PC-Compounds ::= { { id { id cid 2826731 }, 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 }, element { s, o, n, n, 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 }, isotope { { aid 18, value 11 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 18, 18, 18 }, aid2 { 6, 7, 16, 30, 6, 8, 11, 18, 26, 6, 9, 10, 8, 12, 13, 14, 19, 15, 20, 14, 15, 16, 21, 17, 22, 23, 24, 17, 25, 27, 28, 29 }, order { single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, double, single, 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 }, conformers { { x { { 60812, 10, -4 }, { 25369, 10, -4 }, { 60812, 10, -4 }, { 106648, 10, -4 }, { 76648, 10, -4 }, { 66648, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 81648, 10, -4 }, { 81648, 10, -4 }, { 96648, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 91648, 10, -4 }, { 91648, 10, -4 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 111648, 10, -4 }, { 78548, 10, -4 }, { 78548, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 94748, 10, -4 }, { 94748, 10, -4 }, { 2866, 10, -3 }, { 109748, 10, -4 }, { 114748, 10, -4 }, { 117018, 10, -4 }, { 106279, 10, -4 }, { 2, 10, 0 } }, y { { 10062, 10, -4 }, { 12015, 10, -4 }, { -6033, 10, -4 }, { 2015, 10, -4 }, { 2015, 10, -4 }, { 2015, 10, -4 }, { 7015, 10, -4 }, { -2985, 10, -4 }, { -6645, 10, -4 }, { 10675, 10, -4 }, { 2015, 10, -4 }, { 12015, 10, -4 }, { -7985, 10, -4 }, { -6645, 10, -4 }, { 10675, 10, -4 }, { 7015, 10, -4 }, { -2985, 10, -4 }, { -6645, 10, -4 }, { -12015, 10, -4 }, { 16044, 10, -4 }, { 18215, 10, -4 }, { -14185, 10, -4 }, { -12015, 10, -4 }, { 16044, 10, -4 }, { -6085, 10, -4 }, { 7384, 10, -4 }, { -12015, 10, -4 }, { -3545, 10, -4 }, { -9745, 10, -4 }, { 8915, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 5, 5, 7, 7, 8, 9, 10, 11, 11, 12, 13, 16 }, aid2 { 6, 7, 6, 8, 9, 10, 8, 12, 13, 14, 15, 14, 15, 16, 17, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 281, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 2 }, { 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 "2021.10.14" }, value binary '00000371C07320004000000000000000000000000001600000003060 0000000000005801F400001E04100800000C0C81DE0432C7B2C81208A4032462440083F0A0612A 384898BC3E6C980826A2E2919384700864D011E8D807B0C0000E08400004000001001080000800 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-((111C)methylamino)phenyl]-1,3-benzothiazol-6-ol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-((111C)methylamino)phenyl]-1,3-benzothiazol-6-ol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-((111C)methylamino)phenyl]-1,3-benzothiazo l-6-ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-((111C)methylamino)phenyl]-1,3-benzothiazol-6-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-((111C)methylamino)phenyl]-1,3-benzothiazol-6-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-((111C)methylamino)phenyl]-1,3-benzothiazol-6-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11( 17)8-13(12)18-14/h2-8,15,17H,1H3/i1-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZQAQXZBSGZUUNL-BJUDXGSMSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "255.0784668" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H12N2OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "255.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CNC1=CC=C(C=C1)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 "2021.10.14" }, value sval "[11CH3]NC1=CC=C(C=C1)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 "2021.10.14" }, value fval { 734, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "255.0784668" } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 1, covalent-unit 1, tautomers -1 } } }