PC-Compounds ::= { { id { id cid 54487655 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 20 }, aid2 { 6, 9, 10, 18, 30, 20, 31, 7, 9, 7, 14, 15, 10, 12, 13, 10, 16, 17, 20, 16, 21, 17, 22, 18, 23, 19, 24, 25, 26, 19, 27, 28, 29 }, order { single, single, double, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { 60812, 10, -4 }, { 81648, 10, -4 }, { 25369, 10, -4 }, { 106648, 10, -4 }, { 60812, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 81648, 10, -4 }, { 66648, 10, -4 }, { 76648, 10, -4 }, { 91648, 10, -4 }, { 76648, 10, -4 }, { 91648, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 81648, 10, -4 }, { 96648, 10, -4 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 96648, 10, -4 }, { 70448, 10, -4 }, { 94748, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 78548, 10, -4 }, { 102848, 10, -4 }, { 2866, 10, -3 }, { 90822, 10, -4 }, { 97725, 10, -4 }, { 2, 10, 0 }, { 109748, 10, -4 } }, y { { 23052, 10, -4 }, { 23665, 10, -4 }, { 25005, 10, -4 }, { -19636, 10, -4 }, { 6958, 10, -4 }, { 20005, 10, -4 }, { 10005, 10, -4 }, { 6345, 10, -4 }, { 15005, 10, -4 }, { 15005, 10, -4 }, { -10976, 10, -4 }, { -2315, 10, -4 }, { 6345, 10, -4 }, { 25005, 10, -4 }, { 5005, 10, -4 }, { -10976, 10, -4 }, { -2315, 10, -4 }, { 20005, 10, -4 }, { 10005, 10, -4 }, { -19636, 10, -4 }, { -2315, 10, -4 }, { 11714, 10, -4 }, { 31205, 10, -4 }, { -1195, 10, -4 }, { -16345, 10, -4 }, { -2315, 10, -4 }, { 6905, 10, -4 }, { -21756, 10, -4 }, { -25742, 10, -4 }, { 21905, 10, -4 }, { -25005, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 6, 7, 8, 8, 11, 11, 12, 13, 14, 15, 18 }, aid2 { 6, 9, 7, 9, 7, 14, 15, 12, 13, 16, 17, 16, 17, 18, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 357, 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 2 }, { 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 3 }, { 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 '00000371C07230004000000000000000000000000001600000003060 0000000000005801F400001E04000800000C0CA1DE0230C7B2081208AC03A472440083F0A0672A 3848983DB66CD80836B2E295B384710864C011E8D987B8C8F08E40400004000001008080000800 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 "(6-hydroxy-1,3-benzothiazol-2-yl)-[4-(hydroxymethyl)phenyl ]methanone" }, { 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 "(6-hydroxy-1,3-benzothiazol-2-yl)-[4-(hydroxymethyl)phenyl ]methanone" }, { 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 "(6-hydroxy-1,3-benzothiazol-2-yl)-[4-(hydroxymethyl)phenyl ]methanone" }, { 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 "(6-hydroxy-1,3-benzothiazol-2-yl)-[4-(hydroxymethyl)phenyl ]methanone" }, { 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 "[4-(hydroxymethyl)phenyl]-(6-oxidanyl-1,3-benzothiazol-2-y l)methanone" }, { 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 "(6-hydroxy-1,3-benzothiazol-2-yl)-(4-methylolphenyl)methan one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H11NO3S/c17-8-9-1-3-10(4-2-9)14(19)15-16-12-6- 5-11(18)7-13(12)20-15/h1-7,17-18H,8H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XTLNSMVCPXECKE-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 { 28, 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 "285.04596439" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H11NO3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "285.3" }, { 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(=CC=C1CO)C(=O)C2=NC3=C(S2)C=C(C=C3)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(=CC=C1CO)C(=O)C2=NC3=C(S2)C=C(C=C3)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 { 987, 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 "285.04596439" } }, count { heavy-atom 20, 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 } } }