990
  Mrv0541 02231215092D          

 25 28  0  0  1  0            999 V2000
    7.1359    2.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -1.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989    0.3358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3846   -0.0767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0989    1.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6700    0.3358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3846    1.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700    1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194   -0.0823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8795    0.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978   -0.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8795    1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609    0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989    1.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9128   -0.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569   -1.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257    0.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1548    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411   -1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728   -0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600   -2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687   -0.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585   -0.4023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417    0.6658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  6  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  1  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  1  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  6  0  0  0
  7  8  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  1  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  2  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00990

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1

> <INCHI_KEY>
BFYIZQONLCFLEV-DAELLWKTSA-N

> <FORMULA>
C20H24O2

> <MOLECULAR_WEIGHT>
296.4034

> <EXACT_MASS>
296.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
33.71960332076663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-5-methylidene-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-dione

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
3.8661477783333345

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.041593302107081

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
89.02689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00990

> <SECONDARY_ACCESSION_NUMBERS>
APRD00144

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Exemestane

> <SYNONYMS>
6-methyleneandrosta-1,4-diene-3,17-dione; Exemestane; Exemestano; Exemestanum

> <PRODUCTS>
Act Exemestane; Apo-exemestane; Aromasin; Exemestane; Gd-exemestane; Med-exemestane; Mylan-exemestane; Teva-exemestane

$$$$