5289306
  -OEChem-01152014073D

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   -0.4073    1.6478    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723    1.1244   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040    0.5018   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889    0.8265   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2685    0.2723    0.1580 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2538   -1.2445    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6610    0.2298    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04460

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MAXSFYCTFIBEAR-FUIMDIGMSA-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-/m0/s1

> <INCHI_KEY>
MAXSFYCTFIBEAR-FUIMDIGMSA-N

> <FORMULA>
C13H22N3O13P

> <MOLECULAR_WEIGHT>
459.2998

> <EXACT_MASS>
459.089024317

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9195213280114762

> <JCHEM_AVERAGE_POLARIZABILITY>
39.308275283559155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-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,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$