Mrv0541 02241204332D          

 14 14  0  0  0  0            999 V2000
    3.4175    0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 O   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
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 S   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
    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 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  CHG  2  12   1  13  -1
M  END
> <DATABASE_ID>
T3D1076

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C1=C(N)SSC1=C[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O4S2/c1-12-6(9)4-3(2-8(10)11)13-14-5(4)7/h2H,7H2,1H3

> <INCHI_KEY>
IAWCIGLAQKOOTG-UHFFFAOYSA-N

> <FORMULA>
C6H6N2O4S2

> <MOLECULAR_WEIGHT>
234.253

> <EXACT_MASS>
233.97689807

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.05004494527214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 5-amino-3-(nitromethylidene)-3H-1,2-dithiole-4-carboxylate

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
0.4172134306666664

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.6582321973596281

> <JCHEM_POLAR_SURFACE_AREA>
98.13999999999999

> <JCHEM_REFRACTIVITY>
64.63050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-amino-5-(nitromethylidene)-1,2-dithiole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1076

> <NAME>
Methyl (5Z)-3-amino-5-(nitromethylidene)dithiole-4-carboxylate

> <CAS>
78649-93-1

> <SYNONYMS>
Methyl (3Z)-5-amino-3-(nitromethylene)-3H-1,2-dithiole-4-carboxylate

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Ester; Nitromethylene; Synthetic Compound

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