Mrv1652306031607032D          

 31 34  0  0  1  0            999 V2000
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1695    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9323    3.5603    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    1.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    0.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    0.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    1.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -0.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19  1  1  1  0  0  0
 19  5  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20  2  1  1  0  0  0
 20  9  1  0  0  0  0
 20 13  1  0  0  0  0
 21  6  1  0  0  0  0
 21 17  1  1  0  0  0
 21 20  1  0  0  0  0
 22 15  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  2  0  0  0  0
 16 25  1  1  0  0  0
 26 17  2  0  0  0  0
 21 27  1  6  0  0  0
 12 28  1  1  0  0  0
 13 29  1  6  0  0  0
 16 30  1  6  0  0  0
 18 31  1  6  0  0  0
M  END
> <DATABASE_ID>
DB13843

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])C=C(Cl)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7-8,12-13,16,18,23,25,27H,4,6,9-10H2,1-2H3/t12-,13-,16-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
YTJIBEDMAQUYSZ-FDNPDPBUSA-N

> <FORMULA>
C21H25ClO5

> <MOLECULAR_WEIGHT>
392.88

> <EXACT_MASS>
392.1390516

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.42451073788405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14R,15S,17S)-8-chloro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6,8-trien-5-one

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.1478313666666655

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.86331540000544

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.584111615213818

> <JCHEM_PKA_STRONGEST_BASIC>
-2.856097984290063

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
104.32609999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11S,14R,15S,17S)-8-chloro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6,8-trien-5-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13843

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cloprednol

> <SYNONYMS>
Cloprednol

$$$$