PC-Compounds ::= { { id { id cid 66203830 }, 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 }, element { s, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 9, 12, 7, 10, 8, 11, 9, 13, 19, 31, 32, 7, 9, 14, 8, 15, 11, 21, 22, 23, 24, 13, 17, 18, 16, 25, 16, 26, 27, 19, 28, 20, 29, 20, 30 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 38047, 10, -4 }, { 476, 10, -2 }, { 476, 10, -2 }, { 21953, 10, -4 }, { 4, 10, 0 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 5666, 10, -3 }, { 5666, 10, -3 }, { 35, 10, -1 }, { 25, 10, -1 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 4, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 25, 10, -1 }, { 58751, 10, -4 }, { 62769, 10, -4 }, { 62769, 10, -4 }, { 58751, 10, -4 }, { 1597, 10, -3 }, { 3, 10, 0 }, { 1597, 10, -3 }, { 462, 10, -2 }, { 138, 10, -2 }, { 219, 10, -2 }, { 369, 10, -2 }, { 462, 10, -2 } }, y { { 2315, 10, -4 }, { 17804, 10, -4 }, { 38498, 10, -4 }, { 2315, 10, -4 }, { -33128, 10, -4 }, { 18151, 10, -4 }, { 23151, 10, -4 }, { 33151, 10, -4 }, { 8151, 10, -4 }, { 22943, 10, -4 }, { 33359, 10, -4 }, { -7147, 10, -4 }, { -7147, 10, -4 }, { 23151, 10, -4 }, { 38151, 10, -4 }, { 33151, 10, -4 }, { -15808, 10, -4 }, { -15808, 10, -4 }, { -24468, 10, -4 }, { -24468, 10, -4 }, { 17106, 10, -4 }, { 24004, 10, -4 }, { 32298, 10, -4 }, { 39196, 10, -4 }, { 20051, 10, -4 }, { 44351, 10, -4 }, { 36251, 10, -4 }, { -15808, 10, -4 }, { -15808, 10, -4 }, { -29837, 10, -4 }, { -38498, 10, -4 }, { -33128, 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, 6, 6, 7, 8, 12, 12, 13, 14, 15, 17, 18, 19 }, aid2 { 9, 12, 9, 13, 7, 14, 8, 15, 13, 17, 18, 16, 16, 19, 20, 20 } } } } } }, charge 0, 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 { 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 1 }, { 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 '00000371C07330004000000000000000000000000001600000003460 8000000000005891F400001E04100000000C0CA1DE0230C7B2481408A4032462440083F8A0612A 3848983C36EC980D26A2E4B19B86382EE6D011EAE807B0C0300E00008100200841000001020040 108200000000000000'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-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,3-benzothiazol-6-am ine" }, { 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-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,3-benzothiazol-6-am ine" }, { 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-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,3-benzothiazol-6-am ine" }, { 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-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,3-benzothiazol-6-am ine" }, { 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-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,3-benzothiazol-6-am ine" }, { 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-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,3-benzothiazol-6-y l]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H12N2O2S/c16-9-4-5-11-13(8-9)20-15(17-11)10-2- 1-3-12-14(10)19-7-6-18-12/h1-5,8H,6-7,16H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LUOARORGKREGQQ-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 { 31, 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 "284.06194880" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H12N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "284.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COC2=C(C=CC=C2O1)C3=NC4=C(S3)C=C(C=C4)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COC2=C(C=CC=C2O1)C3=NC4=C(S3)C=C(C=C4)N" }, { 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 { 856, 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 "284.06194880" } }, 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 } } }