Mrv1652306031609322D          

 17 17  0  0  0  0            999 V2000
    5.3592   -2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2057    0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842    1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6414   -1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842    0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468   -2.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4879    0.9450    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8697    1.5830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    1.5830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1111   -0.7488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986   -0.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862   -0.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -1.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986   -0.8920    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12902

> <DATABASE_NAME>
drugbank

> <SMILES>
ClCCN(CCCl)P1(=O)OCCCN1CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C9H18Cl3N2O2P/c10-2-6-13-5-1-9-16-17(13,15)14(7-3-11)8-4-12/h1-9H2

> <INCHI_KEY>
UMKFEPPTGMDVMI-UHFFFAOYSA-N

> <FORMULA>
C9H18Cl3N2O2P

> <MOLECULAR_WEIGHT>
323.58

> <EXACT_MASS>
322.0171479

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
29.81477967690501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[bis(2-chloroethyl)amino]-3-(2-chloroethyl)-1,3,2lambda5-oxazaphosphinan-2-one

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
0.9847135963333332

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.15039857936284384

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
72.71809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[bis(2-chloroethyl)amino]-3-(2-chloroethyl)-1,3,2lambda5-oxazaphosphinan-2-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12902

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Trofosfamide

> <SYNONYMS>
Trofosfamide

$$$$