PC-Compounds ::= { { id { id cid 4882866 }, 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 }, element { s, f, 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, 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, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 27, 27, 27, 29, 29, 30, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 12, 15, 31, 20, 27, 18, 30, 26, 55, 26, 28, 12, 16, 28, 29, 48, 12, 13, 14, 13, 17, 19, 36, 26, 37, 38, 16, 22, 23, 18, 39, 20, 21, 40, 21, 41, 24, 42, 25, 43, 25, 44, 45, 28, 46, 47, 31, 32, 49, 50, 51, 33, 34, 52, 35, 53, 35, 54, 56 }, order { single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 10, ltop 12, lbottom 14, right 13, rtop 11, rbottom 36, parity any, 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 }, conformers { { x { { 46783, 10, -4 }, { 137619, 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 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 97619, 10, -4 }, { 92619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 62619, 10, -4 }, { 112619, 10, -4 }, { 122619, 10, -4 }, { 137619, 10, -4 }, { 107619, 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 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 106793, 10, -4 }, { 113695, 10, -4 }, { 124519, 10, -4 }, { 107619, 10, -4 }, { 113819, 10, -4 }, { 107619, 10, -4 }, { 139519, 10, -4 }, { 155719, 10, -4 }, { 155719, 10, -4 }, { 64519, 10, -4 }, { 163819, 10, -4 } }, y { { 9693, 10, -4 }, { -7015, 10, -4 }, { -7015, 10, -4 }, { 10306, 10, -4 }, { 27626, 10, -4 }, { 18966, 10, -4 }, { -7015, 10, -4 }, { -6402, 10, -4 }, { -24335, 10, -4 }, { 1645, 10, -4 }, { -7015, 10, -4 }, { 1645, 10, -4 }, { -7015, 10, -4 }, { 10306, 10, -4 }, { 6645, 10, -4 }, { -3355, 10, -4 }, { 1645, 10, -4 }, { 1645, 10, -4 }, { -15675, 10, -4 }, { -7015, 10, -4 }, { -15675, 10, -4 }, { 11645, 10, -4 }, { -8355, 10, -4 }, { 6645, 10, -4 }, { -3355, 10, -4 }, { 18966, 10, -4 }, { -15675, 10, -4 }, { -15675, 10, -4 }, { -24335, 10, -4 }, { 10306, 10, -4 }, { -15675, 10, -4 }, { -32996, 10, -4 }, { -15675, 10, -4 }, { -32996, 10, -4 }, { -24335, 10, -4 }, { -12384, 10, -4 }, { 632, 10, -3 }, { 14291, 10, -4 }, { 7015, 10, -4 }, { -21044, 10, -4 }, { -21044, 10, -4 }, { 17845, 10, -4 }, { -14555, 10, -4 }, { 9745, 10, -4 }, { -6455, 10, -4 }, { -17796, 10, -4 }, { -21781, 10, -4 }, { -29705, 10, -4 }, { 4106, 10, -4 }, { 10306, 10, -4 }, { 16506, 10, -4 }, { -38365, 10, -4 }, { -10306, 10, -4 }, { -38365, 10, -4 }, { 32996, 10, -4 }, { -24335, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 10, 11, 11, 15, 15, 16, 17, 18, 19, 20, 22, 23, 24, 29, 29, 31, 32, 33, 34 }, aid2 { 12, 15, 12, 16, 13, 17, 19, 16, 22, 23, 18, 20, 21, 21, 24, 25, 25, 31, 32, 33, 34, 35, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 768, 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 9 }, { 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 '00000371E07B39004000000000000000000000000001600000003060 C000000000005801F400001F04100800000C0CA1DE0A32CFB2C81608AC0325F25C0283F8A0612A 3848983D76EC980F26B2E4B19F87782AE4D411FAE807B4C0100E20000100000041004000020000 008200000000000000'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 "3-(1,3-benzothiazol-2-yl)-4-[4-[2-(2-fluoroanilino)-2-oxo- ethoxy]-3-methoxy-phenyl]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 "2021.05.07" }, value sval "3-(1,3-benzothiazol-2-yl)-4-[4-[2-(2-fluoroanilino)-2-oxoe thoxy]-3-methoxyphenyl]-3-butenoic 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 "3-(1,3-benzothiazol-2-yl)-4-[4-[2-(2-fluoroanilino)-2-oxoe thoxy]-3-methoxyphenyl]but-3-enoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(1,3-benzothiazol-2-yl)-4-[4-[2-(2-fluoroanilino)-2-oxoe thoxy]-3-methoxyphenyl]but-3-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(1,3-benzothiazol-2-yl)-4-[4-[2-[(2-fluorophenyl)amino]- 2-oxidanylidene-ethoxy]-3-methoxy-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 "2021.05.07" }, value sval "3-(1,3-benzothiazol-2-yl)-4-[4-[2-(2-fluoroanilino)-2-keto -ethoxy]-3-methoxy-phenyl]but-3-enoic 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/C26H21FN2O5S/c1-33-22-13-16(10-11-21(22)34-15-24( 30)28-19-7-3-2-6-18(19)27)12-17(14-25(31)32)26-29-20-8-4-5-9-23(20)35-26/h2-13 H,14-15H2,1H3,(H,28,30)(H,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WYGHZWJYURWOIS-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 { 54, 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 "492.11552111" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H21FN2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "492.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=CC(=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)OCC(=O)NC4=C C=CC=C4F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=CC(=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)OCC(=O)NC4=C C=CC=C4F" }, { 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 { 126, 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 "492.11552111" } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }