Mrv1909 04232020132D          

 22 24  0  0  0  0            999 V2000
   -2.0178   -1.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703   -2.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595   -2.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592   -0.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570   -0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039   -1.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156   -0.4780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177   -1.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693   -2.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793   -2.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401   -1.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878   -0.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294   -2.7933    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -2.8184    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    0.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    0.7607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7425    1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    1.9941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484    0.3429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  2  3  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  3  6  2  0  0  0  0
  2 14  1  0  0  0  0
  8  7  1  0  0  0  0
 11 15  1  0  0  0  0
  7  5  1  0  0  0  0
  7 16  1  0  0  0  0
  6  9  1  0  0  0  0
 16 17  1  0  0  0  0
  1  2  2  0  0  0  0
 17 18  1  0  0  0  0
  5  4  2  0  0  0  0
 18 19  1  0  0  0  0
  8  9  2  0  0  0  0
 19 20  1  0  0  0  0
  4  1  1  0  0  0  0
 19 21  1  0  0  0  0
  9 10  1  0  0  0  0
 17 22  1  6  0  0  0
M  END
> <DATABASE_ID>
DB01731

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C[C@H](O)CN1C2=CC=C(Br)C=C2C2=C1C=CC(Br)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H18Br2N2O/c1-20(2)9-13(22)10-21-16-5-3-11(18)7-14(16)15-8-12(19)4-6-17(15)21/h3-8,13,22H,9-10H2,1-2H3/t13-/m0/s1

> <INCHI_KEY>
XUBJEDZHBUPBKL-ZDUSSCGKSA-N

> <FORMULA>
C17H18Br2N2O

> <MOLECULAR_WEIGHT>
426.146

> <EXACT_MASS>
423.978588502

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9919920844705664

> <JCHEM_AVERAGE_POLARIZABILITY>
38.44292507398307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(3,6-dibromo-9H-carbazol-9-yl)-3-(dimethylamino)propan-2-ol

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
4.240376586

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.411828868671597

> <JCHEM_PKA_STRONGEST_BASIC>
9.092990840443393

> <JCHEM_POLAR_SURFACE_AREA>
28.4

> <JCHEM_REFRACTIVITY>
97.5961

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01731

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03245

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-wiskostatin

$$$$