PC-Compounds ::= { { id { id cid 57701493 }, 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 }, element { s, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 14, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20 }, aid2 { 5, 6, 10, 13, 13, 5, 7, 8, 7, 11, 12, 13, 14, 10, 14, 15, 16, 17, 21, 18, 22, 19, 23, 20, 24, 18, 25, 26, 20, 27, 28 }, order { single, single, single, single, double, double, single, single, single, double, double, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 65011, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 73059, 10, -4 }, { 63981, 10, -4 }, { 7473, 10, -3 }, { 7973, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 7973, 10, -3 }, { 8973, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 8973, 10, -3 }, { 9473, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 7663, 10, -3 }, { 9283, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 9283, 10, -3 }, { 10093, 10, -3 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { 9741, 10, -4 }, { -20146, 10, -4 }, { -20146, 10, -4 }, { -4198, 10, -4 }, { -146, 10, -4 }, { 11833, 10, -4 }, { 3173, 10, -4 }, { -5146, 10, -4 }, { -5146, 10, -4 }, { -15146, 10, -4 }, { 20493, 10, -4 }, { 3173, 10, -4 }, { -15146, 10, -4 }, { -146, 10, -4 }, { 2, 10, -2 }, { -20493, 10, -4 }, { 20493, 10, -4 }, { 11833, 10, -4 }, { -4938, 10, -4 }, { -15355, 10, -4 }, { 25862, 10, -4 }, { -2197, 10, -4 }, { 64, 10, -2 }, { -26693, 10, -4 }, { 25862, 10, -4 }, { 11833, 10, -4 }, { -1818, 10, -4 }, { -18475, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 4, 4, 6, 6, 7, 8, 8, 9, 9, 9, 10, 11, 12, 15, 16, 17, 19 }, aid2 { 5, 6, 10, 13, 5, 7, 7, 11, 12, 13, 14, 10, 14, 15, 16, 17, 18, 19, 20, 18, 20 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 436, 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 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 1 }, { 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 8000000000005881F400001E04000000000C0C81DE0030CFB2081408AC0324F24C0083F8A0612A 3848983D366CD80C26AAE4B19B863A28E6C011E8E90790C0200E00000000000801000000000000 100200000000000000'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 "3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one" }, { 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-(1,3-benzothiazol-2-yl)-4H-1-benzopyran-4-id-2-one" }, { 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 "3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one" }, { 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 "3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one" }, { 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 "3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one" }, { 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 "3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-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/C16H8NO2S/c18-16-11(9-10-5-1-3-7-13(10)19-16)15-1 7-12-6-2-4-8-14(12)20-15/h1-8H/q-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YHZAXHLCQUKZHH-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 { 4, 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 "278.02757467" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H8NO2S-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "278.3" }, { 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=C2C(=C1)[C-]=C(C(=O)O2)C3=NC4=CC=CC=C4S3" }, { 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=C2C(=C1)[C-]=C(C(=O)O2)C3=NC4=CC=CC=C4S3" }, { 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 { 674, 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 "278.02757467" } }, 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 } } }