378
  Mrv0541 02231214382D          

 26 29  0  0  1  0            999 V2000
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    1.6499   -2.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989    0.4532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0989   -0.3718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3846   -0.7843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6700   -0.3718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8795    0.7046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3846    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8795   -0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700    0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194   -0.7899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3609    0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989    1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978   -1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9128   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1548   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1359    1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569   -2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728   -0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411   -2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9430    1.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687   -1.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585   -1.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB00378

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1

> <INCHI_KEY>
JGMOKGBVKVMRFX-HQZYFCCVSA-N

> <FORMULA>
C21H28O2

> <MOLECULAR_WEIGHT>
312.4458

> <EXACT_MASS>
312.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.287879429317637e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
36.38795944407299

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bS,9aS,9bR,11aS)-1-acetyl-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.7866827440000006

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.40290244624836

> <JCHEM_PKA_STRONGEST_BASIC>
-4.772697382905662

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
93.8219

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00378

> <SECONDARY_ACCESSION_NUMBERS>
APRD00941

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Dydrogesterone

> <SYNONYMS>
(9β,10α)-pregna-4,6-diene-3,20-dione; 10α-Isopregnenone; 6-Dehydro-retro-progesterone; 9β,10α-pregna-4,6-diene-3,20-dione; delta(6)-Retroprogesterone; delta(sup 6)-Retroprogesterone; Didrogesterona; Didrogesterone; Dydrogesterona; Dydrogestérone; Dydrogesterone; Dydrogesteronum; Gestatron; Hydrogesterone; Hydrogestrone; Isopregnenone; Retro-6-dehydroprogesterone

> <INTERNATIONAL_BRANDS>
Dabroston; Dufaston; Duphaston; Terolut

$$$$