PC-Compounds ::= { { id { id cid 1828813 }, 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 }, element { s, s, o, o, n, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 17, 23, 18, 24, 15, 16, 7, 8, 11, 14, 15, 16, 14, 9, 14, 11, 12, 25, 26, 27, 28, 13, 29, 30, 31, 32, 33, 17, 18, 19, 20, 21, 34, 22, 35, 23, 36, 24, 37, 38, 39 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, 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, 37, 38, 39 }, conformers { { x { { 46119, 10, -4 }, { 21045, 10, -4 }, { 58852, 10, -4 }, { 29016, 10, -4 }, { 55717, 10, -4 }, { 44839, 10, -4 }, { 47627, 10, -4 }, { 63807, 10, -4 }, { 60717, 10, -4 }, { 64378, 10, -4 }, { 55717, 10, -4 }, { 64378, 10, -4 }, { 73038, 10, -4 }, { 50717, 10, -4 }, { 48907, 10, -4 }, { 34894, 10, -4 }, { 43029, 10, -4 }, { 30827, 10, -4 }, { 33029, 10, -4 }, { 35827, 10, -4 }, { 29939, 10, -4 }, { 29136, 10, -4 }, { 38029, 10, -4 }, { 2, 10, 0 }, { 70483, 10, -4 }, { 66498, 10, -4 }, { 49611, 10, -4 }, { 53597, 10, -4 }, { 58272, 10, -4 }, { 62257, 10, -4 }, { 69938, 10, -4 }, { 78407, 10, -4 }, { 76138, 10, -4 }, { 29385, 10, -4 }, { 41993, 10, -4 }, { 24042, 10, -4 }, { 30424, 10, -4 }, { 38029, 10, -4 }, { 14631, 10, -4 } }, y { { 37168, 10, -4 }, { -1828, 10, -4 }, { 20613, 10, -4 }, { 17477, 10, -4 }, { -13046, 10, -4 }, { 10432, 10, -4 }, { -7168, 10, -4 }, { -7168, 10, -4 }, { 2342, 10, -4 }, { -28046, 10, -4 }, { -23046, 10, -4 }, { -38046, 10, -4 }, { -43046, 10, -4 }, { 2342, 10, -4 }, { 19568, 10, -4 }, { 9387, 10, -4 }, { 27658, 10, -4 }, { 252, 10, -4 }, { 27658, 10, -4 }, { -8409, 10, -4 }, { 37168, 10, -4 }, { -1584, 10, -3 }, { 43046, 10, -4 }, { -11773, 10, -4 }, { -29123, 10, -4 }, { -2222, 10, -3 }, { -2197, 10, -3 }, { -28872, 10, -4 }, { -3697, 10, -3 }, { -43872, 10, -4 }, { -48416, 10, -4 }, { -46146, 10, -4 }, { -37677, 10, -4 }, { 22642, 10, -4 }, { -9057, 10, -4 }, { 39084, 10, -4 }, { -21905, 10, -4 }, { 49246, 10, -4 }, { -14873, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 5, 5, 7, 8, 9, 17, 18, 19, 20, 21, 22 }, aid2 { 17, 23, 18, 24, 7, 8, 14, 9, 14, 19, 20, 21, 22, 23, 24 } } } } } }, 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 { 439, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { 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 6 }, { 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 '00000371C073B0006000000000000000000000000001624480000000 0000000000000001F800001E04080000000800C5D004B31187000008AE00215230009300822488 105D88190004C8882032A09D11840108608522A889861800000000000000000000000000000000 000000000000000000'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-(2-butyltetrazol-5-yl)-N-(thiophene-2-carbonyl)thiophene -2-carboxamide" }, { 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-(2-butyl-5-tetrazolyl)-N-[oxo(thiophen-2-yl)methyl]-2-th iophenecarboxamide" }, { 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-(2-butyltetrazol-5-yl)-N-(thiophene-2-carb onyl)thiophene-2-carboxamide" }, { 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-(2-butyltetrazol-5-yl)-N-(thiophene-2-carbonyl)thiophene -2-carboxamide" }, { 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-(2-butyl-1,2,3,4-tetrazol-5-yl)-N-thiophen-2-ylcarbonyl- thiophene-2-carboxamide" }, { 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-(2-butyltetrazol-5-yl)-N-(2-thenoyl)thiophene-2-carboxam ide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H15N5O2S2/c1-2-3-8-19-17-15(16-18-19)20(13(21) 11-6-4-9-23-11)14(22)12-7-5-10-24-12/h4-7,9-10H,2-3,8H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KGSRYOUTAFUTIJ-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 { 41, 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 "361.06671709" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H15N5O2S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "361.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCN1N=C(N=N1)N(C(=O)C2=CC=CS2)C(=O)C3=CC=CS3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCN1N=C(N=N1)N(C(=O)C2=CC=CS2)C(=O)C3=CC=CS3" }, { 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 { 138, 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 "361.06671709" } }, 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 } } }