448088
  -OEChem-12191915253D

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    0.1894    1.3080   -2.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336    2.1421   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9868    0.3426    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -0.8974    0.8498 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3200   -0.5805    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1926   -2.3231   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0873    0.1938   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02666

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MAXSFYCTFIBEAR-OJMIUMIFSA-N/SDF?record_type=3d

> <SMILES>
[H]N1C(=O)N(CCC[C@@H](N(O)CO)C(O)=O)C(=O)[C@]11O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H22N3O13P/c17-5-16(24)6(10(20)21)2-1-3-15-11(22)13(14-12(15)23)9(19)8(18)7(29-13)4-28-30(25,26)27/h6-9,17-19,24H,1-5H2,(H,14,23)(H,20,21)(H2,25,26,27)/t6-,7-,8-,9-,13+/m1/s1

> <INCHI_KEY>
MAXSFYCTFIBEAR-OJMIUMIFSA-N

> <FORMULA>
C13H22N3O13P

> <MOLECULAR_WEIGHT>
459.2998

> <EXACT_MASS>
459.089024317

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9235734499337599

> <JCHEM_AVERAGE_POLARIZABILITY>
39.004709108971106

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-5-[(5S,7R,8S,9R)-8,9-dihydroxy-2,4-dioxo-7-[(phosphonooxy)methyl]-6-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-[N-hydroxy-N-(hydroxymethyl)amino]pentanoic acid

> <ALOGPS_LOGP>
-2.24

> <JCHEM_LOGP>
-3.6540424720000004

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4206843334293344

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2205103852690353

> <JCHEM_PKA_STRONGEST_BASIC>
-2.795885195562658

> <JCHEM_POLAR_SURFACE_AREA>
246.85999999999999

> <JCHEM_REFRACTIVITY>
89.7038

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-5-[(5S,7R,8S,9R)-8,9-dihydroxy-2,4-dioxo-7-[(phosphonooxy)methyl]-6-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-[N-hydroxy-N-(hydroxymethyl)amino]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$