Mrv1909 02102017462D          

 16 17  0  0  0  0            999 V2000
   -1.4054   -0.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1199   -0.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -1.6862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1199   -1.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909   -1.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909   -0.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343   -1.6862    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0728   -0.4487    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054    0.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379   -0.4487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179   -1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054    0.8611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198    1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    1.6862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929   -1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -0.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  2  4  2  0  0  0  0
  7  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  1  2  0  0  0  0
  5  6  1  0  0  0  0
  6 16  1  0  0  0  0
  9  8  1  0  0  0  0
 11  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 11 15  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  3  0  0  0  0
M  END
> <DATABASE_ID>
DB08620

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(CN2CCS\C2=N/C#N)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-

> <INCHI_KEY>
HOKKPVIRMVDYPB-UVTDQMKNSA-N

> <FORMULA>
C10H9ClN4S

> <MOLECULAR_WEIGHT>
252.723

> <EXACT_MASS>
252.023644705

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.16963610493046e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
24.48132821734153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]amino}formonitrile

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
2.0570506973333327

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.6214545051050222

> <JCHEM_POLAR_SURFACE_AREA>
52.28

> <JCHEM_REFRACTIVITY>
67.04530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxyminocycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08620

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thiacloprid

> <SYNONYMS>
(Z)-thiacloprid

$$$$