PC-Compounds ::= { { id { id cid 62046440 }, 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, o, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 17, 20, 12, 13, 21, 8, 9, 12, 10, 13, 30, 15, 21, 34, 10, 22, 23, 11, 24, 25, 26, 27, 13, 28, 29, 14, 16, 18, 16, 17, 31, 19, 19, 32, 33, 21, 35, 36 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, 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, 32, 33, 34, 35, 36 }, conformers { { x { { 95024, 10, -4 }, { 60104, 10, -4 }, { 2, 10, 0 }, { 112726, 10, -4 }, { 51444, 10, -4 }, { 34972, 10, -4 }, { 95024, 10, -4 }, { 52191, 10, -4 }, { 43181, 10, -4 }, { 4486, 10, -3 }, { 33625, 10, -4 }, { 60104, 10, -4 }, { 29972, 10, -4 }, { 68764, 10, -4 }, { 86085, 10, -4 }, { 77424, 10, -4 }, { 86085, 10, -4 }, { 68764, 10, -4 }, { 77424, 10, -4 }, { 104085, 10, -4 }, { 104085, 10, -4 }, { 58115, 10, -4 }, { 55291, 10, -4 }, { 40081, 10, -4 }, { 47726, 10, -4 }, { 49983, 10, -4 }, { 42595, 10, -4 }, { 27495, 10, -4 }, { 33162, 10, -4 }, { 31479, 10, -4 }, { 77424, 10, -4 }, { 63395, 10, -4 }, { 77424, 10, -4 }, { 94952, 10, -4 }, { 110193, 10, -4 }, { 106175, 10, -4 } }, y { { 12644, 10, -4 }, { -17703, 10, -4 }, { 4667, 10, -4 }, { -7945, 10, -4 }, { -2703, 10, -4 }, { 1258, 10, -3 }, { -805, 10, -3 }, { 7269, 10, -4 }, { -8336, 10, -4 }, { 14071, 10, -4 }, { -5389, 10, -4 }, { -7703, 10, -4 }, { 392, 10, -3 }, { -2703, 10, -4 }, { -2703, 10, -4 }, { -7703, 10, -4 }, { 7297, 10, -4 }, { 7297, 10, -4 }, { 12297, 10, -4 }, { 7505, 10, -4 }, { -2911, 10, -4 }, { 5442, 10, -4 }, { 12638, 10, -4 }, { -13706, 10, -4 }, { -12553, 10, -4 }, { 17563, 10, -4 }, { 19842, 10, -4 }, { -6313, 10, -4 }, { -11571, 10, -4 }, { 17703, 10, -4 }, { -13903, 10, -4 }, { 10397, 10, -4 }, { 18497, 10, -4 }, { -14249, 10, -4 }, { 6444, 10, -4 }, { 13342, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 17, 18 }, aid2 { 16, 18, 16, 17, 19, 19 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 457, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07330004000000000000000000000000000000000003C40 00000580000000B10000001E04100000000C08C5D804B0C183C00008880225525000820000250A 1008889D0864C808603AE0D591942108609600E8C9871C88008E10000040000001002000008000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-(5-oxo-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-o ne" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-[oxo-(5-oxo-1,4-diazepan-1-yl)methyl]-4H-1,4-benzothiazi n-3-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-(5-oxo-1,4-diazepane-1-carbonyl)-4H-1,4-benzothia zin-3-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-(5-oxo-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-o ne" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-[(5-oxidanylidene-1,4-diazepan-1-yl)carbonyl]-4H-1,4-ben zothiazin-3-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-(5-keto-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3- one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C14H15N3O3S/c18-12-3-5-17(6-4-15-12)14(20)9-1-2-1 1-10(7-9)16-13(19)8-21-11/h1-2,7H,3-6,8H2,(H,15,18)(H,16,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OMXUKYIPAZORTM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -1, 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 "305.08341252" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H15N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "305.35" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CN(CCNC1=O)C(=O)C2=CC3=C(C=C2)SCC(=O)N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CN(CCNC1=O)C(=O)C2=CC3=C(C=C2)SCC(=O)N3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 104, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "305.08341252" } }, count { heavy-atom 21, 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 } } }