Mrv1572004021604142D          

 15 14  0  0  0  0            999 V2000
   -0.1179   -1.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    1.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    1.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641   -1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    0.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    0.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304   -1.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    1.9411    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2503    1.9411    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -0.3906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910   -0.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4607   -1.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785   -0.5338    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    0.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001814

> <DATABASE_NAME>
drugbank

> <SMILES>
O.ClCCN(CCCl)P1(=O)NCCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C7H15Cl2N2O2P.H2O/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;/h1-7H2,(H,10,12);1H2

> <INCHI_KEY>
PWOQRKCAHTVFLB-UHFFFAOYSA-N

> <FORMULA>
C7H17Cl2N2O3P

> <MOLECULAR_WEIGHT>
279.1

> <EXACT_MASS>
278.0353848

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.6059596493419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[bis(2-chloroethyl)amino]-1,3,2λ⁵-oxazaphosphinan-2-one hydrate

> <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>
12.776543121426172

> <JCHEM_PKA_STRONGEST_BASIC>
0.02022635931884753

> <JCHEM_POLAR_SURFACE_AREA>
41.57000000000001

> <JCHEM_REFRACTIVITY>
58.4781

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclophosphamide, (+-)- hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001814

> <NAME>
Cyclophosphamide monohydrate

> <DRUG_DRUGBANK_ID>
DB00531

> <DRUG_NAME>
Cyclophosphamide

> <CAS_NUMBER>
6055-19-2

> <UNII>
8N3DW7272P

$$$$