3033968
  Mrv0541 02241213002D          

 23 26  0  0  1  0            999 V2000
    6.6263    1.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.5186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.7189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6703   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849    0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.7246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799    0.7700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3981   -1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   -0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    1.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -1.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165    1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  2 22  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  6  0  0  0
  5 13  1  1  0  0  0
  6  8  1  1  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  6  0  0  0
 10 16  1  0  0  0  0
 10 21  1  6  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 17 19  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  3  0  0  0  0
M  END
> <DATABASE_ID>
DB06730

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@]2(O)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
SIGSPDASOTUPFS-XUDSTZEESA-N

> <FORMULA>
C21H26O2

> <MOLECULAR_WEIGHT>
310.4299

> <EXACT_MASS>
310.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.20384832070083e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
35.96169557864677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-1-hydroxy-1H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.455782405666666

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.231802607407875

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.083543560554844

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8868319681468224

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
92.98809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06730

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Gestodene

> <SYNONYMS>
Gestodene; Gestodeno; Gestodenum

> <PRODUCTS>
Myvlar

$$$$