Mrv1572004161621552D          

 15 15  0  0  0  0            999 V2000
   -0.1467    3.1768    0.0000 C   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
    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
   -0.0997    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
   -0.8843    0.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    0.3323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    0.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614   -0.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    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
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 H   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  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  8  2  0  0  0  0
 11  8  2  0  0  0  0
 12  1  1  0  0  0  0
 12  6  1  0  0  0  0
 13  3  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM000926

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C1\SSC(N)=C1C(=O)OC)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/b3-2-

> <INCHI_KEY>
IAWCIGLAQKOOTG-IHWYPQMZSA-N

> <FORMULA>
C6H6N2O4S2

> <MOLECULAR_WEIGHT>
234.24

> <EXACT_MASS>
233.976899029

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
20.107799843836936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (3Z)-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>
19.827803783388593

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.015167117893604

> <JCHEM_PKA_STRONGEST_BASIC>
-7.074374869169597

> <JCHEM_POLAR_SURFACE_AREA>
98.14

> <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 (5Z)-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; Human Neurotoxin

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