AKV
  Mrv0541 02231217482D          

 32 34  0  0  0  0            999 V2000
    0.6533   -1.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612   -1.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612   -0.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533   -0.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678   -0.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756   -1.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612   -3.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4901   -3.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046   -1.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4901   -1.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4901   -0.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046   -0.1738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756   -0.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    0.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612    1.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612    1.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    2.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4901    1.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046    2.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    3.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533    0.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678    1.0637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3678    1.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823    0.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    1.0637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7967    1.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112    0.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112   -0.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8621    1.3557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910    1.3557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4 23  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  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
 13 15  1  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
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 24 31  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 27 32  1  6  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04624

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(CC)C[C@@]([H])(O)C1=C(O)C2=C(C=C1CC(=O)OC)C(=O)C1=CC=CC(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,11,15,23-25,28H,3,8-9H2,1-2H3/t11-,15+/m0/s1

> <INCHI_KEY>
SIHNJMGWRHPFAZ-XHDPSFHLSA-N

> <FORMULA>
C22H22O8

> <MOLECULAR_WEIGHT>
414.4053

> <EXACT_MASS>
414.13146768

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.10967074736356736

> <JCHEM_AVERAGE_POLARIZABILITY>
42.56958497627748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-{3-[(1R,3S)-1,3-dihydroxypentyl]-4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl}acetate

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.996590226

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.696088460120041

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.005147815457624

> <JCHEM_PKA_STRONGEST_BASIC>
-2.722274581465534

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
107.77609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04624

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
DERIVATIVE OF AKLANONIC ACID METHYL ESTER (AAME)

$$$$