Mrv0541 06181312132D          
 
 15 14  0  0  0  0            999 V2000
   14.9906  -10.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9941  -11.3392    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.2776  -10.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2845  -11.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7208  -11.7387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2776  -10.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5646  -10.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2982  -12.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8551  -10.0992    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.0181  -12.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4105  -11.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1355  -11.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8555  -11.2834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.0290  -13.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7491  -14.1982    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01102

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
JOAQXFLTMDRBOD-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>
-3.975482014679256e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
26.132558630724176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-0.645705447666667

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.941097817477216

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.408910700220193

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4059934787039836

> <JCHEM_POLAR_SURFACE_AREA>
70.59

> <JCHEM_REFRACTIVITY>
61.84270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01102

> <NAME>
Alcoifosfamide

$$$$