3025986
  -OEChem-10061700043D

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    1.3072   -2.4047    1.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9262   -1.6124   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930    0.2187    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974    1.5949    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713    2.4304   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB05969

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)C1=CN=C(CSC2=CN=C(NC(=O)C3CCNCC3)S2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)

> <INCHI_KEY>
OUSFTKFNBAZUKL-UHFFFAOYSA-N

> <FORMULA>
C17H24N4O2S2

> <MOLECULAR_WEIGHT>
380.53

> <EXACT_MASS>
380.134068377

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
42.67525783738394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
1.890117872922845

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.852902323597077

> <JCHEM_PKA_STRONGEST_BASIC>
10.064845954893986

> <JCHEM_POLAR_SURFACE_AREA>
80.05000000000001

> <JCHEM_REFRACTIVITY>
101.29309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$