Structure #1
  Mrv0541 02241207002D          

 15 14  0  0  0  0            999 V2000
    2.2850    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617    0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184   -0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -0.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345    1.3089    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752   -1.8616    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869    1.3172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896    0.3182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578   -0.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094   -0.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112    0.5163    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01123

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H17Cl2N2O3P/c8-2-4-11(5-3-9)15(10,13)14-7-1-6-12/h12H,1-7H2,(H2,10,13)

> <INCHI_KEY>
BZGFIGVSVQRQBJ-UHFFFAOYSA-N

> <FORMULA>
C7H17Cl2N2O3P

> <MOLECULAR_WEIGHT>
279.101

> <EXACT_MASS>
278.035384346

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.611680162797269e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
25.7825774999923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({amino[bis(2-chloroethyl)amino]phosphoryl}oxy)propan-1-ol

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
-0.645705447666667

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.012860986064407

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.15282786756496

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4059934789081536

> <JCHEM_POLAR_SURFACE_AREA>
75.79

> <JCHEM_REFRACTIVITY>
61.8427

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01123

> <NAME>
Alcophosphamide

> <UNII>
X3CP3B98PL

$$$$