Mrv1718010261720132D          

 16 17  0  0  0  0            999 V2000
    2.2501    6.0027    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598    3.2977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    4.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160    4.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    6.0027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01823

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(CN2CCN=C2NN=O)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10ClN5O/c10-8-2-1-7(5-12-8)6-15-4-3-11-9(15)13-14-16/h1-2,5H,3-4,6H2,(H,11,13,16)

> <INCHI_KEY>
BGJQJWBDOOIKPP-UHFFFAOYSA-N

> <FORMULA>
C9H10ClN5O

> <MOLECULAR_WEIGHT>
239.66

> <EXACT_MASS>
239.0573877

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.622469565483687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-5-{[2-(nitrosoamino)-4,5-dihydro-1H-imidazol-1-yl]methyl}pyridine

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.2389117736666666

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.890760571586235

> <JCHEM_PKA_STRONGEST_BASIC>
7.176681269949773

> <JCHEM_POLAR_SURFACE_AREA>
69.94999999999999

> <JCHEM_REFRACTIVITY>
61.9977

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-5-{[2-(nitrosoamino)-4,5-dihydroimidazol-1-yl]methyl}pyridine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01823

> <NAME>
1H-Imidazol-2-amine, 1-((6-chloro-3-pyridinyl)methyl)-4,5-dihydro-N-nitroso-

$$$$