PC-Compounds ::= { { id { id cid 55771972 }, 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 }, element { s, f, f, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25 }, aid2 { 10, 13, 19, 23, 16, 40, 16, 10, 14, 8, 9, 26, 27, 11, 28, 29, 10, 12, 16, 30, 31, 15, 32, 14, 17, 18, 19, 20, 21, 33, 22, 34, 24, 23, 35, 22, 36, 37, 25, 25, 38, 39 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single } }, stereo { planar { left 9, ltop 7, lbottom 10, right 12, rtop 15, rbottom 32, 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 }, conformers { { x { { 46783, 10, -4 }, { 77619, 10, -4 }, { 97619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 64519, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 79519, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 95719, 10, -4 }, { 103819, 10, -4 }, { 64519, 10, -4 } }, y { { -3298, 10, -4 }, { -37326, 10, -4 }, { -2685, 10, -4 }, { 31956, 10, -4 }, { 23296, 10, -4 }, { -19392, 10, -4 }, { -2685, 10, -4 }, { 5976, 10, -4 }, { -11345, 10, -4 }, { -11345, 10, -4 }, { 14636, 10, -4 }, { -20005, 10, -4 }, { -6345, 10, -4 }, { -16345, 10, -4 }, { -20005, 10, -4 }, { 23296, 10, -4 }, { -1345, 10, -4 }, { -21345, 10, -4 }, { -28665, 10, -4 }, { -11345, 10, -4 }, { -6345, 10, -4 }, { -16345, 10, -4 }, { -11345, 10, -4 }, { -28665, 10, -4 }, { -20005, 10, -4 }, { -667, 10, -3 }, { 1301, 10, -4 }, { 9961, 10, -4 }, { 199, 10, -3 }, { 1065, 10, -3 }, { 18621, 10, -4 }, { -25375, 10, -4 }, { 4855, 10, -4 }, { -27545, 10, -4 }, { -5976, 10, -4 }, { -3245, 10, -4 }, { -19445, 10, -4 }, { -34035, 10, -4 }, { -20005, 10, -4 }, { 37326, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 13, 13, 14, 15, 15, 17, 18, 19, 20, 21, 23, 24 }, aid2 { 10, 13, 10, 14, 14, 17, 18, 19, 20, 21, 22, 24, 23, 22, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 502, 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 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 6 }, { 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 '00000371C07A31804000000000000000000000000001600000003060 0000000000005801F400001F04000800000C0881DE0830C9B2081208AC0324F24C0083F0A0610A 3848983D3064980820B2E09191846008648000E8C80798C8000E00000000000001000000000000 000200000000000000'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)-5-(1,3-benzothiazol-2-yl)-6-(2,5-difluorophenyl)hex-5- 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)-5-(1,3-benzothiazol-2-yl)-6-(2,5-difluorophenyl)-5-hex enoic 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)-5-(1,3-benzothiazol-2-yl)-6-(2,5-difluorophenyl )hex-5-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)-5-(1,3-benzothiazol-2-yl)-6-(2,5-difluorophenyl)hex-5- 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)-5-(1,3-benzothiazol-2-yl)-6-[2,5-bis(fluoranyl)phenyl] hex-5-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)-5-(1,3-benzothiazol-2-yl)-6-(2,5-difluorophenyl)hex-5- 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/C19H15F2NO2S/c20-14-8-9-15(21)13(11-14)10-12(4-3- 7-18(23)24)19-22-16-5-1-2-6-17(16)25-19/h1-2,5-6,8-11H,3-4,7H2,(H,23,24)/b12-1 0+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BLDVLKVUCYNHQX-ZRDIBKRKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 53, 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 "359.07915622" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H15F2NO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "359.4" }, { 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=C2C(=C1)N=C(S2)C(=CC3=C(C=CC(=C3)F)F)CCCC(=O)O" }, { 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=C2C(=C1)N=C(S2)/C(=C/C3=C(C=CC(=C3)F)F)/CCCC(=O)O" }, { 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 { 784, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "359.07915622" } }, count { heavy-atom 25, 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 } } }