Mrv1902 03111916392D          

 39 43  0  0  0  0            999 V2000
   -3.4866    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0856    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7706   -0.7955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7706    0.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5552    0.2844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5553   -1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5161   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706    0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677    0.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5552    1.7133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    0.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761    1.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802    0.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947   -0.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9197   -0.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947   -0.9530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2011    1.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997   -1.7871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637   -1.7159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  1  0  0  0
 11 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 22 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 26 20  2  0  0  0  0
 19 20  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 15 28  1  1  0  0  0
 16 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 16 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 32 37  1  0  0  0  0
 14 38  1  6  0  0  0
 13 39  1  1  0  0  0
M  END
> <DATABASE_ID>
DB05253

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](OC(C)=O)(C(=O)COC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H39NO5/c1-19(33)37-31(28(35)18-36-5)15-14-27-25-12-8-21-16-23(34)11-13-24(21)29(25)26(17-30(27,31)2)20-6-9-22(10-7-20)32(3)4/h6-7,9-10,16,25-27H,8,11-15,17-18H2,1-5H3/t25-,26+,27-,30-,31-/m0/s1

> <INCHI_KEY>
JVBGZFRPTRKSBB-MJBQOYBXSA-N

> <FORMULA>
C31H39NO5

> <MOLECULAR_WEIGHT>
505.655

> <EXACT_MASS>
505.28282336

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
56.90190295363451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3aS,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-(2-methoxyacetyl)-11a-methyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
4.447765647333332

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.53268261548453

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.423826369353357

> <JCHEM_PKA_STRONGEST_BASIC>
4.8896325374505905

> <JCHEM_POLAR_SURFACE_AREA>
72.91

> <JCHEM_REFRACTIVITY>
144.89069999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nomifensine maleate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05253

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Telapristone acetate

> <SYNONYMS>
17alpha-Acetoxy-11beta-(4-(dimethylamino)phenyl)-21-methoxy-19-norpregna-4,9-dien-3,20-dione; Telapristone acetate

> <INTERNATIONAL_BRANDS>
Proellex

$$$$