PC-Compounds ::= { { id { id cid 11815316 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, element { o, n, n, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8 }, aid2 { 5, 16, 3, 4, 7, 8, 5, 6, 9, 10, 8, 11, 12, 13, 14, 15 }, order { single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 25896, 10, -4 }, { 50929, 10, -4 }, { 59019, 10, -4 }, { 42839, 10, -4 }, { 33328, 10, -4 }, { 45929, 10, -4 }, { 50929, 10, -4 }, { 55929, 10, -4 }, { 28442, 10, -4 }, { 36239, 10, -4 }, { 42284, 10, -4 }, { 44729, 10, -4 }, { 50929, 10, -4 }, { 57129, 10, -4 }, { 59573, 10, -4 }, { 2, 10, 0 } }, y { { 6785, 10, -4 }, { -2694, 10, -4 }, { 3184, 10, -4 }, { 3184, 10, -4 }, { 93, 10, -4 }, { 12694, 10, -4 }, { -12694, 10, -4 }, { 12694, 10, -4 }, { -3724, 10, -4 }, { -5381, 10, -4 }, { 1771, 10, -3 }, { -12694, 10, -4 }, { -18894, 10, -4 }, { -12694, 10, -4 }, { 1771, 10, -3 }, { 4869, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 4, 6 }, aid2 { 3, 4, 8, 6, 8 } } } } } }, 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 "3.444", software "Cactvs", source "xemistry.com", release "2016.09.28" }, value fval { 768, 10, -1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.444", software "Cactvs", source "xemistry.com", release "2016.09.28" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.444", software "Cactvs", source "xemistry.com", release "2016.09.28" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.444", software "Cactvs", source "xemistry.com", release "2016.09.28" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.444", software "Cactvs", source "xemistry.com", release "2016.09.28" }, value binary '00000371C06320000000000000000000000000000001600000000000 00000000000000018000001E00080800000808E196063E8092080200A201346744049004002182 00185820386C1802368040C1C004D4084448015050002000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2016.09.28" }, value sval "(2-methylpyrazol-3-yl)methanol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2016.09.28" }, value sval "(2-methyl-3-pyrazolyl)methanol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2016.09.28" }, value sval "(2-methylpyrazol-3-yl)methanol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2016.09.28" }, value sval "(2-methylpyrazol-3-yl)methanol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2016.09.28" }, value sval "(2-methylpyrazol-3-yl)methanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2016.09.28" }, value sval "InChI=1S/C5H8N2O/c1-7-5(4-8)2-3-6-7/h2-3,8H,4H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2016.09.28" }, value sval "WQFOGLYQVFBDEY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2016.09.28" }, value fval { -6, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2016.09.28" }, value fval { 112064, 10, -3 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2016.09.28" }, value sval "C5H8N2O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2016.09.28" }, value fval { 112132, 10, -3 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2016.09.28" }, value sval "CN1C(=CC=N1)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2016.09.28" }, value sval "CN1C(=CC=N1)CO" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.444", software "Cactvs", source "xemistry.com", release "2016.09.28" }, value fval { 38, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2016.09.28" }, value fval { 112064, 10, -3 } } }, count { heavy-atom 8, 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 } } }