Mrv1718009051813012D          

 34 37  0  0  0  0            999 V2000
    1.7074    1.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3744   -2.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    2.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179   -0.6580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2497   -1.0697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9179    0.1585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4994   -0.6580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7074    0.4083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1945   -1.0697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7074   -0.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497    0.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994    0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -1.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866   -0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945   -1.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994   -2.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167   -0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167   -2.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320   -1.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320   -1.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    1.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791    1.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484    1.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    1.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    1.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841    1.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118    1.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179   -1.4881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -0.2329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994   -1.4881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945   -0.2329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 31  1  6  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 32  1  1  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  1  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  6  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 34  1  1  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 13 17  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 24  3  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14678

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@](OC(=O)CCCCCC)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O3/c1-4-6-7-8-9-25(29)30-27(5-2)17-15-24-23-12-10-19-18-20(28)11-13-21(19)22(23)14-16-26(24,27)3/h2,18,21-24H,4,6-17H2,1,3H3/t21-,22+,23+,24-,26-,27-/m0/s1

> <INCHI_KEY>
APTGJECXMIKIET-WOSSHHRXSA-N

> <FORMULA>
C27H38O3

> <MOLECULAR_WEIGHT>
410.598

> <EXACT_MASS>
410.282095084

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
49.661841359169685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3aS,3bR,9aR,9bS,11aS)-1-ethynyl-11a-methyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl heptanoate

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
6.137163854666666

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.25105536648281

> <JCHEM_PKA_STRONGEST_BASIC>
-4.726233695627061

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
119.60689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sovel

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14678

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Norethindrone enanthate

> <SYNONYMS>
Norethisterone enanthate; Norethisterone oenanthate

$$$$