Mrv1652306031606362D          

 14 14  0  0  0  0            999 V2000
    1.7639   -3.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706   -1.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212    0.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13  2  1  0  0  0  0
  9 13  1  4  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043105

> <DATABASE_NAME>
chemdb

> <SMILES>
CCON=C(C(O)=O)C1=NSC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N4O3S/c1-2-13-9-3(5(11)12)4-8-6(7)14-10-4/h2H2,1H3,(H,11,12)(H2,7,8,10)

> <INCHI_KEY>
UFTDZEXQFNFPFR-UHFFFAOYSA-N

> <FORMULA>
C6H8N4O3S

> <MOLECULAR_WEIGHT>
216.22

> <EXACT_MASS>
216.031711308

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.730474411624666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(ethoxyimino)-2-(5-imino-4,5-dihydro-1,2,4-thiadiazol-3-yl)acetic acid

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
1.367554924

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.2009811627127736

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9685583024588613

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9639989434228847

> <JCHEM_POLAR_SURFACE_AREA>
107.13000000000001

> <JCHEM_REFRACTIVITY>
60.32460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(ethoxyimino)(5-imino-4H-1,2,4-thiadiazol-3-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,2,4-Thiadiazole-3-acetic acid, 5-amino-a-(ethoxyimino)-, (aZ)-

> <CAS>
75028-24-9

$$$$