10783
  -OEChem-03022015173D

 17 17  0     0  0  0  0  0  0999 V2000
   -3.9569    0.0176   -0.0955 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    1.7711    0.1425 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254   -0.3402   -0.2558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    0.1542    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    0.2419    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431   -0.7579    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508    0.1499   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -2.2102    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    0.9736   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884    0.9815    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820   -0.7596    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306   -0.6945   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    1.0719   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985   -2.5304    1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428   -2.4679   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566   -2.7819   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    1.5285   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06470

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CCCl)SC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3

> <INCHI_KEY>
PCLITLDOTJTVDJ-UHFFFAOYSA-N

> <FORMULA>
C6H8ClNS

> <MOLECULAR_WEIGHT>
161.65

> <EXACT_MASS>
161.0065981

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00014987573572874323

> <JCHEM_AVERAGE_POLARIZABILITY>
16.144646029828824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(2-chloroethyl)-4-methyl-1,3-thiazole

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
1.7717514789999997

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.175796423114376

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
40.374300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rabeximod

> <JCHEM_VEBER_RULE>
1

$$$$