Mrv1902 04081920412D          

 38 42  0  0  1  0            999 V2000
    8.1963   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    0.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7264    0.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817   -2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9938   -1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862   -0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7376   -1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347    0.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4204   -1.0518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6499   -1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059   -0.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741   -1.1537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0862   -1.0085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0226    0.2528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9302   -0.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3665   -0.2325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7423   -0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1911   -0.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828    0.2998    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4938   -1.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908    0.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0224   -0.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059   -1.7844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544   -0.3778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    1.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974    0.3919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2038    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0210    0.9304    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8929    1.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0757    1.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5693    1.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7648    2.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638    2.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9043    3.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    4.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2003    3.3851    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
 15  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 17  2  1  1  0  0  0
 17  7  1  0  0  0  0
 17 12  1  0  0  0  0
 18  3  1  1  0  0  0
 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
 19 21  1  6  0  0  0
 22 13  2  0  0  0  0
 16 23  1  1  0  0  0
 11 24  1  1  0  0  0
 14 25  1  1  0  0  0
 15 26  1  6  0  0  0
 16 27  1  6  0  0  0
 20 28  2  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  1  0  0  0
 31 29  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 34 35  2  0  0  0  0
 37 38  1  0  0  0  0
 34 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02370

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@]([H])(O)C[C@]2(C)C1=[C@@]=C(Cl)OC(=O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C27H28Cl2O5/c1-15-11-20-18-7-6-16-12-17(30)8-9-26(16,3)27(18,29)22(31)14-25(20,2)19(15)13-23(28)34-24(32)21-5-4-10-33-21/h4-5,8-10,12,15,18,20,22,31H,6-7,11,14H2,1-3H3/t13?,15-,18+,20+,22+,25-,26+,27+/m1/s1

> <INCHI_KEY>
MDHVRIZWROTWSH-WOZRCZSISA-N

> <FORMULA>
C27H28Cl2O5

> <MOLECULAR_WEIGHT>
503.42

> <EXACT_MASS>
502.1313794

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
50.35218606153761

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1P)-2-[(2R,3aS,3bS,9aS,9bR,10S,11aS)-9b-chloro-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-ylidene]-1-chloroethenyl furan-2-carboxylate

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
5.501960566999999

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.17535617910016

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.852817678157779

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1026662872005906

> <JCHEM_POLAR_SURFACE_AREA>
76.74000000000001

> <JCHEM_REFRACTIVITY>
142.06839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-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>
DBMET02370

> <NAME>
9-alpha,21-beta-dichloro-11-beta,21-alpha-dihydroxy-16-alpha-methylpregna-1,4,17,20-tetraen-3-one 21-(2-furoate)

$$$$