PC-Compounds ::= { { id { id cid 40651987 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 23, 23, 23, 24, 24, 25, 25 }, aid2 { 7, 11, 17, 23, 22, 39, 22, 7, 12, 7, 8, 9, 10, 26, 22, 27, 28, 13, 14, 12, 15, 16, 17, 29, 18, 30, 19, 31, 20, 32, 21, 21, 33, 20, 34, 35, 36, 24, 37, 38, 25, 40, 41, 42 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 6, ltop 7, lbottom 9, right 8, rtop 10, 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, 41, 42 }, conformers { { x { { 49164, 10, -4 }, { 4, 10, 0 }, { 85, 10, -1 }, { 85, 10, -1 }, { 49164, 10, -4 }, { 65, 10, -1 }, { 55, 10, -1 }, { 7, 10, 0 }, { 7, 10, 0 }, { 65, 10, -1 }, { 39702, 10, -4 }, { 39702, 10, -4 }, { 55, 10, -1 }, { 7, 10, 0 }, { 31042, 10, -4 }, { 31042, 10, -4 }, { 5, 10, 0 }, { 65, 10, -1 }, { 22381, 10, -4 }, { 22381, 10, -4 }, { 55, 10, -1 }, { 8, 10, 0 }, { 35, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 762, 10, -2 }, { 71077, 10, -4 }, { 64174, 10, -4 }, { 519, 10, -2 }, { 762, 10, -2 }, { 31042, 10, -4 }, { 31042, 10, -4 }, { 681, 10, -2 }, { 17012, 10, -4 }, { 17012, 10, -4 }, { 519, 10, -2 }, { 33923, 10, -4 }, { 40826, 10, -4 }, { 912, 10, -2 }, { 219, 10, -2 }, { 138, 10, -2 }, { 231, 10, -2 } }, y { { 21038, 10, -4 }, { -1299, 10, -3 }, { 30311, 10, -4 }, { 1299, 10, -3 }, { 4943, 10, -4 }, { 1299, 10, -3 }, { 1299, 10, -3 }, { 433, 10, -3 }, { 21651, 10, -4 }, { -433, 10, -3 }, { 1799, 10, -3 }, { 799, 10, -3 }, { -433, 10, -3 }, { -1299, 10, -3 }, { 2299, 10, -3 }, { 299, 10, -3 }, { -1299, 10, -3 }, { -21651, 10, -4 }, { 1799, 10, -3 }, { 799, 10, -3 }, { -21651, 10, -4 }, { 21651, 10, -4 }, { -21651, 10, -4 }, { -21651, 10, -4 }, { -30311, 10, -4 }, { 433, 10, -3 }, { 27756, 10, -4 }, { 23771, 10, -4 }, { 1039, 10, -4 }, { -1299, 10, -3 }, { 2919, 10, -3 }, { -321, 10, -3 }, { -2702, 10, -3 }, { 2109, 10, -3 }, { 489, 10, -3 }, { -2702, 10, -3 }, { -27756, 10, -4 }, { -23771, 10, -4 }, { 30311, 10, -4 }, { -16281, 10, -4 }, { -30311, 10, -4 }, { -3568, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 10, 10, 11, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, aid2 { 7, 11, 7, 12, 13, 14, 12, 15, 16, 17, 18, 19, 20, 21, 21, 20 } } } } } }, 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 { 507, 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 5 }, { 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 7 }, { 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 0000000000005801F400001E04000800000C0CA1DE0230CFB2081608AC0324F24C0083F8A0612A 3848983D366C980C26B2E4B19B867828E4C011E8E807B4C0100E00000100000001000000020000 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 "(Z)-4-(3-allyloxyphenyl)-3-(1,3-benzothiazol-2-yl)but-3-en oic 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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-(3-prop-2-enoxyphenyl)-3-b utenoic 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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-(3-prop-2-enoxyphen yl)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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-(3-prop-2-enoxyphenyl)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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-(3-prop-2-enoxyphenyl)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 "(Z)-4-(3-allyloxyphenyl)-3-(1,3-benzothiazol-2-yl)but-3-en oic 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/C20H17NO3S/c1-2-10-24-16-7-5-6-14(12-16)11-15(13- 19(22)23)20-21-17-8-3-4-9-18(17)25-20/h2-9,11-12H,1,10,13H2,(H,22,23)/b15-11-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VWJBPMSLHCYFSE-PTNGSMBKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "351.09291458" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H17NO3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "351.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C=CCOC1=CC=CC(=C1)C=C(CC(=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 "C=CCOC1=CC=CC(=C1)/C=C(/CC(=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 { 877, 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 "351.09291458" } }, 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 } } }