PDE
  Mrv0541 02241214032D          

 25 25  0  0  0  0            999 V2000
   -1.3760    0.0968    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1421    0.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698    0.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -0.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099   -0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383    0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526    0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187    0.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347    1.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669    0.7092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7490    1.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812    0.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508   -0.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563    0.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0867   -1.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   -1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7349   -1.6383    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.6171   -2.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5010   -1.3321    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3247    0.9259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  1  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 11 25  1  6  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  CHG  2  22   1  24  -1
M  END
> <DATABASE_ID>
DB08411

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)/t9-/m0/s1

> <INCHI_KEY>
KBXXIYHMPQZHCH-VIFPVBQESA-N

> <FORMULA>
C13H17N2O8P

> <MOLECULAR_WEIGHT>
360.2564

> <EXACT_MASS>
360.072252042

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9994830026563282

> <JCHEM_AVERAGE_POLARIZABILITY>
32.1178573336125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanamido}propanoic acid

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.45837908433333385

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.715353103228107

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8033019084421569

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7620717334515175

> <JCHEM_POLAR_SURFACE_AREA>
156.07

> <JCHEM_REFRACTIVITY>
80.7186

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08411

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine

> <SYNONYMS>
N-[4-(4-nitrophenylphospho)butyryl]-L-alanine; p-nitrophenyl phosphonobutanoyl L-alanine

$$$$