PC-Compounds ::= { { id { id cid 6298101 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 20, 20, 21, 22, 22, 23 }, aid2 { 7, 12, 19, 40, 19, 7, 13, 6, 7, 8, 10, 24, 25, 9, 26, 11, 14, 19, 27, 28, 15, 18, 13, 16, 17, 20, 29, 21, 30, 22, 31, 23, 32, 33, 34, 35, 21, 36, 37, 23, 38, 39 }, order { single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 5, ltop 6, lbottom 7, right 8, rtop 9, rbottom 26, 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 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 82619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 64519, 10, -4 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 79519, 10, -4 }, { 95719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 72249, 10, -4 }, { 74519, 10, -4 }, { 82988, 10, -4 }, { 95719, 10, -4 }, { 103819, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 65719, 10, -4 } }, y { { 1033, 10, -4 }, { 27626, 10, -4 }, { 18966, 10, -4 }, { -15062, 10, -4 }, { -7015, 10, -4 }, { 1645, 10, -4 }, { -7015, 10, -4 }, { -15675, 10, -4 }, { -15675, 10, -4 }, { 10306, 10, -4 }, { -24335, 10, -4 }, { -2015, 10, -4 }, { -12015, 10, -4 }, { -7015, 10, -4 }, { -24335, 10, -4 }, { 2985, 10, -4 }, { -17015, 10, -4 }, { -32996, 10, -4 }, { 18966, 10, -4 }, { -7015, 10, -4 }, { -15675, 10, -4 }, { -2015, 10, -4 }, { -12015, 10, -4 }, { -234, 10, -3 }, { 5631, 10, -4 }, { -21044, 10, -4 }, { 14291, 10, -4 }, { 632, 10, -3 }, { -1645, 10, -4 }, { -29705, 10, -4 }, { 9185, 10, -4 }, { -23215, 10, -4 }, { -29896, 10, -4 }, { -38365, 10, -4 }, { -36096, 10, -4 }, { -1645, 10, -4 }, { -15675, 10, -4 }, { 1085, 10, -4 }, { -15115, 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, 4, 4, 9, 9, 11, 12, 12, 13, 14, 15, 16, 17, 20, 22 }, aid2 { 7, 12, 7, 13, 11, 14, 15, 13, 16, 17, 20, 21, 22, 23, 21, 23 } } } } } }, 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 { 451, 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 4 }, { 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 '00000371E07A30004000000000000000000000000001600000003060 0000000000005801F400001E04000800000C0881DE0032C9B2081208AC0324F24C0083F0A0610A 3848983D3064980820B2E09191846008648000E8C8079891820E80000000001001000000000000 200200000000000000'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-(o-tolyl)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-methylphenyl)-4-penteno ic 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-methylphenyl)pen t-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-methylphenyl)pent-4-eno ic 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-methylphenyl)pent-4-eno ic 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-(o-tolyl)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/C19H17NO2S/c1-13-6-2-3-7-14(13)12-15(10-11-18(21) 22)19-20-16-8-4-5-9-17(16)23-19/h2-9,12H,10-11H2,1H3,(H,21,22)/b15-12+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LFCZWDANJGULBY-NTCAYCPXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 51, 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 "323.09799996" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H17NO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "323.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1/C=C(\CCC(=O)O)/C2=NC3=CC=CC=C3S2" }, { 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 "323.09799996" } }, count { heavy-atom 23, 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 } } }