PC-Compounds ::= { { id { id cid 52540265 }, 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, 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, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25 }, aid2 { 7, 9, 11, 19, 13, 22, 12, 23, 19, 8, 9, 8, 16, 17, 11, 14, 15, 19, 26, 27, 13, 14, 18, 28, 18, 29, 20, 31, 21, 32, 30, 21, 33, 34, 24, 35, 36, 37, 38, 39, 25, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single } }, 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 { { 46783, 10, -4 }, { 67619, 10, -4 }, { 97619, 10, -4 }, { 107619, 10, -4 }, { 82619, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 82619, 10, -4 }, { 62619, 10, -4 }, { 97619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 77619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 92619, 10, -4 }, { 112619, 10, -4 }, { 97619, 10, -4 }, { 92619, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 95719, 10, -4 }, { 71419, 10, -4 }, { 79519, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 87869, 10, -4 }, { 87869, 10, -4 }, { 117988, 10, -4 }, { 115719, 10, -4 }, { 107249, 10, -4 }, { 103819, 10, -4 }, { 86419, 10, -4 }, { 95719, 10, -4 } }, y { { 37688, 10, -4 }, { 20981, 10, -4 }, { -1366, 10, -3 }, { 366, 10, -3 }, { 29641, 10, -4 }, { 21594, 10, -4 }, { 34641, 10, -4 }, { 24641, 10, -4 }, { 29641, 10, -4 }, { 1232, 10, -3 }, { 29641, 10, -4 }, { 366, 10, -3 }, { -5, 10, -1 }, { 1232, 10, -3 }, { 366, 10, -3 }, { 39641, 10, -4 }, { 19641, 10, -4 }, { -5, 10, -1 }, { 20981, 10, -4 }, { 34641, 10, -4 }, { 24641, 10, -4 }, { -2232, 10, -3 }, { 1232, 10, -3 }, { -30981, 10, -4 }, { -39641, 10, -4 }, { 31761, 10, -4 }, { 35747, 10, -4 }, { 1769, 10, -3 }, { 366, 10, -3 }, { -10369, 10, -4 }, { 45841, 10, -4 }, { 13441, 10, -4 }, { 37741, 10, -4 }, { 21541, 10, -4 }, { -18335, 10, -4 }, { -26306, 10, -4 }, { 9221, 10, -4 }, { 1769, 10, -3 }, { 1542, 10, -3 }, { -30981, 10, -4 }, { -39641, 10, -4 }, { -4501, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 7, 7, 8, 10, 10, 12, 12, 13, 15, 16, 17, 20 }, aid2 { 7, 9, 8, 9, 8, 16, 17, 14, 15, 13, 14, 18, 18, 20, 21, 21 } } } } } }, 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 { 461, 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 0 }, { 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 8 }, { 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 '00000371E07A38004000000000000000000000000001600000003060 0000000000005801F400001E04000000000C0CA1DE0232CFB2081408AC0324F24C0483F8A0652A 3848983D36ECD80F26B2E4B59B87392AE4C011FAE987DAEC3CCE20000100000041004000020000 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 "1,3-benzothiazol-2-ylmethyl 4-allyloxy-3-methoxy-benzoate" }, { 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 "3-methoxy-4-prop-2-enoxybenzoic acid 1,3-benzothiazol-2-ylmethyl ester" }, { 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 "1,3-benzothiazol-2-ylmethyl 3-methoxy-4-prop-2-enoxybenzoate" }, { 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 "1,3-benzothiazol-2-ylmethyl 3-methoxy-4-prop-2-enoxybenzoate" }, { 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 "1,3-benzothiazol-2-ylmethyl 3-methoxy-4-prop-2-enoxy-benzoate" }, { 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 "4-allyloxy-3-methoxy-benzoic acid 1,3-benzothiazol-2-ylmethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H17NO4S/c1-3-10-23-15-9-8-13(11-16(15)22-2)19( 21)24-12-18-20-14-6-4-5-7-17(14)25-18/h3-9,11H,1,10,12H2,2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HSMYUAHDXGOFJT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 43, 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 "355.08782920" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H17NO4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "355.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=CC(=C1)C(=O)OCC2=NC3=CC=CC=C3S2)OCC=C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=CC(=C1)C(=O)OCC2=NC3=CC=CC=C3S2)OCC=C" }, { 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 { 859, 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 "355.08782920" } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }