Mrv0541 08251413512D          

 21 22  0  0  0  0            999 V2000
   -1.8212    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    5.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    5.3289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 14  7  1  4  0  0  0
 14 12  2  0  0  0  0
 15  9  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  4  0  0  0
 16 13  2  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20  1  1  0  0  0  0
 20 13  1  0  0  0  0
 21  2  1  0  0  0  0
 21  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0980

> <DATABASE_NAME>
t3db

> <SMILES>
COC(O)=NC1=NC2=CC=CC=C2N1C(O)=NCCSC

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N4O3S/c1-20-13(19)16-11-15-9-5-3-4-6-10(9)17(11)12(18)14-7-8-21-2/h3-6H,7-8H2,1-2H3,(H,14,18)(H,15,16,19)

> <INCHI_KEY>
ZCAHBOURBFRXOT-UHFFFAOYSA-N

> <FORMULA>
C13H16N4O3S

> <MOLECULAR_WEIGHT>
308.356

> <EXACT_MASS>
308.094311088

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.30197804427788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[hydroxy(methoxy)methylidene]amino}-N-[2-(methylsulfanyl)ethyl]-1H-1,3-benzodiazole-1-carboximidic acid

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
3.19400408914204

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.800198187293594

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.511666654101948

> <JCHEM_PKA_STRONGEST_BASIC>
2.569792199760604

> <JCHEM_POLAR_SURFACE_AREA>
92.23

> <JCHEM_REFRACTIVITY>
82.73929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[hydroxy(methoxy)methylidene]amino}-N-[2-(methylsulfanyl)ethyl]-1,3-benzodiazole-1-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0980

> <NAME>
Mecarbinzid

> <CAS>
27386-64-7

> <SYNONYMS>
Caswell No. 075A; RCRA waste no. U271

> <TYPES>
Organic Compound; Pesticide; Ether; Carbamate; Lachrymator; Synthetic Compound

$$$$