1130
  Mrv0541 02231215162D          

 35 38  0  0  1  0            999 V2000
    6.6263    0.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0374    1.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0050   -0.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1872    2.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5843    2.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1519   -1.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -1.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   -1.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614   -0.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -2.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7006    0.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -0.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843   -0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -1.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7993    1.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4888   -0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3094   -0.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900    2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7932   -1.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 30  1  0  0  0  0
  2 16  1  0  0  0  0
  3 23  2  0  0  0  0
  4 27  1  0  0  0  0
  4 31  1  0  0  0  0
  5 30  1  0  0  0  0
  5 32  1  0  0  0  0
  6 29  2  0  0  0  0
  7 30  2  0  0  0  0
  8 31  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01130

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)OC1(CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C)C(=O)COC(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3

> <INCHI_KEY>
InChIKey=FNPXMHRZILFCKX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
51.38809259214294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
488.241018128

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H36O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{14-[(ethoxycarbonyl)oxy]-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}-2-oxoethyl propanoate

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.8318756826666673

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MASS>
488.5699

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.838618856593936

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.820138649751847

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8513633014644526

> <JCHEM_POLAR_SURFACE_AREA>
116.19999999999999

> <JCHEM_REFRACTIVITY>
127.79539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{14-[(ethoxycarbonyl)oxy]-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}-2-oxoethyl propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01130

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Prednicarbate

$$$$