Mrv1718001051815252D          

 11 10  0  0  0  0            999 V2000
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05668

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(=O)(NCCCl)NCCCl

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

> <INCHI_KEY>
BKCJZNIZRWYHBN-UHFFFAOYSA-N

> <FORMULA>
C4H11Cl2N2O2P

> <MOLECULAR_WEIGHT>
221.022

> <EXACT_MASS>
219.993519532

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
18.999771853932362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-0.3935238973333333

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.63982239610641

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.426721130672777

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5442985346386767

> <JCHEM_POLAR_SURFACE_AREA>
61.36

> <JCHEM_REFRACTIVITY>
46.20270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
IPAM

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05668

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Palifosfamide

> <SYNONYMS>
Ifosfamide mustard; Ifosforamide mustard; Isophosphamide mustard; Isophosphoramide mustard; Palifosfamide

$$$$