Mrv1652306031608482D          

 17 18  0  0  0  0            999 V2000
    1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    5.5902    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    1.5907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    3.0428    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14  5  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  4  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17  8  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045059

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(N=C(O)C2=CNC(=N)S2)C(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10ClN3OS/c1-6-3-2-4-7(12)9(6)15-10(16)8-5-14-11(13)17-8/h2-5H,1H3,(H2,13,14)(H,15,16)

> <INCHI_KEY>
VVOXTERFTAJMAA-UHFFFAOYSA-N

> <FORMULA>
C11H10ClN3OS

> <MOLECULAR_WEIGHT>
267.73

> <EXACT_MASS>
267.0233108

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
26.171581402130244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-chloro-6-methylphenyl)-2-imino-2,3-dihydro-1,3-thiazole-5-carboximidic acid

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.3608986401149217

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.096214748060284

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.59356214463945

> <JCHEM_PKA_STRONGEST_BASIC>
16.234976721646795

> <JCHEM_POLAR_SURFACE_AREA>
68.47

> <JCHEM_REFRACTIVITY>
83.49380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-chloro-6-methylphenyl)-2-imino-3H-1,3-thiazole-5-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Amino-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamide

> <CAS>
302964-24-5

$$$$