Mrv1572004101616062D          

 28 31  0  0  0  0            999 V2000
   -3.2371   -1.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205    2.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945    0.5323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9460   -0.5188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1991   -0.1685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2246   -0.2896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4777   -0.6399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0159   -1.3410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0981    0.7199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6175    1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292    0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078   -1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849   -0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229   -0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390   -1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246    0.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628   -1.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398   -1.2198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4500    1.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761    0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -1.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371    1.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913    0.1568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410   -1.1144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991   -0.9935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295   -2.1379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 21  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  1  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  1  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  1  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  1  0  0  0
 21 24  1  0  0  0  0
  7 25  1  1  0  0  0
  6 26  1  6  0  0  0
  5 27  1  6  0  0  0
  8 28  1  6  0  0  0
M  END
> <DATABASE_ID>
DB05087

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@](C)(O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16-,17+,18-,19-,20+,21-,22+/m0/s1

> <INCHI_KEY>
PGTVWKLGGCQMBR-FLBATMFCSA-N

> <FORMULA>
C22H36O2

> <MOLECULAR_WEIGHT>
332.528

> <EXACT_MASS>
332.271530399

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
40.67853980829168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1S,2S,5R,7S,10R,11S,14S,15S)-5-hydroxy-2,5,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]ethan-1-one

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.267514602333334

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.403041090785273

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.10247583703104

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0043768761297835

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
97.5449

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ganaxolone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05087

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ganaxolone

> <SYNONYMS>
Ganaxolone

> <PRODUCTS>
Ztalmy

$$$$