Mrv1652306031606032D          

 13 14  0  0  0  0            999 V2000
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    3.2361    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
M  CHG  1  13  -1
M  END
> <DATABASE_ID>
CHEM042645

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=CC(=CC=C1)N1N=NN=C1[S-]

> <INCHI_IDENTIFIER>
InChI=1S/C7H7N5S/c8-5-2-1-3-6(4-5)12-7(13)9-10-11-12/h1-4H,8H2,(H,9,11,13)/p-1

> <INCHI_KEY>
RGALEZGQSYLWSN-UHFFFAOYSA-M

> <FORMULA>
C7H6N5S

> <MOLECULAR_WEIGHT>
192.22

> <EXACT_MASS>
192.034939967

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
18.06001623541138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[1-(3-aminophenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanide

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
0.9592013846666665

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.568578974268887

> <JCHEM_PKA_STRONGEST_BASIC>
4.029132266348728

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
52.3387

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[1-(3-aminophenyl)-1,2,3,4-tetrazol-5-yl]sulfanide

> <JCHEM_VEBER_RULE>
0

> <NAME>
[1-(3-aminophenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanide

$$$$