Mrv1652310201623342D          

 36 41  0  0  0  0            999 V2000
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   -0.3759   -3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -3.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801   -3.1991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516   -4.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372   -4.4185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053   -4.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727   -3.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264   -4.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127   -5.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452   -5.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915   -5.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4529   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2695   -0.9224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    1.3686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626    2.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5146    1.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4527    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12186

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(SC(=N1)C1=CC=CN=C1)C(=O)NC1=CC=CC=C1C1=CN2C(CN3CCOCC3)=CSC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C26H24N6O2S2/c1-17-23(36-25(28-17)18-5-4-8-27-13-18)24(33)29-21-7-3-2-6-20(21)22-15-32-19(16-35-26(32)30-22)14-31-9-11-34-12-10-31/h2-8,13,15-16H,9-12,14H2,1H3,(H,29,33)

> <INCHI_KEY>
LAMQVIQMVKWXOC-UHFFFAOYSA-N

> <FORMULA>
C26H24N6O2S2

> <MOLECULAR_WEIGHT>
516.64

> <EXACT_MASS>
516.140216385

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
54.73964836446322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-N-(2-{3-[(morpholin-4-yl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)-2-(pyridin-3-yl)-1,3-thiazole-5-carboxamide

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.2908088663333332

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.202241852255247

> <JCHEM_PKA_STRONGEST_BASIC>
5.891424827992098

> <JCHEM_POLAR_SURFACE_AREA>
84.65

> <JCHEM_REFRACTIVITY>
163.8335

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-N-{2-[3-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl}-2-(pyridin-3-yl)-1,3-thiazole-5-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12186

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SRT-2104

$$$$