NTH
  Mrv0541 02241214002D          

 32 35  0  0  0  0            999 V2000
   -0.2020    2.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569    2.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    3.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    3.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159    2.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130    1.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581    0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511    0.1798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4991    0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7540    1.5775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3079    0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628   -0.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108   -0.7764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7962   -0.6049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2087   -1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -1.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   -1.5969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8115   -2.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -0.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549   -1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404   -2.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694   -2.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839   -1.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694   -2.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418   -0.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    1.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758    1.6587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769   -0.5438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868   -1.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  6  0  0  0
 11 30  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 15 31  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 32  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08308

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4([H])[C@@]3([H])CC[C@]12C)OC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,15-19H,2-11H2,1H3,(H,24,25)/t15-,16+,17+,18-,19+,22-/m0/s1

> <INCHI_KEY>
IRQUJNVGEAJGSD-KIEDKLRZSA-N

> <FORMULA>
C22H30O5

> <MOLECULAR_WEIGHT>
374.4706

> <EXACT_MASS>
374.20932407

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9979602279334766

> <JCHEM_AVERAGE_POLARIZABILITY>
41.69663479867624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(1R,3aS,3bR,9aR,9bS,11aS)-11a-methyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]oxy}-4-oxobutanoic acid

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.331364335

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.251404295269666

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3104684077398465

> <JCHEM_PKA_STRONGEST_BASIC>
-4.726066847480065

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
99.99949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08308

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SUCCINIC ACID MONO-(13-METHYL-3-OXO-2,3,6,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL) ESTER

$$$$