PC-Compound ::= { id { id cid 326520 }, 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, f, f, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 18, 19, 21, 21, 22, 22, 23 }, aid2 { 9, 11, 18, 19, 17, 20, 10, 11, 11, 20, 26, 17, 20, 29, 10, 12, 13, 15, 24, 16, 25, 17, 18, 19, 16, 27, 28, 21, 22, 23, 30, 23, 31, 32 }, order { single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, double, double, 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 }, conformers { { x { { 46783, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 92619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 82619, 10, -4 }, { 97619, 10, -4 }, { 97619, 10, -4 }, { 67619, 10, -4 }, { 107619, 10, -4 }, { 107619, 10, -4 }, { 112619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 65719, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 80719, 10, -4 }, { 110719, 10, -4 }, { 110719, 10, -4 }, { 118819, 10, -4 } }, y { { 20368, 10, -4 }, { -2232, 10, -3 }, { 1232, 10, -3 }, { -1366, 10, -3 }, { -5, 10, -1 }, { 4273, 10, -4 }, { 1232, 10, -3 }, { 366, 10, -3 }, { 1732, 10, -3 }, { 7321, 10, -4 }, { 1232, 10, -3 }, { 2232, 10, -3 }, { 2321, 10, -4 }, { -5, 10, -1 }, { 1732, 10, -3 }, { 7321, 10, -4 }, { -5, 10, -1 }, { -1366, 10, -3 }, { 366, 10, -3 }, { 366, 10, -3 }, { -1366, 10, -3 }, { 366, 10, -3 }, { -5, 10, -1 }, { 28521, 10, -4 }, { -3879, 10, -4 }, { 1769, 10, -3 }, { 2042, 10, -3 }, { 4221, 10, -4 }, { 903, 10, -3 }, { -1903, 10, -3 }, { 903, 10, -3 }, { -5, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 9, 9, 10, 12, 13, 14, 14, 15, 18, 19, 21, 22 }, aid2 { 9, 11, 10, 11, 10, 12, 13, 15, 16, 18, 19, 16, 21, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 458, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371C0733180400000000000000000000000000160000000306000 00000000005801F400001F04100000000C0881DE0831D1B2C81008AC032572740083F0A9650A39 49983D3064D88820B2E0959184210868852248C9271888008E0000000000000100000000000000 0200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(1,3-benzothiazol-2-ylcarbamoyl)-2,6-difluoro-benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[(1,3-benzothiazol-2-ylamino)-oxomethyl]-2,6-difluorobenza mide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(1,3-benzothiazol-2-ylcarbamoyl)-2,6-difluorobenzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(1,3-benzothiazol-2-ylcarbamoyl)-2,6-bis(fluoranyl)benzami de" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(1,3-benzothiazol-2-ylcarbamoyl)-2,6-difluoro-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C15H9F2N3O2S/c16-8-4-3-5-9(17)12(8)13(21)19-14(22)2 0-15-18-10-6-1-2-7-11(10)23-15/h1-7H,(H2,18,19,20,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "PNSJEKAPGVBLOT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 333038354, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C15H9F2N3O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 333312666, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC=C2C(=C1)N=C(S2)NC(=O)NC(=O)C3=C(C=CC=C3F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC=C2C(=C1)N=C(S2)NC(=O)NC(=O)C3=C(C=CC=C3F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 993, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 333038354, 10, -6 } } }, count { heavy-atom 23, 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 8 } }