PC-Compounds ::= { { id { id cid 2743870 }, 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 }, element { s, s, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 11, 14, 14, 16, 17, 18, 18 }, aid2 { 12, 15, 15, 16, 13, 10, 10, 11, 12, 13, 8, 13, 21, 12, 15, 17, 16, 14, 19, 20, 18, 22, 17, 23, 24, 25 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, double, double, single, 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 }, conformers { { x { { 55202, 10, -4 }, { 61588, 10, -4 }, { 2, 10, 0 }, { 82313, 10, -4 }, { 65371, 10, -4 }, { 37601, 10, -4 }, { 32601, 10, -4 }, { 42601, 10, -4 }, { 72414, 10, -4 }, { 72802, 10, -4 }, { 37601, 10, -4 }, { 45691, 10, -4 }, { 29511, 10, -4 }, { 2894, 10, -3 }, { 62633, 10, -4 }, { 70723, 10, -4 }, { 77414, 10, -4 }, { 2894, 10, -3 }, { 43707, 10, -4 }, { 39721, 10, -4 }, { 28956, 10, -4 }, { 23571, 10, -4 }, { 8358, 10, -3 }, { 3431, 10, -3 }, { 23571, 10, -4 } }, y { { 4694, 10, -4 }, { -11942, 10, -4 }, { 4694, 10, -4 }, { -28881, 10, -4 }, { -32482, 10, -4 }, { 7482, 10, -4 }, { -7906, 10, -4 }, { -7906, 10, -4 }, { 82, 10, -4 }, { -25791, 10, -4 }, { 17482, 10, -4 }, { 1604, 10, -4 }, { 1604, 10, -4 }, { 22482, 10, -4 }, { -1997, 10, -4 }, { -16009, 10, -4 }, { -8578, 10, -4 }, { 32482, 10, -4 }, { 16406, 10, -4 }, { 23308, 10, -4 }, { -12922, 10, -4 }, { 19382, 10, -4 }, { -9226, 10, -4 }, { 35582, 10, -4 }, { 35582, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 7, 7, 8, 9, 9, 16 }, aid2 { 15, 16, 12, 13, 8, 13, 12, 15, 17, 17 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 41, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '000003718073B0006000000000000000000000000001620000000000 00000000000000018000001E041C0000000800C142042D81137A5008AD003067770090F1A0511A 386F400C0830028040000009001000000006820000000000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-allyl-3-(5-nitrothiazol-2-yl)sulfanyl-1H-1,2,4-triazol-5 -one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[(5-nitro-2-thiazolyl)thio]-4-prop-2-enyl-1H-1,2,4-triaz ol-5-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4-prop-2-enyl-1H -1,2,4-triazol-5-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4-prop-2-enyl-1H-1, 2,4-triazol-5-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4-prop-2-enyl-1H-1, 2,4-triazol-5-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-allyl-3-[(5-nitrothiazol-2-yl)thio]-1H-1,2,4-triazol-5-o ne" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C8H7N5O3S2/c1-2-3-12-6(14)10-11-7(12)18-8-9-4-5(1 7-8)13(15)16/h2,4H,1,3H2,(H,10,14)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YSZAZEPYQPEATB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, 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 "284.99903145" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C8H7N5O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "285.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C=CCN1C(=O)NN=C1SC2=NC=C(S2)[N+](=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C=CCN1C(=O)NN=C1SC2=NC=C(S2)[N+](=O)[O-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 157, 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 "284.99903145" } }, count { heavy-atom 18, 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 } } }