PC-Compounds ::= { { id { id cid 45906786 }, 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 }, 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, 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, 8, 8, 8, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 20, 20, 21, 22, 23, 23, 24 }, aid2 { 9, 12, 17, 22, 19, 37, 19, 9, 13, 8, 9, 11, 10, 25, 26, 19, 27, 28, 14, 29, 13, 15, 16, 17, 18, 20, 30, 21, 31, 23, 22, 32, 21, 33, 34, 24, 24, 35, 36 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, 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 7, ltop 8, lbottom 9, right 11, rtop 14, rbottom 29, 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 }, conformers { { x { { 46783, 10, -4 }, { 77619, 10, -4 }, { 97619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 77619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 67619, 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 }, { 64519, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 79519, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 95719, 10, -4 }, { 103819, 10, -4 }, { 65719, 10, -4 } }, y { { 1033, 10, -4 }, { -32996, 10, -4 }, { 1645, 10, -4 }, { 27626, 10, -4 }, { 18966, 10, -4 }, { -15062, 10, -4 }, { -7015, 10, -4 }, { 1645, 10, -4 }, { -7015, 10, -4 }, { 10306, 10, -4 }, { -15675, 10, -4 }, { -2015, 10, -4 }, { -12015, 10, -4 }, { -15675, 10, -4 }, { 2985, 10, -4 }, { -17015, 10, -4 }, { -24335, 10, -4 }, { -7015, 10, -4 }, { 18966, 10, -4 }, { -2015, 10, -4 }, { -12015, 10, -4 }, { -7015, 10, -4 }, { -24335, 10, -4 }, { -15675, 10, -4 }, { -234, 10, -3 }, { 5631, 10, -4 }, { 14291, 10, -4 }, { 632, 10, -3 }, { -21044, 10, -4 }, { 9185, 10, -4 }, { -23215, 10, -4 }, { -1645, 10, -4 }, { 1085, 10, -4 }, { -15115, 10, -4 }, { -29705, 10, -4 }, { -15675, 10, -4 }, { 32996, 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, 12, 12, 13, 14, 14, 15, 16, 17, 18, 20, 22, 23 }, aid2 { 9, 12, 9, 13, 13, 15, 16, 17, 18, 20, 21, 23, 22, 21, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.05.05" }, 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 { 488, 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 5 }, { 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 3848983D3064980820B2E09191846008648000E8C8079891020E00000000000001000000000000 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)-4-(1,3-benzothiazol-2-yl)-5-(2,5-difluorophenyl)pent-4 -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)-4-(1,3-benzothiazol-2-yl)-5-(2,5-difluorophenyl)-4-pen tenoic 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)-4-(1,3-benzothiazol-2-yl)-5-(2,5-difluorophenyl )pent-4-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)-4-(1,3-benzothiazol-2-yl)-5-(2,5-difluorophenyl)pent-4 -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)-4-(1,3-benzothiazol-2-yl)-5-[2,5-bis(fluoranyl)phenyl] pent-4-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)-4-(1,3-benzothiazol-2-yl)-5-(2,5-difluorophenyl)pent-4 -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/C18H13F2NO2S/c19-13-6-7-14(20)12(10-13)9-11(5-8-1 7(22)23)18-21-15-3-1-2-4-16(15)24-18/h1-4,6-7,9-10H,5,8H2,(H,22,23)/b11-9+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FNOWFDGNDJJWES-PKNBQFBNSA-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 "345.06350616" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H13F2NO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "345.4" }, { 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)CCC(=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)/CCC(=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 "345.06350616" } }, count { heavy-atom 24, 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 } } }