PC-Compounds ::= { { id { id cid 447081 }, 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 }, element { o, o, o, o, n, n, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 11, 11, 12, 12, 13, 13, 14, 18, 18, 18 }, aid2 { 5, 14, 15, 17, 28, 17, 15, 22, 13, 23, 24, 8, 16, 10, 18, 10, 16, 12, 13, 19, 20, 14, 15, 17, 21, 16, 25, 26, 27 }, order { single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 11, bottom 17, below 21, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 75961, 10, -4 }, { 56993, 10, -4 }, { 25896, 10, -4 }, { 31249, 10, -4 }, { 72871, 10, -4 }, { 44918, 10, -4 }, { 75961, 10, -4 }, { 72871, 10, -4 }, { 59781, 10, -4 }, { 62871, 10, -4 }, { 5027, 10, -3 }, { 59781, 10, -4 }, { 42839, 10, -4 }, { 67871, 10, -4 }, { 62871, 10, -4 }, { 67871, 10, -4 }, { 33328, 10, -4 }, { 78749, 10, -4 }, { 53181, 10, -4 }, { 45384, 10, -4 }, { 48735, 10, -4 }, { 76515, 10, -4 }, { 4031, 10, -3 }, { 50814, 10, -4 }, { 83764, 10, -4 }, { 82393, 10, -4 }, { 73733, 10, -4 }, { 2, 10, 0 } }, y { { -10878, 10, -4 }, { -28479, 10, -4 }, { -1808, 10, -3 }, { -1607, 10, -4 }, { -20388, 10, -4 }, { -2426, 10, -3 }, { 10878, 10, -4 }, { 20388, 10, -4 }, { 10878, 10, -4 }, { 20388, 10, -4 }, { -7788, 10, -4 }, { -10878, 10, -4 }, { -14479, 10, -4 }, { -5, 10, -1 }, { -20388, 10, -4 }, { 5, 10, -1 }, { -11389, 10, -4 }, { 28479, 10, -4 }, { -2313, 10, -4 }, { -3971, 10, -4 }, { -16395, 10, -4 }, { -25404, 10, -4 }, { -28409, 10, -4 }, { -26176, 10, -4 }, { 24834, 10, -4 }, { 33494, 10, -4 }, { 32123, 10, -4 }, { -16164, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down }, aid1 { 1, 1, 5, 7, 7, 8, 9, 9, 12, 12, 13 }, aid2 { 5, 14, 15, 8, 16, 10, 10, 16, 14, 15, 6 } } } } } }, 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 8 }, { 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 3 }, { 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 '00000371C073B8000000000000000000000000000001620000000000 00000000000000018000001E001C0800000C2CC18304031804500200AA0203F0380490000220A0 003408818000580200120080000040000498000801029C17000000000000000000000000000000 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 "(2S)-2-amino-3-[5-(2-methyltetrazol-5-yl)-3-oxo-isoxazol-4 -yl]propanoic acid" }, { 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 "(2S)-2-amino-3-[5-(2-methyl-5-tetrazolyl)-3-oxo-4-isoxazol yl]propanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-amino-3-[5-(2-methyltetrazol-5-yl)-3-oxo-1,2 -oxazol-4-yl]propanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-amino-3-[5-(2-methyltetrazol-5-yl)-3-oxo-1,2-oxazol -4-yl]propanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-azanyl-3-[5-(2-methyl-1,2,3,4-tetrazol-5-yl)-3-oxid anylidene-1,2-oxazol-4-yl]propanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-amino-3-[3-keto-5-(2-methyltetrazol-5-yl)-4-isoxazo lin-4-yl]propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C8H10N6O4/c1-14-11-6(10-13-14)5-3(7(15)12-18-5)2- 4(9)8(16)17/h4H,2,9H2,1H3,(H,12,15)(H,16,17)/t4-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YXLQKZHKWIKJKC-BYPYZUCNSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -37, 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 "254.07635282" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C8H10N6O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "254.20" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1N=C(N=N1)C2=C(C(=O)NO2)CC(C(=O)O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1N=C(N=N1)C2=C(C(=O)NO2)C[C@@H](C(=O)O)N" }, { 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 { 145, 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 "254.07635282" } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }