Mrv0541 02231216142D          

 16 15  0  0  1  0            999 V2000
    9.9513    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    8.2204    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  6  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02497

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CO[P@](O)(=O)OC[C@@H](O)CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1

> <INCHI_KEY>
InChIKey=ZWZWYGMENQVNFU-WHFBIAKZSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
21.600731282966862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
259.045702941

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14NO8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
-2.80

> <JCHEM_LOGP>
-4.308619109424487

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MASS>
259.151

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.213431235520876

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5080083930697206

> <JCHEM_PKA_STRONGEST_BASIC>
9.37658104597518

> <JCHEM_POLAR_SURFACE_AREA>
159.54000000000002

> <JCHEM_REFRACTIVITY>
49.651

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2S)-2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02497

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Alpha-Glycerophosphorylserine

$$$$