1757
  -OEChem-10051721033D

 37 38  0     0  0  0  0  0  0999 V2000
   -5.6633    1.1687    0.2781 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6614    1.1693   -0.2781 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488    0.6598   -0.8763 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    0.6599    0.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7971    2.2462    1.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7012    2.0998   -0.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951    2.2470   -1.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993    2.1003    0.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3105    0.0822    1.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    0.0831   -1.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -2.4160   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293   -1.6032   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479   -1.5898    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802   -1.2230   -1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786   -1.2233    1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276   -1.2232    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -1.2228   -0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293   -0.4624   -1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276   -0.4628    1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768   -0.4627    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751   -0.4623   -0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277   -0.0825   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -0.0824    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -3.0944    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651   -3.0942   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679   -1.5126   -2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639   -1.5151    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -1.5125    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603   -1.5138   -1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977   -0.1690   -2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958   -0.1697    2.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7635   -0.1877    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617   -0.1870   -1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1916    2.6501    1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4884    2.4558   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1895    2.6511   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4865    2.4563    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 28  1  0  0  0  0
 17 21  2  0  0  0  0
 17 29  1  0  0  0  0
 18 22  2  0  0  0  0
 18 30  1  0  0  0  0
 19 23  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07480

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OP(O)(=O)OC1=CC=C(CC2=CC=C(OP(O)(O)=O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14O8P2/c14-22(15,16)20-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)21-23(17,18)19/h1-8H,9H2,(H2,14,15,16)(H2,17,18,19)

> <INCHI_KEY>
LGSCVLKUKMBYNC-UHFFFAOYSA-N

> <FORMULA>
C13H14O8P2

> <MOLECULAR_WEIGHT>
360.193

> <EXACT_MASS>
360.016390448

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.519023787669273

> <JCHEM_AVERAGE_POLARIZABILITY>
30.5650571813583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-{[4-(phosphonooxy)phenyl]methyl}phenoxy)phosphonic acid

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
2.1501789083333334

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.09309338908349

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4910427640298143

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
81.5028

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$