PC-Compounds ::= { { id { id cid 56698389 }, 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, 56, 57, 58, 59 }, element { s, o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 27, 29, 29, 30, 30, 31, 31, 33, 33, 34, 34, 35, 36, 36, 36 }, aid2 { 10, 11, 18, 24, 12, 32, 36, 28, 32, 11, 12, 15, 11, 21, 28, 29, 51, 12, 14, 14, 16, 17, 37, 38, 39, 40, 19, 41, 20, 42, 19, 20, 43, 44, 22, 23, 26, 45, 27, 46, 28, 47, 48, 26, 27, 32, 49, 50, 30, 31, 33, 52, 34, 53, 35, 54, 35, 55, 56, 57, 58, 59 }, order { single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 1, lbottom 12, right 14, rtop 13, rbottom 37, 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, 56, 57, 58, 59 }, conformers { { x { { 63776, 10, -4 }, { 45981, 10, -4 }, { 48255, 10, -4 }, { 11387, 10, -3 }, { 45981, 10, -4 }, { 99857, 10, -4 }, { 65468, 10, -4 }, { 80413, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 70468, 10, -4 }, { 55686, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 69535, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 86291, 10, -4 }, { 82224, 10, -4 }, { 96236, 10, -4 }, { 3732, 10, -3 }, { 98047, 10, -4 }, { 88101, 10, -4 }, { 102114, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 103924, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 119747, 10, -4 }, { 40611, 10, -4 }, { 75199, 10, -4 }, { 72057, 10, -4 }, { 63871, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 76057, 10, -4 }, { 98758, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 8558, 10, -3 }, { 10828, 10, -3 }, { 23291, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 124763, 10, -4 }, { 123392, 10, -4 }, { 114732, 10, -4 } }, y { { 21525, 10, -4 }, { -19408, 10, -4 }, { 42229, 10, -4 }, { 59227, 10, -4 }, { -39408, 10, -4 }, { 69408, 10, -4 }, { 37617, 10, -4 }, { 27911, 10, -4 }, { -39408, 10, -4 }, { 25592, 10, -4 }, { 28957, 10, -4 }, { 35538, 10, -4 }, { 10592, 10, -4 }, { 20592, 10, -4 }, { 46752, 10, -4 }, { 5593, 10, -4 }, { 5593, 10, -4 }, { -9407, 10, -4 }, { -4407, 10, -4 }, { -4407, 10, -4 }, { 36002, 10, -4 }, { 45137, 10, -4 }, { 34956, 10, -4 }, { -24408, 10, -4 }, { 52182, 10, -4 }, { 53227, 10, -4 }, { 43046, 10, -4 }, { -34408, 10, -4 }, { -49408, 10, -4 }, { -54408, 10, -4 }, { -54408, 10, -4 }, { 60272, 10, -4 }, { -64408, 10, -4 }, { -64408, 10, -4 }, { -69408, 10, -4 }, { 67317, 10, -4 }, { 23692, 10, -4 }, { 44231, 10, -4 }, { 52416, 10, -4 }, { 49274, 10, -4 }, { 8693, 10, -4 }, { 8693, 10, -4 }, { -7507, 10, -4 }, { -7507, 10, -4 }, { 45785, 10, -4 }, { 29292, 10, -4 }, { -18581, 10, -4 }, { -25484, 10, -4 }, { 58891, 10, -4 }, { 42398, 10, -4 }, { -36308, 10, -4 }, { -51308, 10, -4 }, { -51308, 10, -4 }, { -67508, 10, -4 }, { -67508, 10, -4 }, { -75608, 10, -4 }, { 63673, 10, -4 }, { 72333, 10, -4 }, { 70961, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 16, 17, 18, 18, 21, 21, 22, 23, 25, 25, 29, 29, 30, 31, 33, 34 }, aid2 { 16, 17, 19, 20, 19, 20, 22, 23, 26, 27, 26, 27, 30, 31, 33, 34, 35, 35 } } } } } }, 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 { 854, 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 7 }, { 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 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 C0000000000000015000001E04100000000C0CA1D80633CE83C00408A80225D27C028218016522 100988014E6CC80E2632C4BD9F873928E4D611D8E98798D9219E28000000000000005000000000 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 "methyl 4-[[(5Z)-5-[[4-(2-anilino-2-oxo-ethoxy)phenyl]methylene]-3-methyl-4-oxo-thiaz olidin-2-ylidene]amino]benzoate" }, { 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 "4-[[(5Z)-5-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]- 3-methyl-4-oxo-2-thiazolidinylidene]amino]benzoic acid methyl ester" }, { 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 "methyl 4-[[(5Z)-5-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]-3-methyl-4-o xo-1,3-thiazolidin-2-ylidene]amino]benzoate" }, { 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 "methyl 4-[[(5Z)-5-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3- thiazolidin-2-ylidene]amino]benzoate" }, { 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 "methyl 4-[[(5Z)-3-methyl-4-oxidanylidene-5-[[4-(2-oxidanylidene-2-phenylazanyl-ethox y)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate" }, { 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 "4-[[(5Z)-5-[4-(2-anilino-2-keto-ethoxy)benzylidene]-4-keto -3-methyl-thiazolidin-2-ylidene]amino]benzoic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H23N3O5S/c1-30-25(32)23(36-27(30)29-21-12-10-1 9(11-13-21)26(33)34-2)16-18-8-14-22(15-9-18)35-17-24(31)28-20-6-4-3-5-7-20/h3- 16H,17H2,1-2H3,(H,28,31)/b23-16-,29-27?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PRRNDCAVRRLFKN-SRGCKNSRSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 49, 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 "501.13584202" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H23N3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "501.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C(=O)C(=CC2=CC=C(C=C2)OCC(=O)NC3=CC=CC=C3)SC1=NC4=CC=C( C=C4)C(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C(=O)/C(=C/C2=CC=C(C=C2)OCC(=O)NC3=CC=CC=C3)/SC1=NC4=CC =C(C=C4)C(=O)OC" }, { 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 { 123, 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 "501.13584202" } }, count { heavy-atom 36, 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 } } }