Mrv0541 02241205012D          

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -3.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -2.2945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -2.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -1.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.4180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    1.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    2.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    3.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    3.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 13 11  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0971

> <DATABASE_NAME>
t3db

> <SMILES>
Cl.CNC(=O)OC1=CC=CC(=C1)N=CN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N3O2.ClH/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3;/h4-8H,1-3H3,(H,12,15);1H

> <INCHI_KEY>
MYPKGPZHHQEODQ-UHFFFAOYSA-N

> <FORMULA>
C11H16ClN3O2

> <MOLECULAR_WEIGHT>
257.717

> <EXACT_MASS>
257.093104478

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.003822644681666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(dimethylamino)methylidene]amino}phenyl N-methylcarbamate hydrochloride

> <JCHEM_LOGP>
1.0769151696666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.771621613389783

> <JCHEM_PKA_STRONGEST_BASIC>
8.88855257730159

> <JCHEM_POLAR_SURFACE_AREA>
53.93

> <JCHEM_REFRACTIVITY>
63.618199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
formetanate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0971

> <NAME>
Formetanate hydrochloride

> <CAS>
23422-53-9

> <SYNONYMS>
Carzol; Carzol 92SP; Carzol SP; Caswell No. 465B; Formetanate HCL; Formetanate monohydrochloride; Formetanic acid hydrochloride; Morton EP 332; Nor-AM EP 332; RCRA waste no. P198

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Insecticide; Carbamate; Synthetic Compound

$$$$