SX5
  Mrv0541 02241214112D          

 27 28  0  0  0  0            999 V2000
   -5.2593   -1.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5448   -1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5448   -0.3959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304   -1.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159   -1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014   -1.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014   -2.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -1.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -1.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -2.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -2.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565   -2.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709   -2.8709    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4565   -1.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -0.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725    0.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565    0.0166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709   -0.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854    0.0166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5999   -0.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854    0.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565    0.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    1.2541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1709    2.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854   -0.5673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766    1.5461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  2  0  0  0  0
 18 23  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  6  0  0  0
 20 21  1  1  0  0  0
 22 24  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  1  0  0  0
 24 27  1  6  0  0  0
M  END
> <DATABASE_ID>
DB08581

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)CN(C[C@@]([H])(C)C1)C(=O)C1=CC(Br)=CC=C1NC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H23BrN2O4/c1-11-7-12(2)10-21(9-11)18(25)14-8-13(19)3-4-15(14)20-16(22)5-6-17(23)24/h3-4,8,11-12H,5-7,9-10H2,1-2H3,(H,20,22)(H,23,24)/t11-,12+

> <INCHI_KEY>
JSVSGWHGYIDZFX-TXEJJXNPSA-N

> <FORMULA>
C18H23BrN2O4

> <MOLECULAR_WEIGHT>
411.29

> <EXACT_MASS>
410.084119881

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998903801548987

> <JCHEM_AVERAGE_POLARIZABILITY>
39.26740376544494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl}carbamoyl)propanoic acid

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.3328757656666674

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.03048011272159

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0436175374718397

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0487996089008054

> <JCHEM_POLAR_SURFACE_AREA>
86.71

> <JCHEM_REFRACTIVITY>
99.39410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08581

> <DRUG_GROUPS>
experimental

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

$$$$