Mrv0541 02231217102D          

 26 28  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   -1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -1.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4948   -1.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7498   -2.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5567   -2.6091    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.1977   -3.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3908   -2.8791    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 17 20  1  0  0  0  0
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 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03771

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CC=C)C\C=C\COC1=CC2=C(C=C1)C(=CO2)C1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22BrNO2/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3/b5-4+

> <INCHI_KEY>
KCNKJCHARANTIP-SNAWJCMRSA-N

> <FORMULA>
C22H22BrNO2

> <MOLECULAR_WEIGHT>
412.32

> <EXACT_MASS>
411.0833916

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9729900731804425

> <JCHEM_AVERAGE_POLARIZABILITY>
42.62916890806565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2E)-4-{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy}but-2-en-1-yl](methyl)(prop-2-en-1-yl)amine

> <ALOGPS_LOGP>
6.00

> <JCHEM_LOGP>
5.667785957333335

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.556584999516982

> <JCHEM_POLAR_SURFACE_AREA>
25.61

> <JCHEM_REFRACTIVITY>
111.62170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03771

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02740

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Allyl-{4-[3-(4-Bromo-Phenyl)-Benzofuran-6-Yloxy]-but-2-Enyl}-Methyl-Amine

$$$$