Mrv1718003271815572D          

 29 31  0  0  0  0            999 V2000
    4.2275   -0.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -0.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424   -1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6563   -0.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6505   -0.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9348    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729   -1.3746    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4802   -0.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789   -1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939   -1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103   -1.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642   -1.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501   -1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -1.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935   -1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077   -1.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225   -1.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2366   -1.1173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9514   -1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360   -0.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6656   -1.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3728   -1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921    0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161    0.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    1.0142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595    0.9242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
  4  7  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8  9  2  0  0  0  0
 17 18  1  0  0  0  0
  4  5  1  0  0  0  0
 18 19  1  0  0  0  0
  9 10  1  0  0  0  0
 19 20  1  0  0  0  0
  2  3  1  0  0  0  0
 19 21  1  0  0  0  0
 10 11  2  0  0  0  0
 20 22  1  0  0  0  0
 11 25  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24  8  1  0  0  0  0
  5  6  2  0  0  0  0
  9 12  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 26  1  1  0  0  0  0
  1  2  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03888

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CCCCCCOC1=CC2=C(C=C1)C(=NN2C)C1=CC=C(Br)C=C1)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C24H30BrN3O/c1-4-15-27(2)16-7-5-6-8-17-29-21-13-14-22-23(18-21)28(3)26-24(22)19-9-11-20(25)12-10-19/h4,9-14,18H,1,5-8,15-17H2,2-3H3

> <INCHI_KEY>
FNZKIJOTNKEJBF-UHFFFAOYSA-N

> <FORMULA>
C24H30BrN3O

> <MOLECULAR_WEIGHT>
456.419

> <EXACT_MASS>
455.157225244

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
49.90684655944159

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.32

> <JCHEM_LOGP>
6.280494886999999

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.417815842169272

> <JCHEM_POLAR_SURFACE_AREA>
30.29

> <JCHEM_REFRACTIVITY>
136.0331

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C24H30brN3O

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03888

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02737

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Allyl-6-{[3-(4-bromophenyl)-1-methyl-1H-indazol-6-yl]oxy}-N-methyl-1-hexanamine

$$$$