Mrv1909 09101917492D          

 11 11  0  0  0  0            999 V2000
   -1.0718   -1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.5090    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021    1.1410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414    1.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.5090    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00022

> <DATABASE_NAME>
drugbank

> <SMILES>
NP1(=O)OCCCN1CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C5H12ClN2O2P/c6-2-4-8-3-1-5-10-11(8,7)9/h1-5H2,(H2,7,9)

> <INCHI_KEY>
ROGLJLJCDSTWBN-UHFFFAOYSA-N

> <FORMULA>
C5H12ClN2O2P

> <MOLECULAR_WEIGHT>
198.588

> <EXACT_MASS>
198.032491857

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.68282320332019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(2-chloroethyl)-1,3,2lambda5-oxazaphosphinan-2-one

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-0.7916182229999997

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.480453879308138

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
44.2381

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
seproxetine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00022

> <NAME>
Dechloroethylifosfamide

> <CAS_NUMBER>
53459-55-5

> <UNII>
IIB78D4DQA

$$$$