Mrv1652310211600052D          

 17 18  0  0  0  0            999 V2000
    3.3587    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008    0.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965    0.7229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431    2.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431    0.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965    2.5766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008    2.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177    3.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    4.7464    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    5.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384    4.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    4.5628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12365

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB12365

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Perzinfotel

> <SYNONYMS>
Perzinfotel

$$$$