Mrv0541 06181311552D          
 
 15 15  0  0  0  0            999 V2000
   14.0830   -9.7644    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.0796   -8.9385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8057  -10.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3708  -10.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3674   -9.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7851   -8.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3639   -8.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8091  -10.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3777  -11.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5007   -8.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6585   -8.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0968  -11.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5180  -11.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2096   -8.5119    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9428   -8.5463    0.0000 Cl  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
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01076

> <DATABASE_NAME>
drugbank

> <SMILES>
ClCCN(CCCl)P1(=O)NC(=O)CCO1

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

> <INCHI_KEY>
VBMZHOCORXMDJU-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>
-0.00012242267626298185

> <JCHEM_AVERAGE_POLARIZABILITY>
23.82785025024495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-0.08861310999999968

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.912084951630346

> <JCHEM_PKA_STRONGEST_BASIC>
-9.380637574187565

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
58.391200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01076

> <NAME>
4-Ketocyclophosphamide

> <UNII>
N9DU5QVF19

$$$$