Mrv1902 04081920282D          

 28 32  0  0  1  0            999 V2000
    8.0077   -1.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    0.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931   -2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8052   -2.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976   -0.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -0.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5490   -1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6492   -1.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6461    0.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0949    0.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2318   -1.1339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4613   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173   -1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0855   -1.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8976   -1.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340    0.1708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8146   -0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416   -0.7502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1779   -0.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537   -0.6050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0025   -0.3414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9070    0.7249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -1.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3464   -0.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9430    0.4813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173   -1.8664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917    0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3189   -0.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
 11  1  1  6  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 12  8  2  0  0  0  0
 13  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 15  7  1  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  2  1  1  0  0  0
 18  6  1  0  0  0  0
 18 12  1  0  0  0  0
 19  9  1  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 21 17  1  1  0  0  0
 21 19  1  0  0  0  0
 22 10  1  0  0  0  0
 23 13  2  0  0  0  0
 24 17  2  0  0  0  0
 21 25  1  6  0  0  0
 14 26  1  0  0  0  0
 19 27  1  0  0  0  0
 16 28  1  1  0  0  0
 20 28  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET02367

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C12CCC3=CC(=O)C=C[C@]3(C)[C@@]11O[C@H]1CC1(C)C2C[C@@H](C)[C@]1(O)C(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C22H27ClO4/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)22(15)18(27-22)10-20(16,3)21(12,26)17(25)11-23/h6-7,9,12,15-16,18,26H,4-5,8,10-11H2,1-3H3/t12-,15?,16?,18+,19+,20?,21+,22-/m1/s1

> <INCHI_KEY>
QPODUJJKFOJKOZ-WYWHYGJJSA-N

> <FORMULA>
C22H27ClO4

> <MOLECULAR_WEIGHT>
390.9

> <EXACT_MASS>
390.159787

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.71800314286976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,13R,14R,17S)-14-(2-chloroacetyl)-14-hydroxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.3067733340000003

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.752298957142639

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.504280448500229

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8900015061532813

> <JCHEM_POLAR_SURFACE_AREA>
66.9

> <JCHEM_REFRACTIVITY>
103.72589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3aS,3bS,5R,9aS,9bR,10S,11aS)-9b-chloro-1-(2-chloroacetyl)-5,10-dihydroxy-2,9a,11a-trimethyl-7-oxo-2H,3H,3aH,3bH,4H,5H,10H,11H-cyclopenta[a]phenanthren-1-yl furan-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02367

> <NAME>
21-chloro-17-alpha-hydroxy-16-alpha-methyl-9-beta,11-beta-oxidopregna-1,4-diene-3,20-dione

$$$$