Mrv1572010191517272D          

 26 27  0  0  0  0            999 V2000
   -2.3988   -0.3390    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8930    1.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    2.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -1.6307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    0.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   -0.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8851    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -0.4685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5629   -1.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937    0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494   -1.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330   -0.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -2.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766    0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206   -2.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319    0.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723    0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    1.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197    1.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377    0.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809    1.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975    2.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282    2.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -0.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2330    0.8626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  8  6  1  6  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  7 22  1  0  0  0  0
  7 24  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09207

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(C)C1=C(Br)C=C(C(=O)N([H])[C@@H]2CN(C)CCN(CC)C2)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H27BrN4O2/c1-5-22-7-6-21(3)10-12(11-22)20-17(23)13-8-14(18)15(19-2)9-16(13)24-4/h8-9,12,19H,5-7,10-11H2,1-4H3,(H,20,23)/t12-/m1/s1

> <INCHI_KEY>
DALSFUWTAOKVTF-GFCCVEGCSA-N

> <FORMULA>
C17H27BrN4O2

> <MOLECULAR_WEIGHT>
399.333

> <EXACT_MASS>
398.131739

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.04006049574988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-bromo-N-[(6R)-1-ethyl-4-methyl-1,4-diazepan-6-yl]-2-methoxy-4-(methylamino)benzamide

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.4137607889999992

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.780861120068572

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.643108408598899

> <JCHEM_PKA_STRONGEST_BASIC>
8.316146645468184

> <JCHEM_POLAR_SURFACE_AREA>
56.84

> <JCHEM_REFRACTIVITY>
102.80089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-bromo-N-[(6R)-1-ethyl-4-methyl-1,4-diazepan-6-yl]-2-methoxy-4-(methylamino)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09207

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AS-8112

$$$$