9952773
  -OEChem-12152013053D

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    2.7097   -0.3517   -1.0456 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996   -0.1719   -2.8563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -0.3885    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -1.1770   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    1.0430    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9030   -0.8347   -1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529   -2.3496    1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5063   -3.3878    1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427    1.8289   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878    1.6474    1.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443    3.2192   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -0.7587   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539   -0.5803   -2.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036   -0.4263   -1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892    3.0377    1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176    3.8236    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7561   -3.6958    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231    4.0603   -1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -0.2559   -3.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238   -0.0029    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -0.0611    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1533    0.7504    1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463   -0.9262   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317    0.6955    1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7246   -0.9813   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3172   -0.1703    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0875    1.3612   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128    1.0490    2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863   -0.9989    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549   -0.6284   -2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4305    4.9057    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3621   -2.7952    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3719   -4.4446    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4884   -4.0861   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0835    3.5929   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5561    4.2010   -2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5568    1.4337    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -1.5963   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9935    1.3274    2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3359   -1.6607   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903   -0.2142    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16108

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=NC(=C(S1)C1=CC(NC(=O)C2=CC=CC=C2)=NC=C1)C1=CC=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28)

> <INCHI_KEY>
HEKAIDKUDLCBRU-UHFFFAOYSA-N

> <FORMULA>
C24H21N3OS

> <MOLECULAR_WEIGHT>
399.51

> <EXACT_MASS>
399.140533482

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.332233799249821e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
44.674284762430105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-yl}benzamide

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
6.114737608333335

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.892736220326155

> <JCHEM_PKA_STRONGEST_BASIC>
2.3656121933207848

> <JCHEM_POLAR_SURFACE_AREA>
54.88

> <JCHEM_REFRACTIVITY>
118.74980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$