R88
  Mrv0541 02241214062D          

 25 27  0  0  0  0            999 V2000
    1.3226    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    3.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064    3.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226    1.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064   -0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064   -1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208   -1.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208   -2.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353   -3.0549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498   -2.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353   -3.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228   -4.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064    1.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226    4.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370    4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515    4.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081   -0.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -4.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    4.7826    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7515    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370    3.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  2  0  0  0  0
  1 25  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08458

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C\C=C\COC1=CC=C(C=C1)C(=O)C1=CC=C(Br)C=C1)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22BrNO2/c1-23(19-10-11-19)14-2-3-15-25-20-12-6-17(7-13-20)21(24)16-4-8-18(22)9-5-16/h2-9,12-13,19H,10-11,14-15H2,1H3/b3-2+

> <INCHI_KEY>
JAZMZJDLZUDIDG-NSCUHMNNSA-N

> <FORMULA>
C21H22BrNO2

> <MOLECULAR_WEIGHT>
400.309

> <EXACT_MASS>
399.0833916

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9895724729874938

> <JCHEM_AVERAGE_POLARIZABILITY>
41.07930021290523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2E)-4-[4-(4-bromobenzoyl)phenoxy]but-2-en-1-yl]-N-methylcyclopropanamine

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
5.0551049453333325

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.977266282372563

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
106.26840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08458

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMINO]BUT-2-ENYL}OXY)PHENYL]METHANONE

$$$$