5365247
  -OEChem-03101921093D

 36 37  0     0  0  0  0  0  0999 V2000
   -5.9872    0.2794   -0.3297 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7148    2.6165    0.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8956   -2.9928    0.9368 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121    0.2300    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    1.6238    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    1.3810    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    0.2421    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178   -0.9863    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538   -0.0726    1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014    0.5676   -1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657    2.1604   -1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208    2.8835    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -1.2367   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677   -1.8647    1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408   -0.0615    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883    0.5789   -1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081    0.2642   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708   -2.3874   -1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795   -3.2254   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582    2.0009    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580    0.6977    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    2.2559    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228   -0.3273    2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726    0.8150   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    2.0755   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717    1.2053   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031    2.8967   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148    3.6631   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7461    1.9899    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310    3.2577    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319   -0.5665   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7945   -1.7053    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1652   -0.3089    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7144    0.8352   -2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5805   -2.6218   -2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603   -4.1357   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
 10 16  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04832

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OYPPVKRFBIWMSX-SXGWCWSVSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3/b16-9-

> <INCHI_KEY>
OYPPVKRFBIWMSX-SXGWCWSVSA-N

> <FORMULA>
C16H17BrN2

> <MOLECULAR_WEIGHT>
317.23

> <EXACT_MASS>
316.057512

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.935501916614633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2Z)-3-(4-bromophenyl)-3-(pyridin-3-yl)prop-2-en-1-yl]dimethylamine

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.5088370323333335

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.615206433244522

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
93.93790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zimelidine

> <JCHEM_VEBER_RULE>
1

$$$$