HEP
  Mrv0541 02241213432D          

 24 24  0  0  0  0            999 V2000
    0.3676   -0.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1725    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425    1.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725    2.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526   -2.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227   -1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826   -2.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    1.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381    1.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771   -1.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820   -0.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -1.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077    1.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082    2.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    0.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778   -0.2681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976   -1.2035    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.5588    0.1278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  6  0  0  0
  1 23  1  0  0  0  0
  1 24  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 23  2  0  0  0  0
 23 17  1  1  0  0  0
 23 18  1  6  0  0  0
M  END
> <DATABASE_ID>
DB07893

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCCC)(NC(=O)CCC(O)=O)[P@](O)(=O)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22NO6P/c1-2-3-9-14(16-13(17)10-11-15(18)19)23(20,21)22-12-7-5-4-6-8-12/h4-8,14H,2-3,9-11H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t14-/m1/s1

> <INCHI_KEY>
FJQWWGCHPFSERW-CQSZACIVSA-N

> <FORMULA>
C15H22NO6P

> <MOLECULAR_WEIGHT>
343.312

> <EXACT_MASS>
343.118473953

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9988014699389982

> <JCHEM_AVERAGE_POLARIZABILITY>
33.8384526527234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(1R)-1-[hydroxy(phenoxy)phosphoryl]pentyl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.7017364186666675

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.079904292863369

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.514790883966646

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0717456133583663

> <JCHEM_POLAR_SURFACE_AREA>
112.93

> <JCHEM_REFRACTIVITY>
83.51219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07893

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PHENYL[1-(N-SUCCINYLAMINO)PENTYL]PHOSPHONATE

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