Mrv1909 12171900002D          

 21 22  0  0  0  0            999 V2000
    0.9157    2.3138    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -0.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5831   -0.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285    0.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308    1.6463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209   -1.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285   -2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482    2.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831    1.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985   -1.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -2.3138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   -1.0442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7985   -0.5593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5435    0.2253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2814    0.2253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5363   -1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    0.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435   -2.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849   -1.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -2.7276    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
 13  2  1  1  0  0  0
  2 16  1  0  0  0  0
 14  3  1  6  0  0  0
 15  4  1  6  0  0  0
  5 18  1  0  0  0  0
  6 17  2  0  0  0  0
  7 19  2  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02493

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=O)N([H])[C@@]2(O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N2O9P/c10-3-2(1-17-19(14,15)16)18-7(4(3)11)5(12)8-6(13)9-7/h2-4,10-11H,1H2,(H2,14,15,16)(H2,8,9,12,13)/t2-,3-,4-,7+/m1/s1

> <INCHI_KEY>
HVXIMXHBUJADCC-GTBMBKLPSA-N

> <FORMULA>
C7H11N2O9P

> <MOLECULAR_WEIGHT>
298.144

> <EXACT_MASS>
298.020216472

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.919448363578377

> <JCHEM_AVERAGE_POLARIZABILITY>
23.59465674054808

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(5S,7R,8S,9R)-2,4,8,9-tetrahydroxy-6-oxa-1,3-diazaspiro[4.4]nona-1,3-dien-7-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.01

> <JCHEM_LOGP>
-1.5653233696666664

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.2961849353170223

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4092942098546139

> <JCHEM_PKA_STRONGEST_BASIC>
-2.467532504397247

> <JCHEM_POLAR_SURFACE_AREA>
181.63

> <JCHEM_REFRACTIVITY>
54.919799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteine hcl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02493

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01683; DB02150

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hydantocidin-5'-phosphate

> <SYNONYMS>
[(5S,7R,8S,9R)-8,9-dihydroxy-2,4-dioxo-6-oxa-1,3-diazaspiro[4.4]non-7-yl]methyl dihydrogen phosphate; Phosphohydantocidin

$$$$