PC-Compounds ::= { { id { id cid 3157809 }, 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 }, element { s, o, o, o, o, o, n, 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 }, charge { { aid 5, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 17, 18, 18, 20, 20, 21, 22, 23, 24, 24, 24 }, aid2 { 11, 16, 18, 21, 19, 23, 10, 10, 12, 16, 16, 19, 28, 13, 23, 29, 21, 12, 14, 15, 14, 17, 25, 17, 26, 27, 19, 20, 22, 30, 22, 31, 24, 32, 33, 34 }, order { single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, 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 }, conformers { { x { { 72764, 10, -4 }, { 109477, 10, -4 }, { 886, 10, -2 }, { 2866, 10, -3 }, { 136214, 10, -4 }, { 126033, 10, -4 }, { 72764, 10, -4 }, { 886, 10, -2 }, { 3732, 10, -3 }, { 127078, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 786, 10, -2 }, { 45981, 10, -4 }, { 1036, 10, -2 }, { 936, 10, -2 }, { 109477, 10, -4 }, { 118988, 10, -4 }, { 118988, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 917, 10, -2 }, { 3732, 10, -3 }, { 107562, 10, -4 }, { 124004, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 14689, 10, -4 }, { -10109, 10, -4 }, { -10679, 10, -4 }, { 1642, 10, -4 }, { -8829, 10, -4 }, { -22842, 10, -4 }, { -1406, 10, -4 }, { 6642, 10, -4 }, { 16642, 10, -4 }, { -12896, 10, -4 }, { 11642, 10, -4 }, { 1642, 10, -4 }, { 11642, 10, -4 }, { 16642, 10, -4 }, { -3358, 10, -4 }, { 6642, 10, -4 }, { 1642, 10, -4 }, { -2019, 10, -4 }, { -2019, 10, -4 }, { 6072, 10, -4 }, { -7019, 10, -4 }, { 2981, 10, -4 }, { 11642, 10, -4 }, { 16642, 10, -4 }, { 22842, 10, -4 }, { -9558, 10, -4 }, { -1458, 10, -4 }, { 12011, 10, -4 }, { 22842, 10, -4 }, { 11968, 10, -4 }, { 6626, 10, -4 }, { 22011, 10, -4 }, { 19742, 10, -4 }, { 11272, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 7, 7, 11, 11, 12, 13, 13, 15, 18, 20, 21 }, aid2 { 11, 16, 18, 21, 12, 16, 12, 14, 15, 14, 17, 17, 20, 22, 22 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 528, 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 7 }, { 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 2 }, { 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 3 }, { 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 '00000371C073B8004000000000000000000000000001624000003000 0000000000005801FC00001E0414000000080C81D60033D5B2D85448AD01A572770283F8A96D2A 3969983DF66CDA8E26B2E4BDBF8F392CECD513D8E9A7BC17020000008000200001000001000040 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 "N-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitro-furan-2-carb oxamide" }, { 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 "N-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitro-2-furancarbo xamide" }, { 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 "N-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitrofuran- 2-carboxamide" }, { 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 "N-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carbo xamide" }, { 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 "N-(6-acetamido-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 "2021.05.07" }, value sval "N-(6-acetamido-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 "2021.05.07" }, value sval "InChI=1S/C14H10N4O5S/c1-7(19)15-8-2-3-9-11(6-8)24-14(16-9) 17-13(20)10-4-5-12(23-10)18(21)22/h2-6H,1H3,(H,15,19)(H,16,17,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XHRQWZDFHJPZSQ-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 { 23, 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 "346.03719061" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H10N4O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "346.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1=CC2=C(C=C1)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 "2021.05.07" }, value sval "CC(=O)NC1=CC2=C(C=C1)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 "2021.05.07" }, value fval { 158, 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 "346.03719061" } }, count { heavy-atom 24, 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 } } }