62930
  -OEChem-10051720503D

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M  END
> <DATABASE_ID>
DB06713

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(C=C3CC[C@@]21[H])=NO

> <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/t16-,17+,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
ISHXLNHNDMZNMC-XUDSTZEESA-N

> <FORMULA>
C21H29NO2

> <MOLECULAR_WEIGHT>
327.468

> <EXACT_MASS>
327.219829178

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.40137486940553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14R,15S)-15-ethyl-14-ethynyl-5-(hydroxyimino)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-ol

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.671276388333333

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.909290746374918

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.466128004560874

> <JCHEM_PKA_STRONGEST_BASIC>
3.115281896892417

> <JCHEM_POLAR_SURFACE_AREA>
52.82

> <JCHEM_REFRACTIVITY>
95.8472

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norelgestromin

> <JCHEM_VEBER_RULE>
0

$$$$