Mrv0541 02231217522D          

 16 15  0  0  1  0            999 V2000
    3.9482    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143    1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    0.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286    1.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768    2.3475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6589    3.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5429    2.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1911    2.5517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9571    2.2455    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    8.6509    1.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2633    3.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7232    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3714    2.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7857    2.6537    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  1  16   1
M  END
> <DATABASE_ID>
DB04731

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)OC[C@H](O)CO[P@](O)(=O)OCC[NH3+]

> <INCHI_IDENTIFIER>
InChI=1S/C7H16NO7P/c1-6(9)13-4-7(10)5-15-16(11,12)14-3-2-8/h7,10H,2-5,8H2,1H3,(H,11,12)/p+1/t7-/m0/s1

> <INCHI_KEY>
CWRILEGKIAOYKP-ZETCQYMHSA-O

> <FORMULA>
C7H17NO7P

> <MOLECULAR_WEIGHT>
258.1861

> <EXACT_MASS>
258.074263415

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0009924383078829813

> <JCHEM_AVERAGE_POLARIZABILITY>
23.63765979846157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-(acetyloxy)-2-hydroxypropoxy](2-azaniumylethoxy)phosphinic acid

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-2.9500670655240135

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655720042447848

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690837558421902

> <JCHEM_PKA_STRONGEST_BASIC>
9.999833387110929

> <JCHEM_POLAR_SURFACE_AREA>
129.93

> <JCHEM_REFRACTIVITY>
64.26540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04731

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-ACETYL-2-LYSO-SN-GLYCERO-3-PHOSPHOETHANOLAMINE

$$$$