Mrv1533004241521112D          

 25 27  0  0  0  0            999 V2000
    2.8882   -4.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -4.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632   -4.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -4.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -5.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557   -6.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007   -6.9686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -6.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -6.1840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -7.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703   -7.5498    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854   -8.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403   -9.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729   -9.4868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945   -9.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396   -8.2173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792   -9.2568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507  -10.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376  -10.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353  -10.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068  -11.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915  -11.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045  -10.8286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330  -10.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -9.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05969

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB05969

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SNS-032

$$$$