449244
  -OEChem-10051721193D

 38 38  0     1  0  0  0  0  0999 V2000
   -0.7617    2.1593   -0.1243 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1915    0.6654   -0.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628    3.1101   -1.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489    2.5499    1.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069   -0.3586    1.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9022   -1.8629   -1.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998   -2.5147    0.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1627   -0.7744    0.7841 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.5003   -2.6676   -0.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308    0.4425    0.0151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2773   -1.4866    0.2522 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8697    1.2736    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688    2.2058   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    1.3332   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168    0.3740    0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392    0.1376   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399    0.9102    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -1.1733   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5913   -0.3617    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7115    0.3720    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9817   -1.7115   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9824   -0.9389    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620   -1.6832   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    1.5329    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928    0.2471    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178    1.9462   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223    3.2383   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815    1.0788   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    2.3487   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667    1.0700   -0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596    3.3997   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2817    1.9371    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339   -1.7793   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3761   -0.5542    1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5184    0.2095    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4676    1.0037    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1565   -2.7362   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337   -2.7290   -1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 31  1  0  0  0  0
  5 15  2  0  0  0  0
  6 23  1  0  0  0  0
  6 38  1  0  0  0  0
  7 23  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 10 30  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 23  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
M  CHG  2   8  -1  11   1
M  END
> <DATABASE_ID>
DB08394

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N2O8P/c15-11(13-8-12(16)17)2-1-7-23(20,21)22-10-5-3-9(4-6-10)14(18)19/h3-6H,1-2,7-8H2,(H,13,15)(H,16,17)(H,20,21)

> <INCHI_KEY>
WLNKGRQBMNPVSJ-UHFFFAOYSA-N

> <FORMULA>
C12H15N2O8P

> <MOLECULAR_WEIGHT>
346.2299

> <EXACT_MASS>
346.056601978

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9995329096129109

> <JCHEM_AVERAGE_POLARIZABILITY>
30.434280514910043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
-0.06611671933333299

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6715374484034333

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8024106615430797

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9005634307514014

> <JCHEM_POLAR_SURFACE_AREA>
156.07000000000002

> <JCHEM_REFRACTIVITY>
76.22469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$