Mrv1572004221604572D          

 23 21  0  0  0  0            999 V2000
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   -2.2149    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0714   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864    1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  3  1  0  0  0  0
 11  9  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  4  1  0  0  0  0
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 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
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 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 11  1  0  0  0  0
 23  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018577

> <DATABASE_NAME>
chemdb

> <SMILES>
O.Cl.Cl.[H]\C(CN(C)C)=C(/C1=CC=C(Br)C=C1)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17BrN2.2ClH.H2O/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;2*1H;1H2/b16-9-;;;

> <INCHI_KEY>
WFUAVXYXJOQWAZ-GVKRCPFFSA-N

> <FORMULA>
C16H21BrCl2N2O

> <MOLECULAR_WEIGHT>
408.16

> <EXACT_MASS>
406.021432

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.378196074304487

> <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 hydrate dihydrochloride

> <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 hydrate dihydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Zimeldine dihydrochloride hydrate

> <CAS>
61129-30-4

$$$$