Mrv0541 06181312132D          
 
 16 15  0  0  0  0            999 V2000
   14.9919  -10.5134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9953  -11.3401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.2788  -10.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2857  -11.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7222  -11.7397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2788  -10.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5657  -10.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2994  -12.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8562  -10.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.0194  -12.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4119  -11.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1369  -11.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8570  -11.2844    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.0304  -13.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7505  -14.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3240  -14.2174    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
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01103

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCOP(=O)(NCCCl)NCCCl

> <INCHI_IDENTIFIER>
InChI=1S/C7H15Cl2N2O4P/c8-2-4-10-16(14,11-5-3-9)15-6-1-7(12)13/h1-6H2,(H,12,13)(H2,10,11,14)

> <INCHI_KEY>
DNDBVHDNSYHKLI-UHFFFAOYSA-N

> <FORMULA>
C7H15Cl2N2O4P

> <MOLECULAR_WEIGHT>
293.085

> <EXACT_MASS>
292.014648904

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9968984040751018

> <JCHEM_AVERAGE_POLARIZABILITY>
26.099741096054238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({bis[(2-chloroethyl)amino]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-0.3005671299999998

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.290537218650538

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.492941511178268

> <JCHEM_POLAR_SURFACE_AREA>
87.66

> <JCHEM_REFRACTIVITY>
61.46900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01103

> <NAME>
Carboxylifosfamide

> <UNII>
FT23DMV6R4

$$$$