119105
  -OEChem-09101913493D

 23 23  0     1  0  0  0  0  0999 V2000
   -4.1044   -0.3678    0.0954 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3661    0.9480   -0.0076 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.9458    0.9687   -0.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894    1.9419   -0.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984   -0.6418   -0.2138 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.3218    1.2779    1.6208 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351   -1.6832    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389   -1.4301   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7882   -0.0664    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   -1.0075    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4350    0.0603   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034   -2.6693   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.7096    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   -2.2158    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993   -1.4942   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732    0.0244    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844    0.0787   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611   -1.1154    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299   -1.9703   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2843    1.0209    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    0.1839   -1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862    1.2135    2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199    2.1673    1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00022

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$