PC-Compounds ::= { { id { id cid 42555439 }, 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 }, element { s, o, o, n, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 6, 8, 10, 20, 12, 21, 7, 8, 9, 11, 13, 7, 16, 17, 14, 10, 22, 12, 14, 23, 15, 15, 24, 25, 26, 18, 27, 19, 28, 19, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, single, double, double, single, single, single, double, double, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 5, lbottom 23, right 14, rtop 8, rbottom 25, 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 }, conformers { { x { { 46783, 10, -4 }, { 67619, 10, -4 }, { 47619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 47619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 77619, 10, -4 }, { 37619, 10, -4 }, { 73819, 10, -4 }, { 73819, 10, -4 }, { 49519, 10, -4 }, { 65719, 10, -4 }, { 41419, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 77619, 10, -4 }, { 83819, 10, -4 }, { 77619, 10, -4 }, { 37619, 10, -4 }, { 31419, 10, -4 }, { 37619, 10, -4 } }, y { { 24698, 10, -4 }, { -26651, 10, -4 }, { -26651, 10, -4 }, { 8603, 10, -4 }, { -67, 10, -3 }, { 21651, 10, -4 }, { 11651, 10, -4 }, { 16651, 10, -4 }, { -933, 10, -3 }, { -1799, 10, -3 }, { 799, 10, -3 }, { -1799, 10, -3 }, { -67, 10, -3 }, { 16651, 10, -4 }, { -933, 10, -3 }, { 26651, 10, -4 }, { 6651, 10, -4 }, { 21651, 10, -4 }, { 11651, 10, -4 }, { -26651, 10, -4 }, { -26651, 10, -4 }, { -933, 10, -3 }, { 799, 10, -3 }, { 4699, 10, -4 }, { 2202, 10, -3 }, { -933, 10, -3 }, { 32851, 10, -4 }, { 451, 10, -4 }, { 24751, 10, -4 }, { 8551, 10, -4 }, { -32851, 10, -4 }, { -26651, 10, -4 }, { -20451, 10, -4 }, { -20451, 10, -4 }, { -26651, 10, -4 }, { -32851, 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, 5, 5, 6, 6, 7, 9, 10, 12, 13, 16, 17, 18 }, aid2 { 6, 8, 7, 8, 9, 13, 7, 16, 17, 10, 12, 15, 15, 18, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 363, 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 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 4 }, { 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 '00000371C07A30004000000000000000000000000001600000003060 0000000000005801F400001E04000000000C0C81DE0232C7B2081408A4032462440083F8A0612A 3848983C36EC980D26A2E4B19B84302A64C011EAE80790C0100E20000100000041004000020000 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 "2-[(Z)-2-(3,4-dimethoxyphenyl)vinyl]-1,3-benzothiazole" }, { 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 "2-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-benzothiazole" }, { 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 "2-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-benzothi azole" }, { 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 "2-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-benzothiazole" }, { 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 "2-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-benzothiazole" }, { 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 "2-[(Z)-2-(3,4-dimethoxyphenyl)vinyl]-1,3-benzothiazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H15NO2S/c1-19-14-9-7-12(11-15(14)20-2)8-10-17- 18-13-5-3-4-6-16(13)21-17/h3-11H,1-2H3/b10-8-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CQLOJCHQXFGESP-NTMALXAHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 46, 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 "297.08234989" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H15NO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "297.4" }, { 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=C(C=C1)C=CC2=NC3=CC=CC=C3S2)OC" }, { 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=C(C=C1)/C=C\C2=NC3=CC=CC=C3S2)OC" }, { 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 { 596, 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 "297.08234989" } }, count { heavy-atom 21, 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 } } }