SX6
  Mrv0541 02241214112D          

 32 34  0  0  0  0            999 V2000
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   -3.3231   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376   -1.2389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7521   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4666   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4666   -2.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7521   -2.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376   -2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797   -2.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653   -0.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492   -2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637   -2.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926   -2.4764    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492    0.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781    0.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071    0.4111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8216   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071    1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781    1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    1.6486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3926    2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071   -0.1728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983    1.9405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  9  1  0  0  0  0
  3  2  1  0  0  0  0
  3  8  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  0  0  0  0
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 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 21  2  0  0  0  0
 23 28  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 25 31  1  1  0  0  0
 25 26  1  6  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 32  1  1  0  0  0
M  END
> <DATABASE_ID>
DB08582

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)CN(C[C@@]([H])(C)C1)C(=O)C1=C(NC(=O)CCC(=O)N2CCOCC2)C=CC(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30BrN3O4/c1-15-11-16(2)14-26(13-15)22(29)18-12-17(23)3-4-19(18)24-20(27)5-6-21(28)25-7-9-30-10-8-25/h3-4,12,15-16H,5-11,13-14H2,1-2H3,(H,24,27)/t15-,16+

> <INCHI_KEY>
DELARNBPJXTDBD-IYBDPMFKSA-N

> <FORMULA>
C22H30BrN3O4

> <MOLECULAR_WEIGHT>
480.395

> <EXACT_MASS>
479.14196911

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.801516948382643e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
48.03516985597008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl}-4-(morpholin-4-yl)-4-oxobutanamide

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.754784831666667

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.00263915763107

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9320983787841567

> <JCHEM_POLAR_SURFACE_AREA>
78.95

> <JCHEM_REFRACTIVITY>
120.0842

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08582

> <DRUG_GROUPS>
experimental

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

$$$$