PC-Compounds ::= { { id { id cid 39428307 }, 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 { s, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 12, 13, 11, 26, 32, 33, 33, 8, 11, 12, 12, 21, 9, 34, 35, 10, 36, 37, 15, 16, 13, 14, 17, 38, 18, 39, 19, 40, 22, 23, 20, 41, 20, 42, 43, 27, 28, 24, 44, 25, 45, 26, 46, 26, 47, 29, 48, 30, 49, 31, 50, 31, 51, 52, 33, 53, 54 }, order { single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 1, lbottom 11, right 14, rtop 38, rbottom 17, parity opposite, 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 { { 47026, 10, -4 }, { 57195, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 61808, 10, -4 }, { 60875, 10, -4 }, { 71753, 10, -4 }, { 77631, 10, -4 }, { 87576, 10, -4 }, { 55116, 10, -4 }, { 56808, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 91643, 10, -4 }, { 93454, 10, -4 }, { 3732, 10, -3 }, { 101588, 10, -4 }, { 103399, 10, -4 }, { 107466, 10, -4 }, { 54997, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 59064, 10, -4 }, { 45052, 10, -4 }, { 53187, 10, -4 }, { 39174, 10, -4 }, { 43241, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 70044, 10, -4 }, { 77325, 10, -4 }, { 7934, 10, -3 }, { 72058, 10, -4 }, { 31951, 10, -4 }, { 87999, 10, -4 }, { 90932, 10, -4 }, { 10411, 10, -3 }, { 107043, 10, -4 }, { 113632, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 6523, 10, -3 }, { 4253, 10, -3 }, { 55708, 10, -4 }, { 33008, 10, -4 }, { 39597, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 } }, y { { 19207, 10, -4 }, { -4587, 10, -4 }, { -35738, 10, -4 }, { -55738, 10, -4 }, { -55738, 10, -4 }, { 12626, 10, -4 }, { 30422, 10, -4 }, { 11581, 10, -4 }, { 19671, 10, -4 }, { 18626, 10, -4 }, { 5195, 10, -4 }, { 21286, 10, -4 }, { 9262, 10, -4 }, { 4262, 10, -4 }, { 949, 10, -3 }, { 26716, 10, -4 }, { -5738, 10, -4 }, { 8445, 10, -4 }, { 25671, 10, -4 }, { 16535, 10, -4 }, { 38512, 10, -4 }, { -10738, 10, -4 }, { -10738, 10, -4 }, { -20738, 10, -4 }, { -20738, 10, -4 }, { -25738, 10, -4 }, { 47648, 10, -4 }, { 37467, 10, -4 }, { 55738, 10, -4 }, { 45557, 10, -4 }, { 54692, 10, -4 }, { -40738, 10, -4 }, { -50738, 10, -4 }, { 5621, 10, -4 }, { 8863, 10, -4 }, { 25631, 10, -4 }, { 22389, 10, -4 }, { 7362, 10, -4 }, { 4475, 10, -4 }, { 3238, 10, -3 }, { 2781, 10, -4 }, { 30687, 10, -4 }, { 15887, 10, -4 }, { -7638, 10, -4 }, { -7638, 10, -4 }, { -23838, 10, -4 }, { -23838, 10, -4 }, { 48296, 10, -4 }, { 31803, 10, -4 }, { 61402, 10, -4 }, { 44909, 10, -4 }, { 59708, 10, -4 }, { -34912, 10, -4 }, { -41814, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 15, 16, 17, 17, 18, 19, 21, 21, 22, 23, 24, 25, 27, 28, 29, 30 }, aid2 { 15, 16, 18, 19, 22, 23, 20, 20, 27, 28, 24, 25, 26, 26, 29, 30, 31, 31 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 727, 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 0 }, { 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 '00000371E07B38004000000000000000000000000001600000003060 C0000000000000015000001E04000000000C0CE1D80631CE83000408A80225D27C028218016022 100988004E6CC80D262284B99F863820E4C6118AE98790C0800E20000000000000004000000000 000000000000000000'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-[(E)-[4-oxo-3-(2-phenylethyl)-2-phenylimino-thiazolid in-5-ylidene]methyl]phenoxy]acetate" }, { 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-[(E)-[4-oxo-3-(2-phenylethyl)-2-phenylimino-5-thiazol idinylidene]methyl]phenoxy]acetate" }, { 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-[(E)-[4-oxo-3-(2-phenylethyl)-2-phenylimino-1, 3-thiazolidin-5-ylidene]methyl]phenoxy]acetate" }, { 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-[(E)-[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiaz olidin-5-ylidene]methyl]phenoxy]acetate" }, { 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-[(E)-[4-oxidanylidene-3-(2-phenylethyl)-2-phenylimino -1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethanoate" }, { 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-[(E)-(4-keto-3-phenethyl-2-phenylimino-thiazolidin-5- ylidene)methyl]phenoxy]acetate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H22N2O4S/c29-24(30)18-32-22-13-11-20(12-14-22) 17-23-25(31)28(16-15-19-7-3-1-4-8-19)26(33-23)27-21-9-5-2-6-10-21/h1-14,17H,15 -16,18H2,(H,29,30)/p-1/b23-17+,27-26?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UMJLQKPOLJMNIH-GXVPZIMRSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 64, 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 "457.12220333" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H21N2O4S-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "457.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CCN2C(=O)C(=CC3=CC=C(C=C3)OCC(=O)[O-])SC2=NC4 =CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CCN2C(=O)/C(=C\C3=CC=C(C=C3)OCC(=O)[O-])/SC2= NC4=CC=CC=C4" }, { 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 { 107, 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 "457.12220333" } }, count { heavy-atom 33, 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 } } }