Mrv1652306031606042D          

 13 13  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
    1.2352    0.6294    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
    0.5678    1.9393    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
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 Cl  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    1.9393    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
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 12  1  1  0  0  0  0
 12 10  1  0  0  0  0
 13  2  1  0  0  0  0
 13  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042667

> <DATABASE_NAME>
chemdb

> <SMILES>
CO\N=C(/C(Cl)=O)C1=CSC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6ClN3O2S/c1-12-10-4(5(7)11)3-2-13-6(8)9-3/h2H,1H3,(H2,8,9)/b10-4-

> <INCHI_KEY>
QKHSVCVOAOCXSN-WMZJFQQLSA-N

> <FORMULA>
C6H6ClN3O2S

> <MOLECULAR_WEIGHT>
219.64

> <EXACT_MASS>
218.9869253

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
19.474822572436217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl chloride

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
1.3273872416666666

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.958282857255222

> <JCHEM_PKA_STRONGEST_BASIC>
0.5089155369276216

> <JCHEM_POLAR_SURFACE_AREA>
74.54

> <JCHEM_REFRACTIVITY>
62.21730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-(2-imino-3H-1,3-thiazol-4-yl)(methoxyimino)acetyl chloride

> <JCHEM_VEBER_RULE>
0

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

$$$$