Mrv1909 12191920252D          

 31 32  0  0  0  0            999 V2000
   -0.7644   -4.4455    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -1.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343   -1.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797   -3.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2795   -3.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697   -0.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797    0.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -5.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970   -4.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319   -3.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343    3.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    3.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    2.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632    5.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497   -0.6025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302    0.1821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138    3.6918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822   -1.0874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9497   -1.5722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6947   -2.3569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1302   -2.3569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3851   -0.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -3.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    0.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151    0.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2795    1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644    2.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289    3.0243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3915    3.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782    4.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362   -0.7605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
 19  3  1  6  0  0  0
 20  4  1  6  0  0  0
  5 23  1  0  0  0  0
  6 22  2  0  0  0  0
  7 24  2  0  0  0  0
 11 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 29  2  0  0  0  0
 14 30  1  0  0  0  0
 18 15  1  1  0  0  0
 15 24  1  0  0  0  0
 15 31  1  0  0  0  0
 16 22  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 28 17  1  1  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02666

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB02666

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02810

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(C8-R)-hydantocidin 5'-phosphate

$$$$