R04
  Mrv0541 02231215592D          

 28 30  0  0  0  0            999 V2000
   -5.4744   -1.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7600   -1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0455   -1.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -1.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165   -1.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1876   -1.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731   -1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731   -0.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413   -0.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    0.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558    1.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    2.0281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    2.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    0.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703   -0.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -0.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904    1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    1.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494    1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7043    0.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    0.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453    0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -1.2539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5113    0.6745    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    2.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -0.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02139

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CC=C)C\C=C\COC1=CC2=C(C=C1F)C(=NN2C)C1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23BrFN3O/c1-4-11-26(2)12-5-6-13-28-21-15-20-18(14-19(21)24)22(25-27(20)3)16-7-9-17(23)10-8-16/h4-10,14-15H,1,11-13H2,2-3H3/b6-5+

> <INCHI_KEY>
YDWPQZUWZDRRSE-AATRIKPKSA-N

> <FORMULA>
C22H23BrFN3O

> <MOLECULAR_WEIGHT>
444.34

> <EXACT_MASS>
443.100853225

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9729928760643188

> <JCHEM_AVERAGE_POLARIZABILITY>
44.844595099830286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2E)-4-{[3-(4-bromophenyl)-5-fluoro-1-methyl-1H-indazol-6-yl]oxy}but-2-en-1-yl](methyl)(prop-2-en-1-yl)amine

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
5.483952756666666

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.556585031001731

> <JCHEM_POLAR_SURFACE_AREA>
30.29

> <JCHEM_REFRACTIVITY>
127.8561

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02139

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02738

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2e)-N-Allyl-4-{[3-(4-Bromophenyl)-5-Fluoro-1-Methyl-1h-Indazol-6-Yl]Oxy}-N-Methyl-2-Buten-1-Amine

$$$$