445008
  -OEChem-11231911103D

 36 37  0     0  0  0  0  0  0999 V2000
   -1.7024   -3.5868    0.2083 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271   -1.9894    0.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975    3.2102    1.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949   -0.6570    0.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303    1.0186   -1.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041   -3.7399    0.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893   -3.9388   -1.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918   -4.3834    1.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947    0.7027   -0.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584    2.1003   -0.7060 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9751   -0.1071   -0.3155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642    1.0695    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169    0.5217    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    0.2586   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092    2.3953    0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962   -1.1679   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063    2.8580    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894    0.8169   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606    0.2655    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8252    4.2736    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450    0.4589   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3585   -0.3796    1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681    1.0264    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124   -0.5337    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547   -1.4577   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231   -1.3415   -0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153    1.1833   -0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962    0.2356   -1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976    4.9683   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906    4.4733   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    4.4775    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -0.7228    2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718    4.1011    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9129   -0.1691   -0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872   -4.6389   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534   -4.8789   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 33  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5 21  2  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 27  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03097

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(CC1=C(O)C(C)=NC=C1COP(O)(O)=O)C1=CON([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,5,13,15H,3-4H2,1H3,(H,14,16)(H2,17,18,19)

> <INCHI_KEY>
PXWFNGNWQUPGPJ-UHFFFAOYSA-N

> <FORMULA>
C11H14N3O7P

> <MOLECULAR_WEIGHT>
331.2185

> <EXACT_MASS>
331.056936329

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.79880907592178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(5-hydroxy-6-methyl-4-{[(3-oxo-2,3-dihydro-1,2-oxazol-4-yl)amino]methyl}pyridin-3-yl)methoxy]phosphonic acid

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-3.441654356769238

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.058748358585098

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7457048940647906

> <JCHEM_PKA_STRONGEST_BASIC>
6.7636456716401625

> <JCHEM_POLAR_SURFACE_AREA>
150.23999999999998

> <JCHEM_REFRACTIVITY>
74.19330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl)-3-(1,3-dioxoisoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide

> <JCHEM_VEBER_RULE>
0

$$$$