Mrv1909 05122115222D          

 27 30  0  0  1  0            999 V2000
   -1.2667   -0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667   -1.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487   -1.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487   -0.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610   -0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578   -1.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -1.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8687   -0.1899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5857   -0.6029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5812    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    0.6372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3006   -0.1890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0794   -0.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5630    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810    0.8885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1222    1.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824    0.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842   -0.8701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308    1.6758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852   -1.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -0.8991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   -1.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140   -1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 15  1  0  0  0  0
  7  8  1  0  0  0  0
 13 18  1  1  0  0  0
  8 10  1  0  0  0  0
 10 19  1  1  0  0  0
  9 10  1  0  0  0  0
 14 20  1  6  0  0  0
  3  6  1  0  0  0  0
 17 21  1  1  0  0  0
  5  4  1  0  0  0  0
  2 22  1  0  0  0  0
  5  6  2  0  0  0  0
  9 23  1  6  0  0  0
 22 24  1  0  0  0  0
  9 12  1  0  0  0  0
 24 25  1  0  0  0  0
 10 14  1  0  0  0  0
 25 26  1  0  0  0  0
 13 11  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12487

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@H](OC)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OCCC)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O2/c1-4-13-24-16-6-8-17-15(14-16)5-7-19-18(17)11-12-22(2)20(19)9-10-21(22)23-3/h6,8,14,18-21H,4-5,7,9-13H2,1-3H3/t18-,19-,20+,21+,22+/m1/s1

> <INCHI_KEY>
IUWKNLFTJBHTSD-AANPDWTMSA-N

> <FORMULA>
C22H32O2

> <MOLECULAR_WEIGHT>
328.496

> <EXACT_MASS>
328.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00010162197440661576

> <JCHEM_AVERAGE_POLARIZABILITY>
40.90206411578037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,9bS,11aS)-1-methoxy-11a-methyl-7-propoxy-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
5.413852237666667

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.048748589226385

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
98.4108

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.81e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
colpotrophine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12487

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Promestriene

> <SYNONYMS>
Promestriano; Promestriene; Promestrieno; Promestrienum

> <INTERNATIONAL_BRANDS>
Colpotrophine

$$$$