Mrv1909 03112015442D          

 15 15  0  0  0  0            999 V2000
   -0.0356   -0.5973    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561   -0.1925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612    0.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    1.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    1.8296    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621   -0.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332   -1.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0271   -1.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642   -0.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2073    0.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256    0.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985    1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943    1.2569    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943   -0.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  1  1  0  0  0  0
  8  9  1  0  0  0  0
 10  1  2  0  0  0  0
  1 11  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00024

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1CCOP(=O)(NCCCl)N1CCCl

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

> <INCHI_KEY>
JHUJMHKRHQPBRG-UHFFFAOYSA-N

> <FORMULA>
C7H15Cl2N2O3P

> <MOLECULAR_WEIGHT>
277.085

> <EXACT_MASS>
276.019734282

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.1982346972814477e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
24.720144037331682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-0.05733287299999987

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.669551887926458

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.399620800732599

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4816407726886696

> <JCHEM_POLAR_SURFACE_AREA>
61.8

> <JCHEM_REFRACTIVITY>
59.09439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-[(4-acetamidophenyl)sulfanyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00024

> <NAME>
4-Hydroxyifosfamide

> <CAS_NUMBER>
50892-10-9

> <UNII>
ARX5AJ985I

$$$$