28871
  -OEChem-10061700173D

 34 36  0     0  0  0  0  0  0999 V2000
    5.7263    2.6512   -0.3210 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212   -1.6474    0.6835 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924   -4.0054    0.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -3.0068   -1.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571    0.7530   -0.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066    0.0545    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487   -1.2599    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918    0.6805    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830   -0.0444    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -2.2880    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667    0.3314    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613    0.6394   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698    1.3314    1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5295    1.6778    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397   -0.6521   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    1.2490   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174    1.9410    1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244   -3.1151   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870    1.8996   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8666    2.0411   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4767   -0.2888   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8401    1.0578   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509   -2.9837    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -1.8149    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241    0.1366   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.3729    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895    2.4623    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9216   -1.7145   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190    1.2088   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557    2.4445    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1499    3.0896   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2348   -1.0534   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8810    1.3407   -0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912   -4.5349   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 18  1  0  0  0  0
  3 34  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 20  1  0  0  0  0
 14 27  1  0  0  0  0
 15 21  2  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13217

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CC1=C(N=C(S1)C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H12ClNO2S/c18-13-8-6-11(7-9-13)16-14(10-15(20)21)22-17(19-16)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21)

> <INCHI_KEY>
JIEKMACRVQTPRC-UHFFFAOYSA-N

> <FORMULA>
C17H12ClNO2S

> <MOLECULAR_WEIGHT>
329.8

> <EXACT_MASS>
329.0277275

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
34.003054413830604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(4-chlorophenyl)-2-phenyl-1,3-thiazol-5-yl]acetic acid

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
5.064116919

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.822468937746024

> <JCHEM_PKA_STRONGEST_BASIC>
1.2980271937852597

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
97.02869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fentiazac

> <JCHEM_VEBER_RULE>
0

$$$$