PC-Compounds ::= { { id { id cid 6219091 }, 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, 60, 61, 62 }, element { s, f, f, 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, 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, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 16, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 29, 29, 30, 32, 32, 32, 33, 33, 33, 34, 35, 35, 36, 36, 37, 39, 39, 39 }, aid2 { 15, 21, 38, 38, 38, 19, 26, 17, 32, 28, 62, 28, 31, 15, 22, 27, 31, 54, 14, 15, 16, 14, 18, 20, 40, 28, 41, 42, 18, 19, 43, 23, 23, 44, 22, 24, 25, 45, 29, 46, 30, 47, 31, 48, 49, 34, 35, 30, 50, 51, 39, 52, 53, 34, 36, 38, 55, 37, 56, 37, 57, 58, 59, 60, 61 }, order { single, single, single, 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, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 12, ltop 15, lbottom 16, right 14, rtop 40, rbottom 13, 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, 60, 61, 62 }, conformers { { x { { 46783, 10, -4 }, { 162619, 10, -4 }, { 166279, 10, -4 }, { 148959, 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 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 97619, 10, -4 }, { 82619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 92619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 112619, 10, -4 }, { 137619, 10, -4 }, { 62619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 122619, 10, -4 }, { 92619, 10, -4 }, { 152619, 10, -4 }, { 142619, 10, -4 }, { 142619, 10, -4 }, { 157619, 10, -4 }, { 152619, 10, -4 }, { 157619, 10, -4 }, { 97619, 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 }, { 139519, 10, -4 }, { 139519, 10, -4 }, { 163819, 10, -4 }, { 155719, 10, -4 }, { 92249, 10, -4 }, { 100719, 10, -4 }, { 102988, 10, -4 }, { 64519, 10, -4 } }, y { { 12377, 10, -4 }, { 38971, 10, -4 }, { 25311, 10, -4 }, { 35311, 10, -4 }, { -433, 10, -3 }, { -21651, 10, -4 }, { 30311, 10, -4 }, { 21651, 10, -4 }, { -433, 10, -3 }, { -3717, 10, -4 }, { 1299, 10, -3 }, { 433, 10, -3 }, { -433, 10, -3 }, { -433, 10, -3 }, { 433, 10, -3 }, { 1299, 10, -3 }, { -1299, 10, -3 }, { -1299, 10, -3 }, { -433, 10, -3 }, { 433, 10, -3 }, { 933, 10, -3 }, { -67, 10, -3 }, { 433, 10, -3 }, { 1433, 10, -3 }, { -567, 10, -3 }, { 433, 10, -3 }, { 1299, 10, -3 }, { 21651, 10, -4 }, { 933, 10, -3 }, { -67, 10, -3 }, { 433, 10, -3 }, { -30311, 10, -4 }, { 21651, 10, -4 }, { 21651, 10, -4 }, { 433, 10, -3 }, { 1299, 10, -3 }, { 433, 10, -3 }, { 30311, 10, -4 }, { -38971, 10, -4 }, { -9699, 10, -4 }, { 9005, 10, -4 }, { 16976, 10, -4 }, { -1836, 10, -3 }, { 9699, 10, -4 }, { 9699, 10, -4 }, { 2053, 10, -3 }, { -1187, 10, -3 }, { 10436, 10, -4 }, { 6451, 10, -4 }, { 1243, 10, -3 }, { -377, 10, -3 }, { -26326, 10, -4 }, { -34296, 10, -4 }, { 1836, 10, -3 }, { 2702, 10, -3 }, { -1039, 10, -4 }, { 1299, 10, -3 }, { -1039, 10, -4 }, { -42071, 10, -4 }, { -4434, 10, -3 }, { -35871, 10, -4 }, { 3568, 10, -3 } }, 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, 10, 10, 13, 13, 17, 17, 19, 20, 21, 21, 22, 24, 25, 27, 27, 29, 33, 33, 35, 36 }, aid2 { 15, 21, 15, 22, 18, 20, 18, 19, 23, 23, 22, 24, 25, 29, 30, 34, 35, 30, 34, 36, 37, 37 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 873, 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 10 }, { 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 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 "2021.05.07" }, value binary '00000371E07B39804000000000000000000000000001600000003060 C000000000005801F400001F04100800000C0CA1DE1232CFB2C81608AC0325F25C0283F8A0612A 3848983D76EC980F26B2E4B19F87782AE4D411FAE807B4C0100E20000140000041004000028000 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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-oxo-2-[3-(t rifluoromethyl)anilino]ethoxy]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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-oxo-2-[3-(t rifluoromethyl)anilino]ethoxy]phenyl]-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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-oxo- 2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-oxo-2-[3-(t rifluoromethyl)anilino]ethoxy]phenyl]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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-oxidanylide ne-2-[[3-(trifluoromethyl)phenyl]amino]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 "2021.05.07" }, value sval "(E)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-keto-2-[3-( trifluoromethyl)anilino]ethoxy]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/C28H23F3N2O5S/c1-2-37-23-13-17(12-18(14-26(35)36) 27-33-21-8-3-4-9-24(21)39-27)10-11-22(23)38-16-25(34)32-20-7-5-6-19(15-20)28(2 9,30)31/h3-13,15H,2,14,16H2,1H3,(H,32,34)(H,35,36)/b18-12+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FTUFGIOYWZYKAZ-LDADJPATSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 65, 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 "556.12797750" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H23F3N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "556.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=CC(=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)OCC(=O)NC4= CC=CC(=C4)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=CC(=C1)/C=C(\CC(=O)O)/C2=NC3=CC=CC=C3S2)OCC(=O)N C4=CC=CC(=C4)C(F)(F)F" }, { 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 "556.12797750" } }, count { heavy-atom 39, 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 } } }