Mrv1909 02192020502D          

 28 31  0  0  0  0            999 V2000
    2.1785   -1.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    0.3337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6794    0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496   -1.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0350    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -1.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6794   -0.3337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -0.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0350   -1.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    0.0787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3938    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -0.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3938   -1.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496   -0.3337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    1.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929   -2.3962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074   -1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 19  1  1  0  0  0  0
 13 15  1  0  0  0  0
 13  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
  5  1  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 21  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  1  0  0  0
 15 16  1  6  0  0  0
 17 18  1  1  0  0  0
 19 20  1  6  0  0  0
  6 22  1  1  0  0  0
  3 23  1  6  0  0  0
  3 24  1  1  0  0  0
 23 25  3  0  0  0  0
 21 26  2  0  0  0  0
 18 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03015

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CC\C(C=C3CC[C@@]21[H])=N/O

> <INCHI_IDENTIFIER>
InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/b22-15+/t16-,17+,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
ISHXLNHNDMZNMC-VTKCIJPMSA-N

> <FORMULA>
C21H29NO2

> <MOLECULAR_WEIGHT>
327.468

> <EXACT_MASS>
327.219829178

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.619757056620094e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
38.406493541599254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,7E,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-7-(hydroxyimino)-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-ol

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.671276388333333

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.909290746374918

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.466127991461642

> <JCHEM_PKA_STRONGEST_BASIC>
3.1152818968924207

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
95.84719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levonorgestrel acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03015

> <NAME>
17-desacetylnorgestimate

> <UNII>
UM2XKY25DH

$$$$