Mrv1652306031606042D          

 12 12  0  0  0  0            999 V2000
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    2.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  2  2  0  0  0  0
 11  1  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  1  0  0  0  0
 12  6  1  0  0  0  0
M  RAD  1   9   2
M  END
> <DATABASE_ID>
CHEM042666

> <DATABASE_NAME>
chemdb

> <SMILES>
CO[N]C(=C=O)C1=CSC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N3O2S/c1-11-9-4(2-10)5-3-12-6(7)8-5/h3H,1H3,(H2,7,8)

> <INCHI_KEY>
GIARGDISMZHIOU-UHFFFAOYSA-N

> <FORMULA>
C6H6N3O2S

> <MOLECULAR_WEIGHT>
184.19

> <EXACT_MASS>
184.018072619

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
16.924897022409965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[1-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-oxoethenyl](methoxy)aminyl

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
0.18069945900000017

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.85680474726382

> <JCHEM_PKA_STRONGEST_BASIC>
0.406158772391398

> <JCHEM_POLAR_SURFACE_AREA>
71.41

> <JCHEM_REFRACTIVITY>
55.8663

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[1-(2-imino-3H-1,3-thiazol-4-yl)-2-oxoethenyl](methoxy)aminyl

> <JCHEM_VEBER_RULE>
0

> <NAME>
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl

$$$$