Mrv0541 02231218062D          

 26 29  0  0  1  0            999 V2000
    8.6275    0.3477    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -1.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5775    1.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1119   -0.0648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3612   -0.4829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8262   -0.4772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5406   -0.0648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3545   -1.3421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5406    0.7602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1119    0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395   -1.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8262    1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987   -1.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829   -1.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676    0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8026    0.3477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8147   -0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5406    1.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6833    0.2652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4003   -0.8028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105   -0.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571   -2.0021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  6  0  0  0
 21  2  1  1  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  6  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  1  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  6  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  6  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  1  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05107

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H29BrO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h11-16,21H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,16+,18-,19-/m0/s1

> <INCHI_KEY>
CWVMWSZEMZOUPC-JUAXIXHSSA-N

> <FORMULA>
C19H29BrO2

> <MOLECULAR_WEIGHT>
369.336

> <EXACT_MASS>
368.135092819

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.386758596024193e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
37.97840489025795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3aS,3bR,5aS,7S,9aS,9bS,11aS)-2-bromo-7-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-one

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.436305734666667

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.617376651609256

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296396321120497

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569560756489507

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
91.33559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05107

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
16-Bromoepiandrosterone

> <SYNONYMS>
16alpha-bromoepiandrosterone

$$$$