NCZ
  Mrv0541 02241213582D          

 27 29  0  0  0  0            999 V2000
   -0.8834    0.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1689    0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1689    1.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455    2.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    1.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455    0.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455   -0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1689   -0.6925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600   -0.6925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600   -1.5175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9274   -2.0024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6725   -2.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475   -2.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926   -2.0024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1921   -1.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121   -1.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745    0.5450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834    2.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979    1.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979    0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123    0.5450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123   -0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834    3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803   -1.2524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   -1.4257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5012   -1.4257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  2  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
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  6  0  0  0
 12 13  1  0  0  0  0
 12 17  1  6  0  0  0
 12 26  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 27  1  1  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08261

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)C=C[C@@]([H])(O)[C@]1([H])OC(=O)C1=C(O)C=CC2=C(C)C=C(OC)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O6/c1-9-7-10(23-2)8-12-11(9)3-4-13(19)16(12)18(22)24-17-14(20)5-6-15(17)21/h3-8,14-15,17,19-21H,1-2H3/t14-,15+,17+

> <INCHI_KEY>
XILHLKXLRFUQFI-QLPKVWCKSA-N

> <FORMULA>
C18H18O6

> <MOLECULAR_WEIGHT>
330.3319

> <EXACT_MASS>
330.110338308

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003129925944004158

> <JCHEM_AVERAGE_POLARIZABILITY>
33.733231914026916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,5S)-2,5-dihydroxycyclopent-3-en-1-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.823172254666666

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.400040900824914

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.503170507102535

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3669722527547736

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
87.9636

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08261

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-hydroxy-7-methoxy-5-methyl-naphthalene-1-carboxylic acid meso-2,5-dihydroxy-cyclopent-3-enyl ester

$$$$