29927142
  -OEChem-06111818573D

 27 26  0     0  0  0  0  0  0999 V2000
    1.3085   -0.2973   -0.5096 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605   -0.4397    0.1044 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861   -1.8922   -0.2173 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2932   -0.0984    1.5868 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0484    0.5944   -0.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304    0.8296    0.2373 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.9688   -1.6471   -0.9616 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9692    1.0873   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316    0.1034    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088    1.7090   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6232   -1.3713    0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    1.4224   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461    1.0129   -1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736    2.1133    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342    0.9292    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054   -0.1457    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459    0.2450    1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853    0.3619    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959    1.5336   -1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668    2.7447   -0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2896   -1.9932    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954   -1.7085    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001    2.0854   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    1.6146    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9138   -2.6542   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287   -1.1735   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9253   -1.3424   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  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
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  CHG  4   3  -1   4  -1   6   1   7   1
M  END
> <DATABASE_ID>
DB01143

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JKOQGQFVAUAYPM-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$