Mrv1718009031810262D          

 22 25  0  0  0  0            999 V2000
    2.5976    1.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870   -1.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218   -0.1198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8139   -0.5268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5218    0.7052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1004   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    0.9670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3188   -0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -1.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218    1.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513   -0.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218   -0.9449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    0.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  6  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  1  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 11 16  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11551

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17+,18+/m1/s1

> <INCHI_KEY>
MEHHPFQKXOUFFV-OWSLCNJRSA-N

> <FORMULA>
C18H22O2

> <MOLECULAR_WEIGHT>
270.372

> <EXACT_MASS>
270.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.25611716116966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bS,11aS)-1-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.2542172149999997

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.35777045356377

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.3995022476195

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8926563750369646

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
81.65469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trenbolone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB11551

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Trenbolone

> <SYNONYMS>
17-b-Hydroxyestra-4,9,11-trien-3-one; 17-beta-Hydroxyestra-4,9,11-trien-3-one; 17-β-hydroxyestra-4,9,11-trien-3-one; Trenbolone

$$$$