Mrv1652306021700232D          

 22 25  0  0  0  0            999 V2000
    0.5124   -0.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -0.0908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3245   -0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    0.1995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8851    0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    0.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709    1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512    0.3946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0193   -0.2361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2996   -1.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118   -1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436   -0.5265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3633    0.2493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0146    0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975    0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681   -0.4997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2290   -0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896   -1.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035   -1.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290    0.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  1  0  0  0
 14 21  1  1  0  0  0
  5 22  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01474

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,14-17,21-22H,4-11H2,1-3H3/t14-,15+,16-,17-,18-,19-,20-/m0/s1

> <INCHI_KEY>
BNUOCVTVOYWNJC-DTMQFJJTSA-N

> <FORMULA>
C20H32O2

> <MOLECULAR_WEIGHT>
304.474

> <EXACT_MASS>
304.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
36.136072748396415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,10R,11S,14S,15S)-2,14,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-diol

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.2346614780000005

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.504415926529536

> <JCHEM_PKA_STRONGEST_BASIC>
-0.500012057072685

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
89.9654

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10R,11S,14S,15S)-2,14,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01474

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
17alpha-methyl-3beta,17beta-dihydroxyandrost-4-ene

> <SYNONYMS>
17-Methylandrost-4-ene-3beta,17beta-diol

$$$$