691952
  -OEChem-10051721143D

 23 24  0     0  0  0  0  0  0999 V2000
    1.9636    1.1102    0.5882 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574   -0.9449   -0.6247 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    1.0456   -0.8221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603   -0.4583    1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739   -0.1670    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386   -0.3687    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305   -1.2015   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521    1.1396    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830   -1.3454   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653   -0.9293   -0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869    1.4117   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437    0.3774   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524    0.3304   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281    0.2100    2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422   -1.4659    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678   -2.2239    0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523    1.9553    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618   -2.3732   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764   -1.7346   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596    2.4291   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5272    0.5894   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302    2.0305   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9422    0.6234   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  2  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08114

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC=C(CC2=CC=CC=C2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2S/c11-10-12-7-9(13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,12)

> <INCHI_KEY>
FJIMLXBJUVLMMN-UHFFFAOYSA-N

> <FORMULA>
C10H10N2S

> <MOLECULAR_WEIGHT>
190.265

> <EXACT_MASS>
190.05646902

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.020309994307116993

> <JCHEM_AVERAGE_POLARIZABILITY>
20.001653092208127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-benzyl-1,3-thiazol-2-amine

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.7115960943333333

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.436272303325868

> <JCHEM_PKA_STRONGEST_BASIC>
5.316621124847538

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
55.1154

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$