WST
  Mrv0541 02241214172D          

 24 27  0  0  0  0            999 V2000
    0.9841   -1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -1.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287   -2.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433   -1.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -1.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -0.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   -0.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395    0.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149    0.3087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2751   -0.4183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1595   -1.1196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3731   -1.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763   -0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703    1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643    2.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    2.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235    3.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789    1.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1443    0.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909    0.8233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329    0.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -1.6453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  6  0  0  0
  9 22  1  1  0  0  0
 10 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  1  0  0  0
 11 12  1  0  0  0  0
 11 24  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 21  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08737

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC[C@]1([H])[C@@]([H])(OC1=CC=CC(O)=C21)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O3/c19-12-9-7-11(8-10-12)18-14-4-1-3-13(14)17-15(20)5-2-6-16(17)21-18/h2,5-10,13-14,18-20H,1,3-4H2/t13-,14+,18+/m1/s1

> <INCHI_KEY>
FSYFYSFYUHBIHE-GLJUWKHASA-N

> <FORMULA>
C18H18O3

> <MOLECULAR_WEIGHT>
282.3337

> <EXACT_MASS>
282.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.005482131801510359

> <JCHEM_AVERAGE_POLARIZABILITY>
30.04271898517542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,6S,7R)-7-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-13-ol

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
4.109975950666666

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.09203598737732

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.352741527635903

> <JCHEM_PKA_STRONGEST_BASIC>
-4.89133676527958

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
80.4954

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08737

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-9-OL

$$$$