Mrv1902 04081920332D          

 34 39  0  0  1  0            999 V2000
    8.7355   -1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401   -0.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209   -2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5330   -2.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254   -0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375   -0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768   -2.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769   -2.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3739   -0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9596   -1.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1891   -2.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451   -1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8133   -1.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6254   -1.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618   -0.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4694   -1.2475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9057   -0.8119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2815   -1.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7303   -0.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330   -1.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3451   -2.3637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497   -0.4716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2366   -0.1873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7430    0.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5602    0.3510    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4321    1.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6149    1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1085    0.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3040    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5030    2.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4435    3.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2076    3.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7395    2.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
 11  1  1  6  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 12  9  2  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
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 15 14  1  0  0  0  0
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 17  7  1  0  0  0  0
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 18 10  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 20 18  1  0  0  0  0
 21 13  2  0  0  0  0
 14 22  1  0  0  0  0
 16 23  1  1  0  0  0
 19 23  1  1  0  0  0
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 24 25  2  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 30 31  2  0  0  0  0
 33 34  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02369

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C12CCC3=CC(=O)C=C[C@]3(C)[C@@]11O[C@H]1C[C@@]1(C)C2C[C@@H](C)C1=[C@]=C(Cl)OC(=O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C27H27ClO5/c1-15-11-20-18-7-6-16-12-17(29)8-9-26(16,3)27(18)22(33-27)14-25(20,2)19(15)13-23(28)32-24(30)21-5-4-10-31-21/h4-5,8-10,12,15,18,20,22H,6-7,11,14H2,1-3H3/t13-,15+,18?,20?,22-,25+,26-,27+/m0/s1

> <INCHI_KEY>
QXSATGJHXPDEIX-ZWJAZWJNSA-N

> <FORMULA>
C27H27ClO5

> <MOLECULAR_WEIGHT>
466.96

> <EXACT_MASS>
466.1547017

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.34911054257897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1P)-1-chloro-2-[(1S,2S,13R,15S,17S)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadeca-3,6-dien-14-ylidene]ethenyl furan-2-carboxylate

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
5.309072283333333

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.99733239003361

> <JCHEM_PKA_STRONGEST_BASIC>
-3.072738522531205

> <JCHEM_POLAR_SURFACE_AREA>
69.03999999999999

> <JCHEM_REFRACTIVITY>
135.5073

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-02 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>
DBMET02369

> <NAME>
21-beta-chloro-21-alpha-hydroxy-16-alpha-methyl-9-beta,11-beta-oxidopregna-1,4,17,20-tetraen-3-one 21-(2-furoate

$$$$