PC-Compounds ::= { { id { id cid 53566123 }, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, element { s, o, o, n, n, n, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 23, 23, 23 }, aid2 { 22, 23, 16, 24, 7, 13, 15, 8, 14, 16, 20, 24, 45, 8, 9, 25, 10, 26, 11, 27, 28, 12, 29, 30, 13, 31, 32, 14, 33, 34, 35, 36, 37, 38, 39, 40, 41, 17, 18, 19, 20, 42, 21, 43, 22, 22, 44, 24, 46, 47 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 9, below 25, parity any, type tetrahedral }, tetrahedral { center 8, above 5, top 7, bottom 10, below 26, parity any, type tetrahedral } }, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 8393, 10, -3 }, { 4901, 10, -3 }, { 101632, 10, -4 }, { 35827, 10, -4 }, { 4035, 10, -3 }, { 8393, 10, -3 }, { 29136, 10, -4 }, { 31215, 10, -4 }, { 2, 10, 0 }, { 24523, 10, -4 }, { 21045, 10, -4 }, { 29523, 10, -4 }, { 30827, 10, -4 }, { 39305, 10, -4 }, { 45772, 10, -4 }, { 4901, 10, -3 }, { 5767, 10, -3 }, { 66331, 10, -4 }, { 5767, 10, -3 }, { 74991, 10, -4 }, { 66331, 10, -4 }, { 74991, 10, -4 }, { 92991, 10, -4 }, { 92991, 10, -4 }, { 24317, 10, -4 }, { 25226, 10, -4 }, { 18084, 10, -4 }, { 13936, 10, -4 }, { 19507, 10, -4 }, { 20375, 10, -4 }, { 14845, 10, -4 }, { 20397, 10, -4 }, { 31439, 10, -4 }, { 23859, 10, -4 }, { 28911, 10, -4 }, { 36491, 10, -4 }, { 45505, 10, -4 }, { 39953, 10, -4 }, { 4642, 10, -3 }, { 51938, 10, -4 }, { 45124, 10, -4 }, { 66331, 10, -4 }, { 52301, 10, -4 }, { 66331, 10, -4 }, { 83859, 10, -4 }, { 991, 10, -2 }, { 95082, 10, -4 } }, y { { 22644, 10, -4 }, { -7703, 10, -4 }, { 2055, 10, -4 }, { -13983, 10, -4 }, { 7297, 10, -4 }, { 195, 10, -3 }, { -6552, 10, -4 }, { 323, 10, -3 }, { -10619, 10, -4 }, { 10661, 10, -4 }, { -20564, 10, -4 }, { 19321, 10, -4 }, { -22644, 10, -4 }, { 17242, 10, -4 }, { -12938, 10, -4 }, { 2297, 10, -4 }, { 7297, 10, -4 }, { 2297, 10, -4 }, { 17297, 10, -4 }, { 7297, 10, -4 }, { 22297, 10, -4 }, { 17297, 10, -4 }, { 17505, 10, -4 }, { 7089, 10, -4 }, { -265, 10, -3 }, { 1625, 10, -4 }, { -4723, 10, -4 }, { -11908, 10, -4 }, { 14305, 10, -4 }, { 6054, 10, -4 }, { -20564, 10, -4 }, { -2673, 10, -3 }, { 25218, 10, -4 }, { 21843, 10, -4 }, { -2854, 10, -3 }, { -25165, 10, -4 }, { 17242, 10, -4 }, { 23408, 10, -4 }, { -19104, 10, -4 }, { -1229, 10, -3 }, { -6772, 10, -4 }, { -3903, 10, -4 }, { 20397, 10, -4 }, { 28497, 10, -4 }, { -4249, 10, -4 }, { 16444, 10, -4 }, { 23342, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 8, 17, 17, 18, 19, 20, 21 }, aid2 { 9, 10, 18, 19, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 515, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 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 "2021.05.07" }, value binary '00000371E07B3000400000000000000000000000000162C000003C40 00000000000000B10000001E04100000000C28C5D804B2C183C00008880225525000820000250A 1008881D0864C8086032E09591942108609600E8C9871C88808E10000040000001002000008000 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-[2-(1-methylpyrrolidin-2-yl)pyrrolidine-1-carbonyl]-4H-1 ,4-benzothiazin-3-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 "6-[[2-(1-methyl-2-pyrrolidinyl)-1-pyrrolidinyl]-oxomethyl] -4H-1,4-benzothiazin-3-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 "6-[2-(1-methylpyrrolidin-2-yl)pyrrolidine-1-carbonyl]-4 H-1,4-benzothiazin-3-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 "6-[2-(1-methylpyrrolidin-2-yl)pyrrolidine-1-carbonyl]-4H-1 ,4-benzothiazin-3-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 "6-[2-(1-methylpyrrolidin-2-yl)pyrrolidin-1-yl]carbonyl-4H- 1,4-benzothiazin-3-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 "6-[2-(1-methylpyrrolidin-2-yl)pyrrolidine-1-carbonyl]-4H-1 ,4-benzothiazin-3-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/C18H23N3O2S/c1-20-8-2-4-14(20)15-5-3-9-21(15)18(2 3)12-6-7-16-13(10-12)19-17(22)11-24-16/h6-7,10,14-15H,2-5,8-9,11H2,1H3,(H,19,2 2)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZDUSHFWMCCCYCS-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 { 2, 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 "345.15109816" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H23N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "345.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCCC1C2CCCN2C(=O)C3=CC4=C(C=C3)SCC(=O)N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCCC1C2CCCN2C(=O)C3=CC4=C(C=C3)SCC(=O)N4" }, { 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 { 78, 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 "345.15109816" } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }