Mrv1572004121620552D          

 38 41  0  0  0  0            999 V2000
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    0.7554    0.3133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1836   -1.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457    0.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8977   -0.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    1.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977   -2.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694    0.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885    0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266   -0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408   -1.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603   -1.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118   -1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118   -1.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4743   -2.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    1.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598    1.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885   -0.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315    1.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739    1.1586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3260   -2.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1885   -0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6167    0.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163    1.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4743   -1.5666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  9  1  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  2  1  0  0  0  0
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  2 13  1  6  0  0  0
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  1 28  1  1  0  0  0
  9 29  1  1  0  0  0
 30 14  1  0  0  0  0
  3 31  1  1  0  0  0
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  6 36  1  6  0  0  0
  5 37  1  6  0  0  0
  4 38  1  1  0  0  0
 15 16  1  0  0  0  0
  6  4  1  0  0  0  0
 20  7  1  0  0  0  0
 19 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01130

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <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/t18-,19-,20-,23+,25-,26-,27-/m0/s1

> <INCHI_KEY>
FNPXMHRZILFCKX-KAJVQRHHSA-N

> <FORMULA>
C27H36O8

> <MOLECULAR_WEIGHT>
488.577

> <EXACT_MASS>
488.241018119

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
52.4316245824717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2R,10S,11S,14R,15S,17S)-14-[(ethoxycarbonyl)oxy]-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.8318756826666673

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.838618856593936

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.829222173305045

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8513633014644526

> <JCHEM_POLAR_SURFACE_AREA>
116.20000000000002

> <JCHEM_REFRACTIVITY>
127.79539999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
batmen

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01130

> <SECONDARY_ACCESSION_NUMBERS>
APRD01197

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Prednicarbate

> <SYNONYMS>
Prednicarbate; Prednicarbato

> <PRODUCTS>
Dermatop; Dermatop Emollient Cream; Dermatop Ointment; Prednicarbate

$$$$