Mrv0541 06181312132D          
 
 15 15  0  0  0  0            999 V2000
   14.9325  -11.3113    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.9360  -10.4323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6119  -11.7070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2496  -11.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1726  -10.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6119  -12.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2496  -12.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9325  -12.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3278  -11.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0555  -11.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7831  -11.2685    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.2299  -10.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5097  -10.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7895  -10.0253    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.3255  -12.9088    0.0000 O   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
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01077

> <DATABASE_NAME>
drugbank

> <SMILES>
ClCCNP1(=O)OCCC(=O)N1CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C7H13Cl2N2O3P/c8-2-4-10-15(13)11(5-3-9)7(12)1-6-14-15/h1-6H2,(H,10,13)

> <INCHI_KEY>
PEZLCTIXHCOEOG-UHFFFAOYSA-N

> <FORMULA>
C7H13Cl2N2O3P

> <MOLECULAR_WEIGHT>
275.069

> <EXACT_MASS>
274.004084218

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.799830321604524e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
24.195027909257185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-chloroethyl)-2-[(2-chloroethyl)amino]-1,3,2lambda5-oxazaphosphinane-2,4-dione

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.08861310999999968

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.167501951108832

> <JCHEM_PKA_STRONGEST_BASIC>
-9.148204825401896

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
58.39120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01077

> <NAME>
4-Ketoifosfamide

> <UNII>
PQS241MB7I

$$$$