106
  Mrv0541 02231216362D          

 23 25  0  0  0  0            999 V2000
    0.7292   -2.7239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443   -2.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283   -1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428   -1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428   -2.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283   -2.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -2.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -2.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743   -0.6044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572   -1.2314    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -0.4328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876    0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946    0.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    1.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906    1.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356    0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525    2.7057    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    2.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    2.4507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02973

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)\N=N\C1=C2C=C(Br)C=CC2=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H9BrN4O3S/c15-8-1-6-12-11(7-8)13(14(20)17-12)19-18-9-2-4-10(5-3-9)23(16,21)22/h1-7H,(H2,16,21,22)/b19-18+

> <INCHI_KEY>
BWTHJLODYBOEIY-VHEBQXMUSA-N

> <FORMULA>
C14H9BrN4O3S

> <MOLECULAR_WEIGHT>
393.215

> <EXACT_MASS>
391.957873511

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0009425771368680118

> <JCHEM_AVERAGE_POLARIZABILITY>
34.3148775286917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1E)-2-(5-bromo-2-oxo-2H-indol-3-yl)diazen-1-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
1.538467883

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.02527347563881

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7417466335714304

> <JCHEM_POLAR_SURFACE_AREA>
114.30999999999999

> <JCHEM_REFRACTIVITY>
92.91349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02973

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00008

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(5-Bromo-2-Oxo-2h-Indol-3-Ylazo)-Benzenesulfonamide

$$$$