Mrv1718011061812242D          

 32 34  0  0  0  0            999 V2000
   -1.8371    0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157    0.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899    0.1668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313    0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371   -0.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817   -0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674   -1.0548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371    1.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907    0.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    0.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481   -1.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    0.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694   -0.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    1.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3448    1.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -1.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    0.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661   -0.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899    1.8258    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436    1.8798    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    0.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674   -1.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996   -0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964   -1.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661    0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964    0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996   -0.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996    0.1668    0.0000 C   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>
DB14720

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)

> <INCHI_KEY>
DQTRREPKGJIABH-UHFFFAOYSA-N

> <FORMULA>
C24H28Br2N2O4

> <MOLECULAR_WEIGHT>
568.306

> <EXACT_MASS>
566.041583

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
52.6009604251542

> <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

> <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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14720

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Brovanexine

> <SYNONYMS>
Brovanexina; Brovanexine; Brovanexinum

> <SALTS>
Brovanexine hydrochloride

$$$$