Mrv0541 02241221122D          

 11  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Mn  0  2  0  0  0  0  0  0  0  0  0  0
    2.1214    0.2062    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.0313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    1.0313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -0.2062    0.0000 S   0  5  0  0  0  0  0  0  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  CHG  3   1   2   2  -1  11  -1
M  END
> <DATABASE_ID>
CHEM003480

> <DATABASE_NAME>
chemdb

> <SMILES>
[Mn++].[S-]C(=S)NCCNC([S-])=S

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2S4.Mn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2

> <INCHI_KEY>
YKSNLCVSTHTHJA-UHFFFAOYSA-L

> <FORMULA>
C4H6MnN2S4

> <MOLECULAR_WEIGHT>
265.302

> <EXACT_MASS>
264.879430598

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.935230702710648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
manganese(2+) ion ({2-[(sulfanidylmethanethioyl)amino]ethyl}carbamothioyl)sulfanide

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
1.9688125666666665

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.3376019688627485

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7354489553978434

> <JCHEM_POLAR_SURFACE_AREA>
24.06

> <JCHEM_REFRACTIVITY>
60.75899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
manganese(2+) ion ({2-[(sulfanidylmethanethioyl)amino]ethyl}carbamothioyl)sulfanide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4520

> <NAME>
Maneb

> <CAS>
12427-38-2

> <SYNONYMS>
Carbamodithioic acid, 1,2-ethanediylbis-, manganese c; Manganese ethane-1,2-diyldicarbamodithioate, manganese ethylenebis(dithiocarbamate) (polymeric); Manganese ethylene-1,2-bisdithiocarbamate, polymer; manganese(2+) ion ({2-[(sulfanidylmethanethioyl)amino]ethyl}carbamothioyl)sulfanide; [Ethylenebis(dithiocarbamato)]manganese; [[2-[(dithiocarboxy)amino]ethyl]carbamodithioato]](2-)-kS,kS']manganese

> <TYPES>
Organic Compound; Pesticide; Pollutant; Food Toxin; Synthetic Compound; Fungicide

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