PC-Compounds ::= { { id { id cid 444965 }, 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, o, n, c, c, c, c, c, c, b, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 13, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11 }, aid2 { 13, 25, 13, 26, 13, 27, 12, 28, 12, 11, 23, 24, 8, 9, 14, 15, 10, 16, 17, 11, 18, 19, 13, 20, 21, 12, 22 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 6, top 9, bottom 12, below 22, 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 { { 2903, 10, -3 }, { 25369, 10, -4 }, { 3903, 10, -3 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 63996, 10, -4 }, { 56025, 10, -4 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 64685, 10, -4 }, { 72656, 10, -4 }, { 46675, 10, -4 }, { 38705, 10, -4 }, { 827, 10, -2 }, { 827, 10, -2 }, { 71962, 10, -4 }, { 3213, 10, -3 }, { 2, 10, 0 }, { 3593, 10, -3 }, { 100021, 10, -4 } }, y { { 6625, 10, -4 }, { -7035, 10, -4 }, { -10695, 10, -4 }, { 2965, 10, -4 }, { -12035, 10, -4 }, { 12965, 10, -4 }, { 2965, 10, -4 }, { -2035, 10, -4 }, { -2035, 10, -4 }, { 2965, 10, -4 }, { 2965, 10, -4 }, { -2035, 10, -4 }, { -2035, 10, -4 }, { 7714, 10, -4 }, { 7714, 10, -4 }, { -6785, 10, -4 }, { -6785, 10, -4 }, { -6785, 10, -4 }, { -6785, 10, -4 }, { 7714, 10, -4 }, { 7714, 10, -4 }, { 6065, 10, -4 }, { 16065, 10, -4 }, { 16065, 10, -4 }, { 11994, 10, -4 }, { -3935, 10, -4 }, { -16065, 10, -4 }, { -135, 10, -4 } }, style { annotation { wedge-down }, aid1 { 11 }, aid2 { 6 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 169, 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 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 5 }, { 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 6 }, { 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 '00000371C26238000000000000000000000000000000000000000000 00000000000000000000281E00100800000828C180040008004002000800009008000000000000 000000818000000200120080000040000410000000019848000000000000000000000000000000 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 "[(5S)-5-amino-5-carboxy-pentyl]-trihydroxy-boranuide" }, { 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 "[(5S)-5-amino-5-carboxypentyl]-trihydroxyboranuide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(5S)-5-amino-5-carboxypentyl]-trihydroxyboranuide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(5S)-5-amino-5-carboxypentyl]-trihydroxyboranuide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(5S)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]-tris(oxid anyl)boranuide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(5S)-5-amino-5-carboxy-pentyl]-trihydroxy-boranuide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C6H15BNO5/c8-5(6(9)10)3-1-2-4-7(11,12)13/h5,11-13 H,1-4,8H2,(H,9,10)/q-1/t5-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BLVGFZFOWWBCCZ-YFKPBYRVSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "192.1043277" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C6H15BNO5-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "192.00" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "[B-](CCCCC(C(=O)O)N)(O)(O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "[B-](CCCC[C@@H](C(=O)O)N)(O)(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 { 124, 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 "192.1043277" } }, count { heavy-atom 13, 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 } } }