E04
  Mrv0541 02241213352D          

 32 36  0  0  0  0            999 V2000
    3.8730    0.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114    0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053   -0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -0.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854   -1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   -0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943    0.3791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4559    0.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037    0.1433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2209   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.8223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9362    1.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144    1.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872    0.7560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7409    0.0107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2723   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632   -0.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170   -0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393   -0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2079   -0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302   -0.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840   -0.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4988    0.4246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    0.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781    1.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557    1.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556    1.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368    1.2835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -0.5168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  1  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 31  1  6  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  1  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07700

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@]3(CCC(C)(C)C(=O)O3)[C@@]1(C)CC[C@]1([H])C3=CC=C(C=C3CC[C@@]21[H])C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H33NO3/c1-23(2)12-13-25(29-22(23)28)11-9-20-19-7-4-15-14-16(21(26)27)5-6-17(15)18(19)8-10-24(20,25)3/h5-6,14,18-20H,4,7-13H2,1-3H3,(H2,26,27)/t18-,19-,20+,24+,25-/m1/s1

> <INCHI_KEY>
InChIKey=YVAJWBACBRSVPR-NDUHRLLKSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
46.384251455672604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
395.246043927

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H33NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,2R,10'R,11'S,15'S)-5,5,15'-trimethyl-6-oxospiro[oxane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-2',4',6'-triene-5'-carboxamide

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
5.035173277666669

> <ALOGPS_LOGS>
-6.39

> <JCHEM_MASS>
395.5344

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.769932522698046

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8827461506663442

> <JCHEM_POLAR_SURFACE_AREA>
69.39

> <JCHEM_REFRACTIVITY>
112.61509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,10'R,11'S,15'S)-5,5,15'-trimethyl-6-oxospiro[oxane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-2',4',6'-triene-5'-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07700

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-CARBOXAMIDO-1,3,5(10)-ESTRATRIEN-17(R)-SPIRO-2'(5',5'-DIMETHYL-6'OXO)TETRAHYDROPYRAN

$$$$