1569
  Mrv0541 02231215342D          

 28 31  0  0  1  0            999 V2000
    7.9810    1.4949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886    1.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827   -1.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054    0.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.7598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5320   -0.0653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8175   -0.4778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1031   -0.0653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3127    1.0112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8175    1.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3127   -0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031    0.7598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3523   -0.4834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942    0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8308   -1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    1.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -1.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0591    1.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -1.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056   -0.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987   -1.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960   -0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6019   -0.7216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3917   -0.8033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746    0.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
 12  2  1  6  0  0  0
  3 24  2  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  1  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  6  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  1  0  0  0
 13 21  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004631

> <DATABASE_NAME>
bmdb

> <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_AVERAGE_POLARIZABILITY>
38.125801070027165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14S,15S,17R)-14,17-dihydroxy-2,14,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-diene-4-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>
15.0575368398266

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.392580264837278

> <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>
formebolone

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004631

> <GENERIC_NAME>
Formebolone

> <SYNONYMS>
(11a,17b)-11,17-dihydroxy-17-methyl-3-oxo-Androsta-1,4-diene-2-carboxaldehyde; 11a,17b-dihydroxy-17-methyl-3-oxo-Androsta-1,4-diene-2-carboxaldehyde; 11a,17b-Dihydroxy-17-methyl-3-oxoandrosta-1,4-diene-2-carboxaldehyde; 2-Formyl-11a-hydroxy-D1-methyltestosterone; 2-Formyl-17a-methylandrosta-1,4-dien-11a,17b-diol-3-one; 2-Formyl-17a-methylandrosta-1,4-diene-11a,17b-dihydroxy-3-one; 2-Formyl-17a-methylandrosta-1,4-diene-11a,17b-diol-3-one; Esiclene; Formyldienolone

$$$$