LZ3
  Mrv0541 02241213532D          

 22 24  0  0  0  0            999 V2000
   14.9615    3.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7685    3.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0235    2.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5225    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2370    2.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2370    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5225    0.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8081    2.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3205    3.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5385    1.7902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0235    1.1228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8996    4.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6447    5.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1967    5.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0037    5.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2586    4.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9418    6.5523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6868    7.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7264    6.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1572    6.2973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7066    4.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8081    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 22  1  0  0  0  0
  8 22  2  0  0  0  0
 10 11  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08133

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC=C(NC(=O)C2=NNC3=C2C=CC=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N4O3S/c15-22(20,21)10-7-5-9(6-8-10)16-14(19)13-11-3-1-2-4-12(11)17-18-13/h1-8H,(H,16,19)(H,17,18)(H2,15,20,21)

> <INCHI_KEY>
MNHPHKFLWAPNOV-UHFFFAOYSA-N

> <FORMULA>
C14H12N4O3S

> <MOLECULAR_WEIGHT>
316.335

> <EXACT_MASS>
316.06301096

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002564676056779275

> <JCHEM_AVERAGE_POLARIZABILITY>
31.29103398920471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.3800735893333331

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.398532642097166

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.694699745640452

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5675902412259963

> <JCHEM_POLAR_SURFACE_AREA>
117.93999999999998

> <JCHEM_REFRACTIVITY>
83.39249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08133

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide

$$$$