Mrv1718010271711042D          

 15 15  0  0  0  0            999 V2000
    1.1168   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    3.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    3.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    2.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    2.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    3.4200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6064    3.4200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3650    1.0882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    1.7700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0222    0.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    1.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596    0.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    0.9450    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  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  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00019

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1CCOP(=O)(N1)N(CCCl)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13)

> <INCHI_KEY>
RANONBLIHMVXAJ-UHFFFAOYSA-N

> <FORMULA>
C7H15Cl2N2O3P

> <MOLECULAR_WEIGHT>
277.085

> <EXACT_MASS>
276.019734282

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.470524408823422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[bis(2-chloroethyl)amino]-4-hydroxy-1,3,2lambda5-oxazaphosphinan-2-one

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-0.05733287299999987

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.070237163901446

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.070917163626806

> <JCHEM_PKA_STRONGEST_BASIC>
0.0051739710480306345

> <JCHEM_POLAR_SURFACE_AREA>
61.8

> <JCHEM_REFRACTIVITY>
59.09440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[bis(2-chloroethyl)amino]-4-hydroxy-1,3,2lambda5-oxazaphosphinan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00019

> <NAME>
4-Hydroxycyclophosphamide

> <UNII>
1XBF4E50HS

$$$$