S5H
  Mrv0541 02241214082D          

 36 39  0  0  0  0            999 V2000
    0.1207   -1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352   -1.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -1.1614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2641   -1.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352    0.0761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8352    0.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1207    1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    0.9011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5938    0.0761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1207   -0.3364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3083   -0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227    0.9011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3083    1.3136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4798    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003    2.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358    1.4532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7764    0.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938   -0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428    1.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9948    1.8947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977    0.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786   -1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786   -0.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930   -1.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075   -1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220   -1.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8365   -1.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220   -2.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -1.7453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409    0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    1.4851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935   -0.4726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8358    1.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869    0.8891    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  1  1  0  0  0
  3  5  1  0  0  0  0
  3 31  1  6  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  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 33  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  6  0  0  0
 11 20  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 19  1  1  0  0  0
 15 16  1  0  0  0  0
 15 35  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  1  0  0  0
 18 36  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08510

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/t16-,17-,18-,19+,20-,21-,24-,25+/m0/s1

> <INCHI_KEY>
UVTGFMKBPVLATL-DSOJQRAMSA-N

> <FORMULA>
C25H38O5

> <MOLECULAR_WEIGHT>
418.5662

> <EXACT_MASS>
418.271924326

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9987111779009354

> <JCHEM_AVERAGE_POLARIZABILITY>
48.08390307284533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(1S,3aS,3bR,5aS,7S,9aS,9bS,11aS)-1-acetyl-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-oxobutanoic acid

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.252926091333333

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.403041090768617

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.110753063667055

> <JCHEM_PKA_STRONGEST_BASIC>
-6.87412379601942

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
112.95149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08510

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-ALPHA-PREGNANE-3-BETA-OL-HEMISUCCINATE

$$$$