Mrv2304 04242420432D          

 19 18  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -1.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04106

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOP(=O)(OCC)C(C)NC(=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>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5324304852379307e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
28.719415489846057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl (1-{[N-(2-chloroethyl)-N'-oxohydrazinecarbonyl]amino}ethyl)phosphonate

> <JCHEM_LOGP>
1.2813361289999992

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.814619217012673

> <JCHEM_PKA_STRONGEST_BASIC>
-5.374898733535609

> <JCHEM_POLAR_SURFACE_AREA>
97.29999999999998

> <JCHEM_REFRACTIVITY>
71.4238

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
fotemustine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04106

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03300

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fotemustine

> <SYNONYMS>
(+-)-Diethyl (1-(3-(2-chloroethyl)-3-nitrosoureido)ethyl)phosphonate; (±)-DIETHYL (1-(3-(2-CHLOROETHYL)-3-NITROSOUREIDO)ETHYL)PHOSPHONATE; Diethyl-1-(3-(2-chloroethyl)-3-nitrosoureido)ethylphosphonate; Fotemustina; Fotemustine; Fotemustinum; Mustoforan; PHOSPHONIC ACID, (1-((((2-CHLOROETHYL)NITROSOAMINO)CARBONYL)AMINO)ETHYL)-, DIETHYL ESTER; PHOSPHONIC ACID, P-(1-((((2-CHLOROETHYL)NITROSOAMINO)CARBONYL)AMINO)ETHYL)-, DIETHYL ESTER

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