SX4
  Mrv0541 02241214112D          

 24 26  0  0  0  0            999 V2000
   -1.9064    1.1817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    1.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648    2.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    3.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671    2.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044    2.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475    0.4169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1149    0.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -0.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024   -0.3677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175   -1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -0.9489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531   -1.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -1.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -1.2076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681   -2.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037   -3.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812   -3.8774    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -3.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091   -2.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    0.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  1  0  0  0
  9 24  1  6  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 14  2  0  0  0  0
 16 17  1  0  0  0  0
 17 23  2  0  0  0  0
 17 18  1  0  0  0  0
 19 16  2  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 21 20  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08580

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CC2=C(Cl)C=CC=C2)CCCN1C(=O)C1=CC(Br)=CC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C18H18BrClN2O/c19-13-7-8-17(21)15(11-13)18(23)22-9-3-5-14(22)10-12-4-1-2-6-16(12)20/h1-2,4,6-8,11,14H,3,5,9-10,21H2/t14-/m1/s1

> <INCHI_KEY>
JEGGWFHNKPRKTO-CQSZACIVSA-N

> <FORMULA>
C18H18BrClN2O

> <MOLECULAR_WEIGHT>
393.705

> <EXACT_MASS>
392.029103562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9760058782041647e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
36.82381608581419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-bromo-2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]aniline

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.943808448333334

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.2959354470225253

> <JCHEM_POLAR_SURFACE_AREA>
46.33

> <JCHEM_REFRACTIVITY>
98.63660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08580

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-bromo-2-{[(2R)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carbonyl}aniline

$$$$