PC-Compounds ::= { { id { id cid 958637 }, 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 }, element { cl, s, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h }, charge { { aid 5, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 20, 21 }, aid2 { 13, 11, 12, 15, 20, 16, 9, 9, 12, 16, 23, 10, 12, 20, 11, 13, 14, 17, 18, 22, 16, 19, 18, 24, 25, 21, 26, 21, 27 }, order { single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, double, double, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 2866, 10, -3 }, { 46783, 10, -4 }, { 83497, 10, -4 }, { 62619, 10, -4 }, { 110233, 10, -4 }, { 100052, 10, -4 }, { 62619, 10, -4 }, { 46783, 10, -4 }, { 101097, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 83497, 10, -4 }, { 93007, 10, -4 }, { 93007, 10, -4 }, { 2866, 10, -3 }, { 65719, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 81581, 10, -4 }, { 98023, 10, -4 } }, y { { 1866, 10, -3 }, { -9387, 10, -4 }, { -191, 10, -3 }, { -1866, 10, -3 }, { -319, 10, -3 }, { 10823, 10, -4 }, { -134, 10, -3 }, { 6708, 10, -4 }, { 878, 10, -4 }, { 366, 10, -3 }, { -634, 10, -3 }, { -134, 10, -3 }, { 866, 10, -3 }, { -1134, 10, -3 }, { -1, 10, 0 }, { -1, 10, 0 }, { 366, 10, -3 }, { -634, 10, -3 }, { -1809, 10, -3 }, { -5, 10, -1 }, { -15, 10, -1 }, { -1754, 10, -3 }, { 403, 10, -3 }, { 676, 10, -3 }, { -944, 10, -3 }, { -23987, 10, -4 }, { -18644, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 8, 8, 10, 10, 11, 13, 14, 15, 17, 19, 20 }, aid2 { 11, 12, 15, 20, 10, 12, 11, 13, 14, 17, 18, 19, 18, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 435, 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 "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371807338004400000000000000000000000001624000003000 0000000000005801FC00001E0614000000080E81D62031D5B2D85448AD01A572770283F8A96D2F 3969983DE66EDA8E26B2E5BFBFCF3928ECC11358E9A7BC17020000000000100001100000000020 000220000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4-chloro-1,3-benzothiazol-2-yl)-5-nitro-furan-2-carboxa mide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4-chloro-1,3-benzothiazol-2-yl)-5-nitro-2-furancarboxam ide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4-chloro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-c arboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4-chloro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxam ide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4-chloranyl-1,3-benzothiazol-2-yl)-5-nitro-furan-2-carb oxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4-chloro-1,3-benzothiazol-2-yl)-5-nitro-2-furamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C12H6ClN3O4S/c13-6-2-1-3-8-10(6)14-12(21-8)15-11( 17)7-4-5-9(20-7)16(18)19/h1-5H,(H,14,15,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JBTMPOGBTOJYHS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 37, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "322.9767545" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C12H6ClN3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "323.71" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC2=C(C(=C1)Cl)N=C(S2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC2=C(C(=C1)Cl)N=C(S2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 129, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "322.9767545" } }, 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 3 } } }