Mrv1902 03111901082D          

 19 20  0  0  0  0            999 V2000
   -0.3906    0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343    0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8468   -0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274    1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650    1.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468    1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101   -1.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718    1.0798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -1.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8468   -1.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795   -1.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795   -2.5163    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476    1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476    2.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906    1.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795    1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795    0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274    2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5 14  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  4  1  0  0  0  0
 15 19  2  0  0  0  0
 16  4  2  0  0  0  0
 17  9  1  0  0  0  0
 18  9  1  0  0  0  0
 19 16  1  0  0  0  0
 12 10  2  0  0  0  0
  5 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04832

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB04832

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Zimelidine

> <SYNONYMS>
(Z)-3-(4'-Bromophenyl)-3-(3''-pyridyl)dimethylallylamine; (Z)-zimelidine; cis-zimelidine; Zimeldina; Zimeldine; Zimeldinum

> <SALTS>
Zimelidine hydrochloride

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