114861
  -OEChem-10271711043D

 23 23  0     1  0  0  0  0  0999 V2000
    4.5424   -0.6435    0.2189 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911    0.9308    0.1087 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9447   -0.0992    1.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    2.3205    0.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856    0.7906   -0.9337 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    0.2925   -0.6625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680   -1.3001    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701   -0.5640   -1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -1.3966    0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037    0.2961    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906   -0.6271   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4628   -0.7660    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0391   -2.3065   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -1.1154   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857   -0.5026   -1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917   -1.9026    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372   -1.9694    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065    1.2966   -1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877    0.6030   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -0.0459    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    1.3185    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194   -1.6565   -0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914   -0.2976   -1.6769 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  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  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 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00021

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClCCNP1(=O)NCCCO1

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

> <INCHI_KEY>
DZKGMGPLDJOVCX-UHFFFAOYSA-N

> <FORMULA>
C5H12ClN2O2P

> <MOLECULAR_WEIGHT>
198.588

> <EXACT_MASS>
198.032491857

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.705152956222218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-0.7916182229999997

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.763936430308618

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3069199326491885

> <JCHEM_POLAR_SURFACE_AREA>
50.36

> <JCHEM_REFRACTIVITY>
44.23810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-chloroethyl)amino]-1,3,2lambda5-oxazaphosphinan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$