86418
  -OEChem-10051722123D

 27 28  0     0  0  0  0  0  0999 V2000
   -4.9980   -1.1150   -1.2394 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0436   -2.7423    0.4187 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7457   -1.1607   -0.9471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    1.2298    0.5901 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    1.0597   -0.8907 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404   -0.8148    0.4652 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0055   -1.6054   -0.0629 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4965    0.7035   -0.1638 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767    2.4898   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    0.8354    1.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    2.4397   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669    0.4708    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514    0.2908    0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474   -1.0578    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811    1.1281    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797   -1.5325   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670   -0.6193   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973    3.3444    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201    2.5489   -0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319    1.7025    2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431    0.1099    2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    2.6816   -2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    3.1511   -0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -1.1584    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669   -1.7569    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545    2.1935    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752   -2.5879   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  2  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <DATABASE_ID>
DB11421

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YWTYJOPNNQFBPC-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
[O-][N+](=O)\N=C1/NCCN1CC1=CC=C(Cl)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)

> <INCHI_KEY>
YWTYJOPNNQFBPC-UHFFFAOYSA-N

> <FORMULA>
C9H10ClN5O2

> <MOLECULAR_WEIGHT>
255.66

> <EXACT_MASS>
255.0523023

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.173407849389736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
1.1011878993333335

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.38791763789361

> <JCHEM_PKA_STRONGEST_BASIC>
5.284902941618015

> <JCHEM_POLAR_SURFACE_AREA>
86.34

> <JCHEM_REFRACTIVITY>
63.748999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imidacloprid

> <JCHEM_VEBER_RULE>
0

$$$$