1134
  Mrv0541 02231215162D          

 30 33  0  0  1  0            999 V2000
    6.5853    1.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998    1.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5581    0.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994   -1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994   -0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -1.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -1.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614   -0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -2.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994    0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -3.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -1.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260   -1.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -1.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -3.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -2.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9436    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0071    1.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2634    2.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    2.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0476    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5197    3.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 24  2  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 19 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01134

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)C(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3

> <INCHI_KEY>
InChIKey=VVOIQBFMTVCINR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
48.32111171867857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
414.277009704

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H38O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl}-2-oxoethyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
5.572018192333333

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MASS>
414.5775

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.09312025341401

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.186235291232776

> <JCHEM_PKA_STRONGEST_BASIC>
-4.814977414262309

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
117.26139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl}-2-oxoethyl 2,2-dimethylpropanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01134

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Desoxycorticosterone Pivalate

$$$$