8556
  -OEChem-09011819383D

 33 34  0     0  0  0  0  0  0999 V2000
   -3.6026    1.0142   -0.3850 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591    0.7673   -0.2607 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079    0.6717    0.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256   -0.3835   -0.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970   -0.3803   -1.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9715    1.1372    0.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    1.3044    1.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3231   -0.0873   -0.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    2.2114   -1.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547    1.8205   -1.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880   -0.9533    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783   -1.2280    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    0.3748    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675    1.4170    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977   -0.1667    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.1468    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072   -2.0146    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -2.5559   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961    2.8306    0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854   -3.3279    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582   -3.5981   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607    1.9866    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584   -1.8524    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274   -2.8013   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427    2.8985    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    3.4204    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724    3.2948   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -4.1408    0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861   -4.6210   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3864   -0.4011   -1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7863    1.4436    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6457    2.0593    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648    0.3901   -0.5876 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 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14650

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(OP(O)(O)=O)C2=CC=CC=C2C(OP(O)(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O8P2/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17/h2-6H,1H3,(H2,12,13,14)(H2,15,16,17)

> <INCHI_KEY>
JTNHOVZOOVVGHI-UHFFFAOYSA-N

> <FORMULA>
C11H12O8P2

> <MOLECULAR_WEIGHT>
334.1557

> <EXACT_MASS>
334.000740384

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
27.4286635250309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[3-methyl-4-(phosphonooxy)naphthalen-1-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
1.5612830273333334

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.075618569922639

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4713832235792101

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
73.257

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-methyl-4-(phosphonooxy)naphthalen-1-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$