PC-Compounds ::= { { id { id cid 25692076 }, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 13, 13, 13, 14, 14, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 25, 25, 26, 27, 27, 27, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 12, 17, 16, 23, 15, 27, 24, 56, 24, 28, 12, 18, 28, 30, 50, 11, 12, 13, 11, 14, 19, 36, 24, 37, 38, 15, 39, 16, 20, 18, 21, 22, 20, 40, 41, 25, 42, 26, 43, 28, 44, 45, 26, 46, 47, 29, 48, 49, 51, 52, 53, 31, 32, 33, 54, 34, 55, 35, 57, 35, 58, 59 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 9, ltop 12, lbottom 13, right 11, rtop 36, rbottom 10, 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, 55, 56, 57, 58, 59 }, conformers { { x { { 46783, 10, -4 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 127619, 10, -4 }, { 46783, 10, -4 }, { 127619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 112619, 10, -4 }, { 62619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 92619, 10, -4 }, { 122619, 10, -4 }, { 97619, 10, -4 }, { 137619, 10, -4 }, { 142619, 10, -4 }, { 142619, 10, -4 }, { 152619, 10, -4 }, { 152619, 10, -4 }, { 157619, 10, -4 }, { 64519, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 95719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 113695, 10, -4 }, { 106793, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 87869, 10, -4 }, { 87869, 10, -4 }, { 124519, 10, -4 }, { 92249, 10, -4 }, { 100719, 10, -4 }, { 102988, 10, -4 }, { 139519, 10, -4 }, { 139519, 10, -4 }, { 64519, 10, -4 }, { 155719, 10, -4 }, { 155719, 10, -4 }, { 163819, 10, -4 } }, y { { 14023, 10, -4 }, { -2685, 10, -4 }, { -20005, 10, -4 }, { 31956, 10, -4 }, { 23296, 10, -4 }, { -2685, 10, -4 }, { -2072, 10, -4 }, { 14636, 10, -4 }, { 5976, 10, -4 }, { -2685, 10, -4 }, { -2685, 10, -4 }, { 5976, 10, -4 }, { 14636, 10, -4 }, { -11345, 10, -4 }, { -11345, 10, -4 }, { -2685, 10, -4 }, { 10976, 10, -4 }, { 976, 10, -4 }, { 5976, 10, -4 }, { 5976, 10, -4 }, { 15976, 10, -4 }, { -4024, 10, -4 }, { 5976, 10, -4 }, { 23296, 10, -4 }, { 10976, 10, -4 }, { 976, 10, -4 }, { -28665, 10, -4 }, { 5976, 10, -4 }, { -37326, 10, -4 }, { 14636, 10, -4 }, { 23296, 10, -4 }, { 5976, 10, -4 }, { 23296, 10, -4 }, { 5976, 10, -4 }, { 14636, 10, -4 }, { -8054, 10, -4 }, { 1065, 10, -3 }, { 18621, 10, -4 }, { -16714, 10, -4 }, { 11345, 10, -4 }, { 11345, 10, -4 }, { 22176, 10, -4 }, { -10224, 10, -4 }, { 12081, 10, -4 }, { 8096, 10, -4 }, { 14076, 10, -4 }, { -2124, 10, -4 }, { -2468, 10, -3 }, { -32651, 10, -4 }, { 20005, 10, -4 }, { -40426, 10, -4 }, { -42695, 10, -4 }, { -34226, 10, -4 }, { 28665, 10, -4 }, { 606, 10, -4 }, { 37326, 10, -4 }, { 28665, 10, -4 }, { 606, 10, -4 }, { 14636, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 10, 10, 14, 15, 16, 17, 17, 18, 19, 21, 22, 25, 30, 30, 31, 32, 33, 34 }, aid2 { 12, 17, 12, 18, 14, 19, 15, 16, 20, 18, 21, 22, 20, 25, 26, 26, 31, 32, 33, 34, 35, 35 } } } } } }, 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 { 741, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 10 }, { 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 '00000371E07B38004000000000000000000000000001600000003060 C000000000005801F400001E04100800000C0CA1DE0232CFB2C81608AC0325F25C0283F8A0612A 3848983D76EC980F26B2E4B19F87782AE4D411FAE807B4C0100E20000100000041004000020000 008200000000000000'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 "(E)-4-[4-(2-anilino-2-oxo-ethoxy)-3-ethoxy-phenyl]-3-(1,3- benzothiazol-2-yl)but-3-enoic acid" }, { 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 "(E)-4-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-3-(1,3-be nzothiazol-2-yl)-3-butenoic acid" }, { 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 "(E)-4-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-3- (1,3-benzothiazol-2-yl)but-3-enoic acid" }, { 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 "(E)-4-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-3-(1,3-be nzothiazol-2-yl)but-3-enoic acid" }, { 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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-(2-oxidanylide ne-2-phenylazanyl-ethoxy)phenyl]but-3-enoic acid" }, { 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 "(E)-4-[4-(2-anilino-2-keto-ethoxy)-3-ethoxy-phenyl]-3-(1,3 -benzothiazol-2-yl)but-3-enoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H24N2O5S/c1-2-33-23-15-18(12-13-22(23)34-17-25 (30)28-20-8-4-3-5-9-20)14-19(16-26(31)32)27-29-21-10-6-7-11-24(21)35-27/h3-15H ,2,16-17H2,1H3,(H,28,30)(H,31,32)/b19-14+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CHTQPQIYQHIJIU-XMHGGMMESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 56, 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 "488.14059304" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H24N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "488.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=C(C=CC(=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)OCC(=O)NC4= CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=C(C=CC(=C1)/C=C(\CC(=O)O)/C2=NC3=CC=CC=C3S2)OCC(=O)N C4=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 "2021.10.14" }, value fval { 126, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "488.14059304" } }, count { heavy-atom 35, 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 } } }