Mrv0541 02241215402D          

 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>
DB13009

> <DATABASE_NAME>
drugbank

> <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_NEUTRAL_MICROSPECIES_CHARGE>
-0.00010373587121109279

> <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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.947962791374733

> <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>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13009

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Carbendazim

$$$$