Mrv1652307282022152D          

 14 15  0  0  0  0            999 V2000
    1.0521   -0.3641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    0.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617    0.0399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093   -1.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473   -2.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   -2.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666   -1.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093    1.0117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    1.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    2.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851    1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0521    2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0942

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)NC1=NC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)

> <INCHI_KEY>
TWFZGCMQGLPBSX-UHFFFAOYSA-N

> <FORMULA>
C9H9N3O2

> <MOLECULAR_WEIGHT>
191.1867

> <EXACT_MASS>
191.069476547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.46332015286911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-(1H-1,3-benzodiazol-2-yl)carbamate

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.8007555073333332

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.947962791374731

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.699461258315827

> <JCHEM_PKA_STRONGEST_BASIC>
4.277316683438969

> <JCHEM_POLAR_SURFACE_AREA>
67.01

> <JCHEM_REFRACTIVITY>
50.9284

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbendazim

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0942

> <NAME>
Carbendazim

> <CAS>
10605-21-7

> <SYNONYMS>
1H-Benzimidazol-2-yl-carbamic acid, methyl ester; 1H-Benzimidazol-2-ylcarbamic acid methyl ester; 1H-Benzimidazol-2-ylcarbamic acid, methyl ester; 1H-Benzimidazole-2-carbamic acid, methyl ester; 2-(Carbomethoxyamino)benzimidazole; 2-(Methoxy-carbonylamino)-benzimidazol; 2-(Methoxycarbamoyl)benzimidazole; 2-(Methoxycarbonylamino)-benzimidazole; 2-(Methoxycarbonylamino)benzimidazole; 2-(Methoxycarboxamido)benzimidazole; 2-Benzimidazolecarbamic acid, methyl ester; 2-Bezimidazolecarbamic acid methyl ester; 2-MBC; 2-Methyl benzimidazolecarbamate; 2-[(Methoxycarbonyl)amino]benzimidazole; A 118 (Pesticide); Agrizim; Antibac MF; Battal; Bavistan; Bavistin; Bavistin 25SD; Bavistin 3460; Bavistin 50SD; Bavistin FL; Bavistine; BCM; BCM (fungicide); Bengard; Benzimidazole carbamate de methyle; Benzimidazole-2-carbamic acid, methyl ester; Benzimidazolecarbamate methyl ester; Benzimidazolecarbamic; Bercema-bitosen; Bitosen; BMC; BMC?; BMK; BMK (fungicide); Carbamic acid, 1H-benzimidazol-2-yl-, methyl ester; Carbamic acid, 1H-benzimidazolyl-, methyl ester; Carbamic acid, N-1H-benzimidazol-2-yl-, methyl ester; Carben VL; Carbendazime; Carbendazin; Carbendazine; Carbendazol; Carbendazol, JMAF; Carbendazole; Carbendazym; Carbendazyme; Custos; Delsene; Delsene 10; Derosal; Derosal 60PM; Equitdazin; Falicarben; Funaben; Funaben 3; Funaben 50; Fungisol; Fungoxan; Garbenda; Ipo y; Jkatein; Jkstein; Karben; Karben flo stefes; Karben stefes flo; Kemdazin; Kid pest project (carbendazim) (see also carbendazim); Kolfugo; Kolfugo 25 FW; Kolfugo 25FW; Kolfugo extra; MBC; Mecarzole; Medamine; Mekarzole; Methoxybenzimidazole-2-carbamic acid; Methyl 1H-benzimidazol-2-ylcarbamate; Methyl 1H-benzimidazol-2-ylcarbamate (9CI); Methyl 1H-benzimidazol-2-ylcarbamate, 9CI; Methyl 1H-benzimidazole-2-carbamate; Methyl 1H-benzimidazolylcarbamate; Methyl 2-benzimidazil carbamate; Methyl 2-benzimidazolecarbamate; Methyl 2-benzimidazolylcarbamate; Methyl benzimidazol-2-ylcarbamate; Methyl benzimidazolecarbamate; Methyl benzimidazolylcarbamate; Methyl N-2-benzimidazolecarbamate; Methyl-2-benzimidazole carbamate; Methyl-N-(2-benzimidazolyl)carbamate; Methylbenzimidazole-2-ylcarbamate; MYCO; Olgin; Olgin (fungicide); Pillarstin; Preparation G 665; Preventol BCM; Protek; Sarfun; SPIN; Spin (pesticide); Stein; Stempor; Subeej; Supercarb; Thicoper; Triticol; Zhiweiling

> <TYPES>
Organic Compound; Pesticide; Ether; Carbamate; Food Toxin; Metabolite; Lachrymator; Synthetic Compound

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