Mrv1718003221812382D          

 25 28  0  0  0  0            999 V2000
   -1.1020   -0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0354    0.6916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0354   -0.1333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3896   -0.1291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0978   -1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228   -0.5333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8146    0.9541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5271    1.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228    1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -0.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270   -1.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -1.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021    0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396   -1.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021    1.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271    1.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979   -0.9459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -0.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146    0.2916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 11  1  1  0  0  0  0
 12 16  1  0  0  0  0
 13  3  1  0  0  0  0
 14  8  3  0  0  0  0
 15  5  1  0  0  0  0
 16  5  1  0  0  0  0
 17 13  1  0  0  0  0
 18 20  1  0  0  0  0
 19 18  2  0  0  0  0
 20 11  1  0  0  0  0
  7 21  1  1  0  0  0
  2 22  1  1  0  0  0
  4 23  1  6  0  0  0
  3 24  1  6  0  0  0
  6 25  1  1  0  0  0
 18 15  1  0  0  0  0
  6 12  1  0  0  0  0
  3  2  1  0  0  0  0
 17  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09371

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])CC(=O)CC3

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1

> <INCHI_KEY>
ICTXHFFSOAJUMG-SLHNCBLASA-N

> <FORMULA>
C20H26O2

> <MOLECULAR_WEIGHT>
298.426

> <EXACT_MASS>
298.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.79450361331372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,9bS,11aS)-1-ethynyl-1-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,6H,7H,8H,9H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.8138249663333337

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.594918997213227

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.208321683797095

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6637816952652833

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
87.18119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norethynodrel

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09371

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Norethynodrel

> <SYNONYMS>
Norethynodrel; Noretynodrel; Noretynodrelum

$$$$