Mrv1718009051813072D          

 34 38  0  0  0  0            999 V2000
    1.8684    0.0986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6707    0.3774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2638   -1.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -0.6907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1390   -1.0768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4525   -0.6907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2638   -1.1026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9846   -2.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747    0.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525   -2.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054   -1.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    0.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -1.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    1.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396    0.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726    1.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846   -0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955    1.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426   -0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433   -2.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747    1.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054   -1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684    0.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598   -1.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6282    2.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450   -2.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113   -1.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350   -0.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4089   -1.5274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390   -0.2616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568   -1.5015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638   -0.2874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6 15  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  2  9  1  6  0  0  0
 10 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12  1  1  0  0  0  0
 13  5  1  0  0  0  0
  2 14  1  1  0  0  0
 15 12  1  0  0  0  0
 16  4  1  0  0  0  0
 17  9  3  0  0  0  0
 18  7  1  0  0  0  0
 19 14  1  0  0  0  0
 20  2  1  0  0  0  0
 21 11  1  0  0  0  0
 22 19  2  0  0  0  0
 23 18  1  0  0  0  0
  1 24  1  1  0  0  0
 25 21  1  0  0  0  0
 26 19  1  0  0  0  0
 27 25  1  0  0  0  0
 28 25  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
  4 31  1  6  0  0  0
  5 32  1  1  0  0  0
  6 33  1  6  0  0  0
  7 34  1  1  0  0  0
 20 16  1  0  0  0  0
  5  6  1  0  0  0  0
 10  3  2  0  0  0  0
  8 11  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14679

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(OC4CCCC4)=CC3=CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O3/c1-4-27(30-18(2)28)16-14-25-24-11-9-19-17-21(29-20-7-5-6-8-20)10-12-22(19)23(24)13-15-26(25,27)3/h1,9,17,20,22-25H,5-8,10-16H2,2-3H3/t22-,23+,24+,25-,26-,27-/m0/s1

> <INCHI_KEY>
FLGJKPPXEKYCBY-AKCFYGDASA-N

> <FORMULA>
C27H36O3

> <MOLECULAR_WEIGHT>
408.582

> <EXACT_MASS>
408.266445019

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
49.193879333275575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,9aR,9bS,11aS)-7-(cyclopentyloxy)-1-ethynyl-11a-methyl-1H,2H,3H,3aH,3bH,4H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate

> <ALOGPS_LOGP>
5.67

> <JCHEM_LOGP>
4.7566791670000015

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.783304277808204

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
120.28519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quingestanol acetate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB14679

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Quingestanol acetate

> <SYNONYMS>
Norethindrone acetate 3-cyclopentyl enol ether; Quingestanol acetate

$$$$