Mrv1718009181823002D          

 25 28  0  0  0  0            999 V2000
    3.2547   -0.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2547   -0.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376   -0.8957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6179   -0.1198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5255   -1.0409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4425   -0.1466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0063   -0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889   -1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861    0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184   -0.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452   -1.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739    0.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778    0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830    0.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   -1.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502    0.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108   -1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658    1.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426   -0.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    1.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258   -1.7160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095   -1.8155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  1  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 17  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11372

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@](O)(CC=C)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3/t18-,19+,20+,21+/m1/s1

> <INCHI_KEY>
VWAUPFMBXBWEQY-ANULTFPQSA-N

> <FORMULA>
C21H26O2

> <MOLECULAR_WEIGHT>
310.437

> <EXACT_MASS>
310.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.06287889177162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,11aS)-1-hydroxy-11a-methyl-1-(prop-2-en-1-yl)-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.1978969569999993

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.39941919583114

> <JCHEM_PKA_STRONGEST_BASIC>
-0.18157132254290353

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
95.46199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
regumate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB11372

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Altrenogest

> <SYNONYMS>
17-alpha-Allyl-estratriene-4,9,11,17-beta-ol-3-one; Allyl trenbolone; Allyltrenbolone; Altrenogest; Altrenogestum

$$$$