PC-Compounds ::= { { id { id cid 70090111 }, 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 }, element { k, o, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h }, radical { { aid 1, type doublet } } }, bonds { aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 14, 14, 14 }, aid2 { 6, 22, 11, 26, 13, 27, 8, 14, 20, 7, 8, 15, 9, 10, 16, 17, 11, 18, 12, 19, 13, 13, 21, 23, 24, 25 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 8, bottom 7, below 15, parity counterclockwise, 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 }, conformers { { x { { 6538, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 866, 10, -3 }, { 3672, 10, -3 }, { 25981, 10, -4 }, { 3672, 10, -3 }, { 1403, 10, -3 }, { 4311, 10, -3 }, { 4538, 10, -3 }, { 3691, 10, -3 }, { 0, 10, 0 }, { 28059, 10, -4 } }, y { { 31735, 10, -4 }, { 481, 10, -2 }, { 131, 10, -2 }, { 31, 10, -2 }, { 581, 10, -2 }, { 431, 10, -2 }, { 331, 10, -2 }, { 481, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { 181, 10, -2 }, { 181, 10, -2 }, { 131, 10, -2 }, { 631, 10, -2 }, { 493, 10, -2 }, { 42274, 10, -4 }, { 49177, 10, -4 }, { 312, 10, -2 }, { 312, 10, -2 }, { 612, 10, -2 }, { 15, 10, -1 }, { 543, 10, -2 }, { 57731, 10, -4 }, { 662, 10, -2 }, { 68469, 10, -4 }, { 162, 10, -2 }, { 0, 10, 0 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 7, 9, 10, 11, 12 }, aid2 { 2, 9, 10, 11, 12, 13, 13 } } } } } }, 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 { 154, 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 4 }, { 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 '00000371C07230000040000000000000000000000000000000003000 00000000000000010000001E00100800000C14E19806320682C002008002204200000200002020 000888800E88880B362282911384700124D011199807D0F0B60E20000100000040004000020000 008000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C9H13NO3.K/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4 ,9-13H,5H2,1H3;/t9-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DISJNRVSVMDODF-FVGYRXGTSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "222.05324976" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C9H13KNO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "222.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CNCC(C1=CC(=C(C=C1)O)O)O.[K]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CNC[C@@H](C1=CC(=C(C=C1)O)O)O.[K]" }, { 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 { 727, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "222.05324976" } }, count { heavy-atom 14, 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 2, tautomers -1 } } }