Mrv1718011061812262D          

 33 34  0  0  0  0            999 V2000
   -1.8368    0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155    0.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897    0.1667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3312    0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155    1.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368   -0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614    0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813   -0.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671   -1.0546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368    1.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4903    0.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476   -1.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5489    0.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688   -0.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5489    1.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447    1.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186   -1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417    0.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656   -0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897    1.8256    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431    1.8795    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1935    0.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671   -1.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989   -0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9958   -1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656    0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9958    0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6989   -0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6989    0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -1.9685    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8 19  1  0  0  0  0
  9  6  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  1  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17  4  2  0  0  0  0
 18  7  1  0  0  0  0
 19 18  2  0  0  0  0
 20 15  2  0  0  0  0
 21  9  1  0  0  0  0
 22  5  1  0  0  0  0
 23 16  1  0  0  0  0
 24 11  1  0  0  0  0
 25  9  1  0  0  0  0
 26 15  1  0  0  0  0
 27 21  1  0  0  0  0
 28 21  1  0  0  0  0
 29 24  1  0  0  0  0
 30 28  1  0  0  0  0
 31 27  1  0  0  0  0
 32 30  1  0  0  0  0
  5 10  2  0  0  0  0
 31 32  1  0  0  0  0
 11  8  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002815

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=C(OC(C)=O)C=CC(=C1)C(=O)NC1=C(CN(C)C2CCCCC2)C=C(Br)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C24H28Br2N2O4.ClH/c1-15(29)32-21-10-9-16(12-22(21)31-3)24(30)27-23-17(11-18(25)13-20(23)26)14-28(2)19-7-5-4-6-8-19;/h9-13,19H,4-8,14H2,1-3H3,(H,27,30);1H

> <INCHI_KEY>
GOPILTWRTSSNPV-UHFFFAOYSA-N

> <FORMULA>
C24H29Br2ClN2O4

> <MOLECULAR_WEIGHT>
604.76

> <EXACT_MASS>
602.018261

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
52.61506508469614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2,4-dibromo-6-{[cyclohexyl(methyl)amino]methyl}phenyl)carbamoyl]-2-methoxyphenyl acetate hydrochloride

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
5.792892879666667

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.06687852219379

> <JCHEM_PKA_STRONGEST_BASIC>
8.797830136334158

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
133.98960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2,4-dibromo-6-{[cyclohexyl(methyl)amino]methyl}phenyl)carbamoyl]-2-methoxyphenyl acetate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002815

> <NAME>
Brovanexine hydrochloride

> <DRUG_DRUGBANK_ID>
DB14720

> <DRUG_NAME>
Brovanexine

> <CAS_NUMBER>
54340-60-2

> <UNII>
51I4IS0SMG

$$$$