SX3
  Mrv0541 02241214112D          

 20 21  0  0  0  0            999 V2000
    0.0891    3.4606    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0891    2.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254    2.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    2.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0891    0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0891    0.1606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399    0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544    1.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399    0.1606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544   -0.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544   -1.0769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7688   -1.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -1.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -0.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -1.0769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0891   -1.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601   -0.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -1.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  2  0  0  0  0
 11 16  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  6  0  0  0
 13 14  1  1  0  0  0
 15 17  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 17 20  1  6  0  0  0
M  END
> <DATABASE_ID>
DB08579

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)CN(C[C@@]([H])(C)C1)C(=O)C1=CC(Br)=CC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C14H19BrN2O/c1-9-5-10(2)8-17(7-9)14(18)12-6-11(15)3-4-13(12)16/h3-4,6,9-10H,5,7-8,16H2,1-2H3/t9-,10+

> <INCHI_KEY>
IUPOWBZLJSPZFT-AOOOYVTPSA-N

> <FORMULA>
C14H19BrN2O

> <MOLECULAR_WEIGHT>
311.217

> <EXACT_MASS>
310.068075887

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.721815930146189e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
29.97516620013439

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]aniline

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.441376697333334

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.435074585068536

> <JCHEM_POLAR_SURFACE_AREA>
46.330000000000005

> <JCHEM_REFRACTIVITY>
78.3382

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08579

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline

$$$$