19844
  -OEChem-10051721263D

 23 23  0     0  0  0  0  0  0999 V2000
   -2.6296    1.2401   -0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078   -1.4771   -0.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -0.5272    0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    1.6709   -0.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -0.0247   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946    0.3714   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863    0.8553   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346   -0.9925   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -1.3885    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666   -1.8724    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458    0.4798   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909    1.8201    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354   -0.1551    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136    1.9208   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -2.1103    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401   -2.9372    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084    2.4810    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392    2.4123    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5926    1.0439    1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805   -2.4407    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    0.2977   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0285   -1.0604    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    0.5347    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08711

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3

> <INCHI_KEY>
BVWTXUYLKBHMOX-UHFFFAOYSA-N

> <FORMULA>
C9H10O4

> <MOLECULAR_WEIGHT>
182.1733

> <EXACT_MASS>
182.057908808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.009970368108260387

> <JCHEM_AVERAGE_POLARIZABILITY>
18.09491265747998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-hydroxy-3-methoxybenzoate

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.5154861926666663

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.99693700044588

> <JCHEM_PKA_STRONGEST_BASIC>
-4.896925778812261

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
46.5274

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$