JJ3
  Mrv0541 02241213482D          

 27 30  0  0  0  0            999 V2000
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   -2.1365   -1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773   -0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    0.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819    0.2345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7719   -0.4925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5731   -0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337   -1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699   -1.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373   -1.1937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4873   -1.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   -1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    0.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265    1.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611    2.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857    2.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204    3.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757    1.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0919    0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    1.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473    1.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1811   -2.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059    0.7491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -0.0310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832   -1.7195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  2  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  1  0  0  0
  6 25  1  6  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  6  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08020

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC[C@]1([H])[C@@]([H])(OC1=C2C=C(O)C=C1COC)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O4/c1-23-11-13-9-15(22)10-18-16-3-2-4-17(16)19(24-20(13)18)12-5-7-14(21)8-6-12/h5-10,16-17,19,21-22H,2-4,11H2,1H3/t16-,17+,19+/m1/s1

> <INCHI_KEY>
RHQLNMNKTIOREN-AOIWGVFYSA-N

> <FORMULA>
C20H22O4

> <MOLECULAR_WEIGHT>
326.3863

> <EXACT_MASS>
326.151809192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.005860656274644556

> <JCHEM_AVERAGE_POLARIZABILITY>
35.45508329860914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,6S,7R)-7-(4-hydroxyphenyl)-10-(methoxymethyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(9),10,12-trien-12-ol

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.9857526869999997

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.987422253524107

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.313739670537617

> <JCHEM_PKA_STRONGEST_BASIC>
-4.062330080172246

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
92.06249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08020

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-6-(METHOXYMETHYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL

$$$$