Mrv1718009051812222D          

 31 34  0  0  0  0            999 V2000
    0.6594    0.2622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5684    0.5768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0524   -0.8914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6594   -0.5259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7421   -0.5387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4541   -1.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619    0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541   -0.9645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7421    0.2622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1628   -2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642   -0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933    0.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447   -0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524   -1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019    1.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724   -0.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2084    0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326   -2.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843   -1.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991   -0.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    1.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089   -2.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499    1.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843   -0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575    0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    1.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266    2.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013   -1.5017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524   -0.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -1.3936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017   -0.0524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  2  0  0  0  0
 11  2  1  0  0  0  0
 12  2  1  0  0  0  0
 13  4  1  0  0  0  0
 14  3  1  0  0  0  0
  2 15  1  1  0  0  0
 16  8  1  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 24  1  0  0  0  0
 20 17  2  0  0  0  0
 21 15  2  0  0  0  0
 22 19  2  0  0  0  0
  1 23  1  1  0  0  0
 24 16  1  0  0  0  0
  9 25  1  1  0  0  0
 26 17  1  0  0  0  0
 27 15  1  0  0  0  0
  4 28  1  6  0  0  0
  3 29  1  1  0  0  0
  5 30  1  6  0  0  0
  8 31  1  1  0  0  0
 11 13  1  0  0  0  0
  3  5  1  0  0  0  0
 18  6  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11440

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)C[C@H](C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O4/c1-13-12-22(4)20(9-10-23(22,14(2)24)27-15(3)25)19-7-5-16-11-17(26)6-8-18(16)21(13)19/h11,13,18-21H,5-10,12H2,1-4H3/t13-,18-,19-,20-,21+,22-,23-/m0/s1

> <INCHI_KEY>
IWSXBCZCPVUWHT-VIFKTUCRSA-N

> <FORMULA>
C23H32O4

> <MOLECULAR_WEIGHT>
372.505

> <EXACT_MASS>
372.23005951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.06302228121561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,9aR,9bS,10S,11aS)-1-acetyl-10,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.8292766643333342

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.368681130909483

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.68155616096511

> <JCHEM_PKA_STRONGEST_BASIC>
-4.72764091848616

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
103.33029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norgestomet

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11440

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Norgestomet

> <SYNONYMS>
Norgestomet

$$$$