Mrv1718010261720062D          

 29 29  0  0  1  0            999 V2000
    5.1040   -2.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668   -3.4618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0541   -4.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780   -4.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8038   -3.8459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169   -4.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361   -5.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2899   -5.3670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924   -4.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877   -5.2901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157   -5.6825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051   -4.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423   -3.4330    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.1583   -2.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423   -2.6080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -2.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483   -1.9252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596   -2.4962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -1.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514   -1.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812   -0.6812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -0.9580    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5567   -2.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217   -1.8864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423   -1.7830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567   -1.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214   -0.5621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605   -0.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2712   -0.9580    0.0000 Cl  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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13  2  1  6  0  0  0
 13 14  2  0  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01683

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C([H])([H])C([H])([H])C([H])([H])O[P@@]1(=O)N(C([H])([H])C([H])([H])Cl)C([H])([H])C([H])([H])Cl

> <INCHI_IDENTIFIER>
InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)/t14-/m1/s1

> <INCHI_KEY>
CMSMOCZEIVJLDB-CQSZACIVSA-N

> <FORMULA>
C7H15Cl2N2O2P

> <MOLECULAR_WEIGHT>
261.08

> <EXACT_MASS>
260.0248201

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.97814491594569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.09654768666666613

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.476543121426069

> <JCHEM_PKA_STRONGEST_BASIC>
0.020226359318953446

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
58.47810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01683

> <NAME>
L-cyclophosphamide

$$$$