NIU
  Mrv0541 02241213592D          

 23 25  0  0  0  0            999 V2000
   -0.6139   -0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139   -1.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284   -1.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005   -1.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -1.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005   -0.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    0.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284    0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429    1.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429    1.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139    1.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139    1.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284   -0.0779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0429   -0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574   -0.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600   -1.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223   -0.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600    0.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227    0.2140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  1 15  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  6  0  0  0
 15 23  1  6  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08274

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CC)(C1=CC=CC=C1)C1=C(O)C2=C(CCCCC2)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O3/c1-2-14(13-9-5-3-6-10-13)17-18(20)15-11-7-4-8-12-16(15)22-19(17)21/h3,5-6,9-10,14,20H,2,4,7-8,11-12H2,1H3/t14-/m0/s1

> <INCHI_KEY>
YKJXQZGJGDTEOC-AWEZNQCLSA-N

> <FORMULA>
C19H22O3

> <MOLECULAR_WEIGHT>
298.3762

> <EXACT_MASS>
298.15689457

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.21670332347053167

> <JCHEM_AVERAGE_POLARIZABILITY>
33.23441700779574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-[(1S)-1-phenylpropyl]-2H,5H,6H,7H,8H,9H-cyclohepta[b]pyran-2-one

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
4.445887631999999

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.558060711944401

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0539042445980815

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
88.21540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08274

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6,7,8,9-TETRAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOHEPTA[B]PYRAN-2-ONE

$$$$