253
  Mrv0541 02231214332D          

 28 31  0  0  1  0            999 V2000
    3.9559    1.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5852    2.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.0287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0993    0.8537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.3838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703    0.0287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9196   -0.3894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849    1.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.8537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799    1.1052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799   -0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -1.6784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9130   -1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550    0.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    1.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -1.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603   -2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9435    2.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -0.6276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -0.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    0.3587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  2 20  2  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  6  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  1  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  6  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  6  0  0  0
 16 22  2  0  0  0  0
 18 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00253

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1

> <INCHI_KEY>
GZENKSODFLBBHQ-ILSZZQPISA-N

> <FORMULA>
C22H32O3

> <MOLECULAR_WEIGHT>
344.4877

> <EXACT_MASS>
344.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.501373237247435e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
39.94255490413991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bS,5S,9aR,9bS,10S,11aS)-1-acetyl-10-hydroxy-5,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.1268587000000005

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.44380305973398

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.365643602690426

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2594916957742938

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
98.84639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00253

> <SECONDARY_ACCESSION_NUMBERS>
APRD01091

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Medrysone

> <SYNONYMS>
11beta-Hydroxy-6alpha-methylpregn-4-ene-3,20-dione; Medrisona; Medrysone; Medrysonum

> <PRODUCTS>
Hms

$$$$