Mrv0541 02241205002D          

 24 25  0  0  0  0            999 V2000
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   -0.2063   -1.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348   -0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479   -0.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -0.7384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    0.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693    0.6817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818    1.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269    2.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789    2.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859    2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    1.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888    1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750    0.4041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895   -0.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039    0.4041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2474   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9618    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6763   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3908    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1052    0.8166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D0952

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)NC1=NC2=CC=CC=C2N1C(=O)NCCCCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N5O3/c1-24-16(23)20-14-19-12-8-4-5-9-13(12)21(14)15(22)18-11-7-3-2-6-10-17/h4-5,8-9H,2-3,6-7,11H2,1H3,(H,18,22)(H,19,20,23)

> <INCHI_KEY>
MKZGVGOBXZJKGV-UHFFFAOYSA-N

> <FORMULA>
C16H19N5O3

> <MOLECULAR_WEIGHT>
329.3538

> <EXACT_MASS>
329.148789499

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.69066435411284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-{1-[(5-cyanopentyl)carbamoyl]-1H-1,3-benzodiazol-2-yl}carbamate

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.9614385950000002

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.968058901169197

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.455368566888747

> <JCHEM_PKA_STRONGEST_BASIC>
0.23130143884790055

> <JCHEM_POLAR_SURFACE_AREA>
109.03999999999999

> <JCHEM_REFRACTIVITY>
87.49239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-{1-[(5-cyanopentyl)carbamoyl]-1,3-benzodiazol-2-yl}carbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0952

> <NAME>
Cypendazole

> <CAS>
28559-00-4

> <SYNONYMS>
Cypendazol; Methyl 1-(5-cyanopentylcarbamoyl)benzimidazol-2-ylcarbamate

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

$$$$