1569
  Mrv1909 08181917162D          

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   -0.3562   -0.6204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3583   -0.2047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.0687   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3583   -1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2083    0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
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  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB01569

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](C)(O)[C@@]1(C)C[C@@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C(C=O)=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O4/c1-19-9-12(11-22)16(23)8-13(19)4-5-14-15-6-7-21(3,25)20(15,2)10-17(24)18(14)19/h8-9,11,14-15,17-18,24-25H,4-7,10H2,1-3H3/t14-,15-,17+,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
AMVODTGMYSRMNP-GNIMZFFESA-N

> <FORMULA>
C21H28O4

> <MOLECULAR_WEIGHT>
344.4446

> <EXACT_MASS>
344.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.12579444380454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bS,9aR,9bS,10R,11aS)-1,10-dihydroxy-1,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-8-carbaldehyde

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
1.7636854946666674

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.057423587940171

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.39254855721346

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8510091417772525

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
96.90269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amorolfine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01569

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Formebolone

> <SYNONYMS>
11-alpha,17-beta-Dihydroxy-17-methyl-3-oxoandrosta-1,4-diene-2-carboxaldehyde; 2-Formyl-11-alpha-hydroxy-delta(sup 1)-methyltestosterone; 2-formyl-11α-hydroxy-17α-methyl-δ1-testosterone; 2-Formyl-17-alpha-methylandrosta-1,4-diene-11-alpha,17-beta-diol-3-one; Esiclene; Formebolona; Formebolone; Formebolonum; Formyldienolone

> <INTERNATIONAL_BRANDS>
Esiclene; Hubernol; Metanor

$$$$