1181
  Mrv1652305271900162D          

 14 14  0  0  1  0            999 V2000
    1.6500    0.6040    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6040    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -0.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3513

> <DATABASE_NAME>
t3db

> <SMILES>
ClCCNP1(=O)OCCCN1CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)

> <INCHI_KEY>
HOMGKSMUEGBAAB-UHFFFAOYSA-N

> <FORMULA>
C7H15Cl2N2O2P

> <MOLECULAR_WEIGHT>
261.086

> <EXACT_MASS>
260.02481966

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.943197490268794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.09654768666666613

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.588063611240123

> <JCHEM_PKA_STRONGEST_BASIC>
-0.0303482447921688

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
58.47810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3513

> <NAME>
Ifosfamide

> <CAS>
3778-73-2

> <SYNONYMS>
3-(2-Chloroethyl)-2-((2-chloroethyl)amino)tetrahydro-2H-1,3,2-oxazaphosphorine 2-oxide; Asta Z 4942; Celofos; Cuantil; Holoxan; I-Phosphamide; Ifex; Ifosfamid; Ifosfamida; Ifosfamide Sterile; Ifosfamidum; Ifosphamide; Ifsofamide; Iphosphamid; Iphosphamide; Isofosfamide; Isophosphamide; Isosfamide; Mitoxana

> <TYPES>
Organic Compound; Organochloride; Amide; Ester; Drug; Antineoplastic Agent; Immunosuppressive Agent; Metabolite; Antineoplastic Agent, Alkylating; Synthetic Compound

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