446561
  -OEChem-12161919003D

 30 31  0     1  0  0  0  0  0999 V2000
    4.0086   -0.5936   -0.1267 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951    0.0858   -0.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190    1.5244    1.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590    2.9113   -0.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    0.0228   -0.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849    0.9250   -1.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082   -3.2255    0.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6094   -1.3944    1.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910    0.7068    0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593   -1.3940   -1.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818   -1.3772    0.5916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367   -1.2248   -0.6290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193   -0.0395    0.0552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1888    1.0253    1.1326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3504    2.0877    0.4501 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5647    1.2559   -0.4406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6053   -0.0125   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308    0.7918    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166   -2.0751    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333    0.6276    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    2.7409    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    1.7743   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579   -1.7853    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873    0.1666    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127    1.6558    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1116   -1.4694   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003    1.9269    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    3.4717    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978   -1.9186    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7234    0.6115    0.7214 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 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 18  1  0  0  0  0
  6 17  2  0  0  0  0
  7 19  2  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 26  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
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02493

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$