SDN
  Mrv0541 02241214102D          

 22 24  0  0  0  0            999 V2000
    2.0309   -1.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309   -0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020   -0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020   -1.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270   -0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414   -0.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270   -1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454   -0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454    0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164    0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020    0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270    0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414    0.3957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2559    0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559    1.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    2.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414    2.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414    0.9797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
 10  2  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  3  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  6  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  8  1  0  0  0  0
 17 18  1  6  0  0  0
 17 22  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08541

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC(O)=O)CC2=CC3=C(C(O)=CC=C3)C(=O)C2=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/t11-/m0/s1

> <INCHI_KEY>
HHXSOTFPYPQSBU-NSHDSACASA-N

> <FORMULA>
C16H14O5

> <MOLECULAR_WEIGHT>
286.2794

> <EXACT_MASS>
286.084123558

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0215202667510122

> <JCHEM_AVERAGE_POLARIZABILITY>
29.260978305015914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3S)-9-hydroxy-1-methyl-10-oxo-3H,4H,10H-naphtho[2,3-c]pyran-3-yl]acetic acid

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.9389911376666669

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.646654301444853

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.734716018894125

> <JCHEM_PKA_STRONGEST_BASIC>
-4.827788433708395

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
77.35470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08541

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid

$$$$