665
  Mrv0541 02241213162D          

 23 25  0  0  0  0            999 V2000
    1.9817   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   -0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5840    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555    0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556   -1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   -0.2482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8681    0.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006   -0.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332   -0.5453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917    0.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -1.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7287   -1.1395    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310   -0.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1156   -0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740    0.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894    0.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9484   -0.6611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  6  0  0  0
  9 23  1  1  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 22  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07192

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CN(C2CCCCC2)C(=O)C1)C(=O)NC1=CC=CC(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21BrN2O2/c18-13-5-4-6-14(10-13)19-17(22)12-9-16(21)20(11-12)15-7-2-1-3-8-15/h4-6,10,12,15H,1-3,7-9,11H2,(H,19,22)/t12-/m0/s1

> <INCHI_KEY>
MVPIURCUINFSAB-LBPRGKRZSA-N

> <FORMULA>
C17H21BrN2O2

> <MOLECULAR_WEIGHT>
365.265

> <EXACT_MASS>
364.078640573

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9446585808270692e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
35.19530475564014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.0250437953333336

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.694701439544763

> <JCHEM_PKA_STRONGEST_BASIC>
-1.124288006080483

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
90.15480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07192

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S)-N-(3-BROMOPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE

$$$$