CA2
  Mrv0541 02231217492D          

 25 26  0  0  0  0            999 V2000
   -2.8760   -0.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938   -0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1241   -1.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814   -0.9524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0635   -1.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814   -0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    0.2851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3524   -0.1274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3620    0.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524   -0.9524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3620   -1.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669   -1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524    1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    1.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054    1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199    0.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054   -0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910    0.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726    0.5770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524    0.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533   -0.6605    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
  4  2  1  6  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  6  0  0  0
  7 23  1  1  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 24  1  6  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 25  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04656

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O)C[C@@](O)(C[C@]([H])(CCCOC2=CC=CC=C2)[C@@]1([H])O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O6/c17-13-10-16(21,15(19)20)9-11(14(13)18)5-4-8-22-12-6-2-1-3-7-12/h1-3,6-7,11,13-14,17-18,21H,4-5,8-10H2,(H,19,20)/t11-,13+,14+,16-/m0/s1

> <INCHI_KEY>
SCUFESRLGCQXRX-DCDXPUDHSA-N

> <FORMULA>
C16H22O6

> <MOLECULAR_WEIGHT>
310.3423

> <EXACT_MASS>
310.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996777748457122

> <JCHEM_AVERAGE_POLARIZABILITY>
31.833242595012354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.6039909389999993

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.459912669331281

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.508882953267972

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1986380967728096

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
78.24950000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04656

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)-CYCLOHEXANE-1-CARBOXYLIC A CID

$$$$