1143
  Mrv1718006111818572D          

 12 11  0  0  0  0            999 V2000
    3.5220    0.1910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2215    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  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
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01143

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
JKOQGQFVAUAYPM-UHFFFAOYSA-N

> <FORMULA>
C5H15N2O3PS

> <MOLECULAR_WEIGHT>
214.223

> <EXACT_MASS>
214.054099558

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <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

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-3.7454950484031944

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.831118165040218

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0575241709906233

> <JCHEM_PKA_STRONGEST_BASIC>
10.706079124193476

> <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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01143

> <SECONDARY_ACCESSION_NUMBERS>
APRD00021

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Amifostine

> <SYNONYMS>
Amifostina; Amifostine; Amifostine anhydrous; Amifostinum; Aminopropylaminoethyl thiophosphate; Ethiofos

> <PRODUCTS>
Amifostine; Ethyol; Ethyol - Pws IV 500mg/vial

> <SALTS>
Amifostine trihydrate

$$$$