Mrv1652306031608552D          

 19 18  0  0  0  0            999 V2000
   -2.7770   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.9520    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -2.1730    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  4  0  0  0
 11  9  2  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  2  0  0  0  0
 17  4  1  0  0  0  0
 18  5  1  0  0  0  0
 19  8  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045192

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOP(=O)(OCC)C(C)N=C(O)N(CCCl)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H19ClN3O5P/c1-4-17-19(16,18-5-2)8(3)11-9(14)13(12-15)7-6-10/h8H,4-7H2,1-3H3,(H,11,14)

> <INCHI_KEY>
YAKWPXVTIGTRJH-UHFFFAOYSA-N

> <FORMULA>
C9H19ClN3O5P

> <MOLECULAR_WEIGHT>
315.69

> <EXACT_MASS>
315.0750854

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
28.936020652008274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl {1-[N-(2-chloroethyl)-N-nitroso-(C-hydroxycarbonimidoyl)amino]ethyl}phosphonate

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
2.1924731166666653

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.41405151949485

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1989167553901376

> <JCHEM_POLAR_SURFACE_AREA>
100.78999999999999

> <JCHEM_REFRACTIVITY>
71.94549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
muphoran

> <JCHEM_VEBER_RULE>
0

> <NAME>
fotemustine

> <CAS>
92118-27-9

$$$$