9568628
  -OEChem-02192015503D

 53 56  0     1  0  0  0  0  0999 V2000
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    0.6274   -0.1294    0.3732 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9679    0.2052    1.0824 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.8903    2.5666    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609    1.2776    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048   -0.9819    1.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6668   -1.4187    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128    1.0954   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -0.2484   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028   -1.6382   -2.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4170   -2.2203    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280    0.6331    2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6718    1.6611   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3216    1.3798   -1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6486    2.0155   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235    1.0996    1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279    0.4087    2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698    2.9976    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    3.3111   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675   -1.8285    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344   -0.6715    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03015

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ISHXLNHNDMZNMC-VTKCIJPMSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CC\C(C=C3CC[C@@]21[H])=N/O

> <INCHI_IDENTIFIER>
InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/b22-15+/t16-,17+,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
ISHXLNHNDMZNMC-VTKCIJPMSA-N

> <FORMULA>
C21H29NO2

> <MOLECULAR_WEIGHT>
327.468

> <EXACT_MASS>
327.219829178

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.619757056620094e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
38.406493541599254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,7E,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-7-(hydroxyimino)-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-ol

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.671276388333333

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.909290746374918

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.466127991461642

> <JCHEM_PKA_STRONGEST_BASIC>
3.1152818968924207

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
95.84719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levonorgestrel acetate

> <JCHEM_VEBER_RULE>
0

$$$$