6918236
  -OEChem-10051722453D

 30 31  0     1  0  0  0  0  0999 V2000
    3.7126   -0.0579    0.1902 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291    2.4586   -0.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385    2.6608    0.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497    0.3125    1.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904    1.3528   -0.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049   -1.1781   -0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321   -0.8417   -0.4813 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.3248   -0.5913    0.4760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -2.2286   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668    0.1411   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744   -2.5820   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704   -0.5964   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701    0.2400    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802   -2.0247    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546   -0.3658    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306    1.6003   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389    1.7003    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -2.4158    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200   -2.9172   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -3.6761   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534   -2.2757   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    0.2626   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973   -1.4458   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376   -2.5417    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388   -2.2404    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8763   -1.2383    1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498    0.4881    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543   -0.2792    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033    0.5044    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363    1.7445   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1 15  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12365

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OP(O)(=O)CCN1CCCNC2=C1C(=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N2O5P/c12-8-6-7(9(8)13)11(3-1-2-10-6)4-5-17(14,15)16/h10H,1-5H2,(H2,14,15,16)

> <INCHI_KEY>
BDABGOLMYNHHTR-UHFFFAOYSA-N

> <FORMULA>
C9H13N2O5P

> <MOLECULAR_WEIGHT>
260.186

> <EXACT_MASS>
260.056208525

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.87915105736484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl}ethyl)phosphonic acid

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-2.2063203179999995

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.2747166345145

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7888717592504721

> <JCHEM_PKA_STRONGEST_BASIC>
-5.667268667189117

> <JCHEM_POLAR_SURFACE_AREA>
106.94000000000001

> <JCHEM_REFRACTIVITY>
61.18330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perzinfotel

> <JCHEM_VEBER_RULE>
0

$$$$