Mrv0541 06181312132D          
 
 11 10  0  0  0  0            999 V2000
   14.0653   -9.3402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0585  -10.1649    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.3507   -8.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7765   -8.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8865  -10.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0550  -10.9929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2339  -10.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6361   -9.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4913   -9.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9214   -8.9280    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.2058   -8.9384    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01147

> <DATABASE_NAME>
drugbank

> <SMILES>
NP(O)(=O)N(CCCl)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C4H11Cl2N2O2P/c5-1-3-8(4-2-6)11(7,9)10/h1-4H2,(H3,7,9,10)

> <INCHI_KEY>
RJXQSIKBGKVNRT-UHFFFAOYSA-N

> <FORMULA>
C4H11Cl2N2O2P

> <MOLECULAR_WEIGHT>
221.022

> <EXACT_MASS>
219.993519532

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9739875198754574

> <JCHEM_AVERAGE_POLARIZABILITY>
18.75083900341356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
amino[bis(2-chloroethyl)amino]phosphinic acid

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
-0.3935238973333333

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.426628369181051

> <JCHEM_POLAR_SURFACE_AREA>
66.56

> <JCHEM_REFRACTIVITY>
46.2027

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01147

> <NAME>
Phosphoramide Mustard

> <UNII>
4K9ULD24RM

$$$$