Mrv1572004031618092D          

 15 11  0  0  0  0            999 V2000
   -1.7861   -2.8243    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -3.2368    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -3.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -2.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   -3.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -3.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -3.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -2.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001833

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.NCCCNCCSP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H15N2O3PS.3H2O/c6-2-1-3-7-4-5-12-11(8,9)10;;;/h7H,1-6H2,(H2,8,9,10);3*1H2

> <INCHI_KEY>
TXQPXJKRNHJWAX-UHFFFAOYSA-N

> <FORMULA>
C5H21N2O6PS

> <MOLECULAR_WEIGHT>
268.26

> <EXACT_MASS>
268.085794576

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
21.01358381152904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({2-[(3-aminopropyl)amino]ethyl}sulfanyl)phosphonic acid trihydrate

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-3.7403424891548496

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.834415344109136

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0575242298193137

> <JCHEM_PKA_STRONGEST_BASIC>
11.006041749662637

> <JCHEM_POLAR_SURFACE_AREA>
95.58

> <JCHEM_REFRACTIVITY>
51.28310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amifostine trihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001833

> <NAME>
Amifostine trihydrate

> <DRUG_DRUGBANK_ID>
DB01143

> <DRUG_NAME>
Amifostine

> <CAS_NUMBER>
112901-68-5

> <UNII>
M487QF2F4V

$$$$