7AC
  Mrv0541 02241213182D          

 21 23  0  0  0  0            999 V2000
   -0.9545    1.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    1.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    1.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    1.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034   -0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179    0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940   -0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391    0.4670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391    1.8019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034    2.3720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034    1.5470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545   -0.9280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4 13  3  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  2  0  0  0  0
  6 16  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07239

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=NC2=CC(C#N)=C(C(CN)=C12)C1=C(Cl)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClN4/c1-21-9-20-14-6-10(7-18)15(12(8-19)16(14)21)11-4-2-3-5-13(11)17/h2-6,9H,8,19H2,1H3

> <INCHI_KEY>
YJLVMTVZVJSNHG-UHFFFAOYSA-N

> <FORMULA>
C16H13ClN4

> <MOLECULAR_WEIGHT>
296.754

> <EXACT_MASS>
296.082874143

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0033296111673942

> <JCHEM_AVERAGE_POLARIZABILITY>
30.421208199549767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-1,3-benzodiazole-5-carbonitrile

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.716314727333333

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.51819505826886

> <JCHEM_POLAR_SURFACE_AREA>
67.63

> <JCHEM_REFRACTIVITY>
84.00119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07239

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile

$$$$