Mrv1909 03102001242D          

 29 32  0  0  0  0            999 V2000
    0.6844    0.2944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6844   -0.5369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4500   -1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121   -0.9414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7310   -0.5369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4500   -0.9414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4483    0.5416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1466   -2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    0.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121   -1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483   -0.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466   -0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310   -2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656   -1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426   -0.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070   -2.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656   -0.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844    1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121   -0.1324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310   -1.3682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844   -1.3682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -0.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459    1.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459    2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671    0.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885   -0.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070    0.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 19  1  1  0  0  0
  4  2  1  0  0  0  0
 12  2  1  0  0  0  0
  2 22  1  6  0  0  0
  6  3  1  0  0  0  0
  8  3  2  0  0  0  0
 14  3  1  0  0  0  0
 11  4  1  0  0  0  0
  5  4  1  0  0  0  0
  4 20  1  1  0  0  0
 10  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5 21  1  6  0  0  0
 13  6  1  0  0  0  0
  6 23  1  1  0  0  0
 16  7  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 14 11  1  0  0  0  0
 16 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
 17 15  2  0  0  0  0
  7 24  1  0  0  0  0
 24 25  3  0  0  0  0
  7 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000129

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1

> <INCHI_KEY>
IMONTRJLAWHYGT-ZCPXKWAGSA-N

> <FORMULA>
C22H28O3

> <MOLECULAR_WEIGHT>
340.4559

> <EXACT_MASS>
340.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.870048552986066e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
39.14828619613434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <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 acetate

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.658353347666667

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.251055366518425

> <JCHEM_PKA_STRONGEST_BASIC>
-4.726055229743817

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
96.576

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ENTA

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000129

> <NAME>
Norethisterone acetate

> <DRUG_DRUGBANK_ID>
DB00717

> <DRUG_NAME>
Norethisterone

> <CAS_NUMBER>
51-98-9

> <UNII>
9S44LIC7OJ

$$$$