123964
  -OEChem-10051723333D

 35 37  0     0  0  0  0  0  0999 V2000
   -0.0429    0.5668    0.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489   -3.2981   -0.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498    3.3977   -0.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372    1.6356   -1.5911 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729    0.2358    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -1.0588   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829   -0.4323    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809   -1.7681    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    1.2805    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090   -0.0541    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -2.1435   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537    1.0267    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720   -1.3179   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900   -0.2700   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940   -2.7294   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    1.3676    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240   -1.0103    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355    2.6737    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168   -2.3454    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    2.1269    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616    2.1166   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299   -2.3211   -0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439   -0.4818   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740   -3.7734   -0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697    1.8828    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634    1.4063    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -0.7295    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548    2.8042    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973    2.9478    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911    3.3919   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094   -3.0873    0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754    2.6776    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858    1.7400    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349    2.8172   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226    3.8767   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 11  2  0  0  0  0
  3 21  1  0  0  0  0
  3 35  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 21  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06235

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(C)C2=C(C=C1)C(=O)C1=CC=CC(CC(O)=O)=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)

> <INCHI_KEY>
XGOYIMQSIKSOBS-UHFFFAOYSA-N

> <FORMULA>
C17H14O4

> <MOLECULAR_WEIGHT>
282.2907

> <EXACT_MASS>
282.089208936

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996022559182692

> <JCHEM_AVERAGE_POLARIZABILITY>
29.370948823622435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.624231288333333

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.599776543956872

> <JCHEM_PKA_STRONGEST_BASIC>
-3.759474605945398

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
78.20629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$