PC-Compounds ::= { { id { id cid 67477110 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, n, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 11, 20, 11, 5, 8, 9, 5, 6, 7, 8, 10, 12, 13, 14, 11, 15, 16, 17, 18, 19 }, order { single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { 39538, 10, -4 }, { 48198, 10, -4 }, { 30878, 10, -4 }, { 35878, 10, -4 }, { 38968, 10, -4 }, { 25878, 10, -4 }, { 2, 10, 0 }, { 22788, 10, -4 }, { 30878, 10, -4 }, { 24067, 10, -4 }, { 39538, 10, -4 }, { 1486, 10, -3 }, { 15693, 10, -4 }, { 16891, 10, -4 }, { 24772, 10, -4 }, { 28757, 10, -4 }, { 29731, 10, -4 }, { 26589, 10, -4 }, { 18403, 10, -4 }, { 44908, 10, -4 } }, y { { -27257, 10, -4 }, { -12257, 10, -4 }, { -2257, 10, -4 }, { 13131, 10, -4 }, { 3621, 10, -4 }, { 13131, 10, -4 }, { 21222, 10, -4 }, { 3621, 10, -4 }, { -12257, 10, -4 }, { 30357, 10, -4 }, { -17257, 10, -4 }, { 24689, 10, -4 }, { 16762, 10, -4 }, { 1705, 10, -4 }, { -1118, 10, -3 }, { -18083, 10, -4 }, { 27835, 10, -4 }, { 36021, 10, -4 }, { 32879, 10, -4 }, { -30357, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 6 }, aid2 { 5, 8, 5, 6, 8 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 151, 10, 0 } }, { 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 4 }, { 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 3 }, { 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 '00000371C06330000000000000000000000000000001600000000000 00000000000000018000001E00080800000808C196042E8812080200AA0114F74C000004043192 00105000B87008026000408120140000000000D040000000000000000000000000000000000000 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 "2-(4-ethyltriazol-1-yl)acetic 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 "2-(4-ethyl-1-triazolyl)acetic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(4-ethyltriazol-1-yl)acetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(4-ethyltriazol-1-yl)acetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(4-ethyl-1,2,3-triazol-1-yl)ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(4-ethyltriazol-1-yl)acetic 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/C6H9N3O2/c1-2-5-3-9(8-7-5)4-6(10)11/h3H,2,4H2,1H3 ,(H,10,11)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "TWORSJYXXPOJBG-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, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "155.069476538" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C6H9N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "155.15" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1=CN(N=N1)CC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1=CN(N=N1)CC(=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 { 68, 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 "155.069476538" } }, count { heavy-atom 11, 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 } } }