, -4 }, { -18783, 10, -4 }, { 50673, 10, -4 }, { -29483, 10, -4 }, { 32948, 10, -4 }, { 60854, 10, -4 }, { -36053, 10, -4 }, { -27583, 10, -4 }, { -25314, 10, -4 }, { 49441, 10, -4 }, { 62547, 10, -4 }, { 27923, 10, -4 }, { 26552, 10, -4 }, { 35212, 10, -4 }, { -10314, 10, -4 }, { -12583, 10, -4 }, { -21053, 10, -4 }, { -56883, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 16, 16, 18, 21, 23, 23, 24, 25, 26, 27, 29 }, aid2 { 18, 21, 19, 22, 19, 22, 25, 27, 28, 26, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.08.04" }, 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 8 }, { 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 8 }, { 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 '00000371E07B38004000000000000000000000000001600000003060 00000000000000014000001E04100800000C1CE1D80632CE83C00608880225D258028208006122 10088801CEECC80D6622C4B1BF96782AE4D631CBE98790C0100E20000140000040004000028000 008000000000000000'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-[2-methoxy-4-[(Z)-[3-[2-(3-methylanilino)-2-oxo-ethyl]-2 ,4-dioxo-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid" }, { 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-[2-methoxy-4-[(Z)-[3-[2-(3-methylanilino)-2-oxoethyl]-2, 4-dioxo-5-thiazolidinylidene]methyl]phenoxy]propanoic acid" }, { 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-[2-methoxy-4-[(Z)-[3-[2-(3-methylanilino)-2-oxoet hyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid" }, { 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-[2-methoxy-4-[(Z)-[3-[2-(3-methylanilino)-2-oxoethyl]-2, 4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid" }, { 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-[2-methoxy-4-[(Z)-[3-[2-[(3-methylphenyl)amino]-2-oxidan ylidene-ethyl]-2,4-bis(oxidanylidene)-1,3-thiazolidin-5-ylidene]methyl]phenoxy ]propanoic acid" }, { 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-[(Z)-[2,4-diketo-3-[2-keto-2-(m-toluidino)ethyl]thiaz olidin-5-ylidene]methyl]-2-methoxy-phenoxy]propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H22N2O7S/c1-13-5-4-6-16(9-13)24-20(26)12-25-21 (27)19(33-23(25)30)11-15-7-8-17(18(10-15)31-3)32-14(2)22(28)29/h4-11,14H,12H2, 1-3H3,(H,24,26)(H,28,29)/b19-11-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IOMQXOKVXRECFX-ODLFYWEKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 36, 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 "470.11477222" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H22N2O7S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "470.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC=C1)NC(=O)CN2C(=O)C(=CC3=CC(=C(C=C3)OC(C)C(=O)O) OC)SC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC=C1)NC(=O)CN2C(=O)/C(=C/C3=CC(=C(C=C3)OC(C)C(=O) O)OC)/SC2=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 148, 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 "470.11477222" } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }