R18
  Mrv0541 02231216372D          

 23 26  0  0  0  0            999 V2000
    1.9235   -0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -0.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159    0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841    0.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720    0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477    0.4773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5796   -0.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -0.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129   -1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -0.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7644    0.3321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4157    0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986    0.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692   -0.4170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4045   -1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906   -1.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    0.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301   -0.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287    0.9237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245    0.8990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  1  0  0  0
 14 15  1  0  0  0  0
 14 23  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  6  0  0  0
 17 21  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02998

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1

> <INCHI_KEY>
CCCIJQPRIXGQOE-XWSJACJDSA-N

> <FORMULA>
C19H24O2

> <MOLECULAR_WEIGHT>
284.3927

> <EXACT_MASS>
284.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.9261226302003535e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
33.01405142163196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.534793883333333

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.3994222875911

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5336483014358875

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
86.29289999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02998

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02741

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Metribolone

> <SYNONYMS>
17-beta-Hydroxy-17-methylestra-4,9,11-trien-3-one; 17alpha-Methyltrienolone; Methyltrienolone; Metribolona; Metribolone; Metribolonum

$$$$