SDT
  Mrv0541 02241214102D          

 25 27  0  0  0  0            999 V2000
   -1.7851    2.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301    1.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151    1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301    0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455    0.9015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7455    1.7265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8317    2.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310    2.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    1.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310    0.4890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6834    0.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    0.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979   -1.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124   -1.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979   -2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124   -3.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -3.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -1.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065    0.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367    0.1970    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  1  0  0  0
 10 25  1  6  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 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
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08542

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CCC(=O)[C@@]2([H])CCC1=C(O)C(O)=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1

> <INCHI_KEY>
YUHVBHDSVLKFNI-NJSLBKSFSA-N

> <FORMULA>
C19H24O4

> <MOLECULAR_WEIGHT>
316.3915

> <EXACT_MASS>
316.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0036585325061300874

> <JCHEM_AVERAGE_POLARIZABILITY>
34.683017570352064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,4S,7aS)-4-[2-(2,3-dihydroxy-6-methylphenyl)ethyl]-7a-methyl-octahydro-1H-indene-1,5-dione

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
4.148057305333333

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.926163809392603

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.435304380059643

> <JCHEM_PKA_STRONGEST_BASIC>
-6.250619568402097

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
88.1862

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08542

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,4-dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-dione

$$$$