Mrv1718008311818402D          

 29 32  0  0  0  0            999 V2000
   -1.3960   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960   -1.6508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6816   -2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327   -1.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327   -0.8258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6816   -0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472   -2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615   -1.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615   -0.8258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7472   -0.4134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1760   -0.4134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1760    0.4114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4615    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047   -0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903    0.8238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7487   -1.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924   -1.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924   -0.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924    1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    2.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255   -2.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668    2.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696   -1.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111   -2.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8693   -0.8134    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  6  0  0  0
 11 19  1  6  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
  5 23  1  1  0  0  0
 22 24  1  0  0  0  0
  2 25  1  1  0  0  0
 22 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14626

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3/t17-,18-,19+,20-,21-,22-,23+/m0/s1

> <INCHI_KEY>
CRRKVZVYZQXICQ-RJJCNJEVSA-N

> <FORMULA>
C23H34O3

> <MOLECULAR_WEIGHT>
358.522

> <EXACT_MASS>
358.250794955

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
42.505088711468716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bS,7S,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl acetate

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.022483863000001

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.403038799839706

> <JCHEM_PKA_STRONGEST_BASIC>
-6.844095470891735

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
102.9082

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pregnenolone acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14626

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT002259

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pregnenolone acetate

> <SYNONYMS>
3beta-Hydroxypregn-5-en-20-one acetate

$$$$