Mrv0541 04251300592D          

 14 13  0  0  0  0            999 V2000
    2.4750   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -3.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3819

> <DATABASE_NAME>
t3db

> <SMILES>
CCNC(=O)NC(=O)C(=N\OC)\C#N

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+

> <INCHI_KEY>
XERJKGMBORTKEO-VZUCSPMQSA-N

> <FORMULA>
C7H10N4O3

> <MOLECULAR_WEIGHT>
198.1793

> <EXACT_MASS>
198.075290206

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.780844772228857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-2-[(ethylcarbamoyl)amino]-2-oxoethenecarbonimidoyl cyanide

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
0.06612831900000019

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.628273475249717

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.385165972186631

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5566052266416834

> <JCHEM_POLAR_SURFACE_AREA>
103.58000000000001

> <JCHEM_REFRACTIVITY>
46.778000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cymoxanil

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3819

> <NAME>
Cymoxanil

> <CAS>
57966-95-7

> <SYNONYMS>
(2E)-2-Cyano-N-(ethylcarbamoyl)-2-(methoxyimino)acetamide; (2E)-2-Cyano-N-(ethylcarbamoyl)-2-(methoxyimino)ethanamide; (E)-1-(2-Cyano-2-methoxyiminoacetyl)-3-ethylurea; 2-Cyano-N-((ethylamino)carbonyl)-2-(methoxyimino)-acetamide; 2-Cyano-N-[(ethylamino)carbonyl]-2-(methoxyimino)acetamide

> <TYPES>
Organic Compound; Pesticide; Amine; Nitrile; Ether; Amide; Synthetic Compound; Fungicide

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