Mrv1909 12152018162D          

 26 28  0  0  0  0            999 V2000
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   -6.6389   -3.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8185   -3.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3335   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5131   -2.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281   -1.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -1.9386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9559   -1.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -1.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7952   -2.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 22 23  2  0  0  0  0
  8 23  1  0  0  0  0
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  6 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  3 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16243

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(C)C(CN2C=C(C(=O)NCCO)C3=NC=C(C)C=C23)=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25)

> <INCHI_KEY>
VDRYGTNDKXIPSK-UHFFFAOYSA-N

> <FORMULA>
C18H21N5O3

> <MOLECULAR_WEIGHT>
355.398

> <EXACT_MASS>
355.164439556

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0016482834056088106

> <JCHEM_AVERAGE_POLARIZABILITY>
37.42936731638598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-hydroxyethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
1.1941398119999995

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.570995746694402

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.419543397966784

> <JCHEM_PKA_STRONGEST_BASIC>
3.9372911303528495

> <JCHEM_POLAR_SURFACE_AREA>
102.16

> <JCHEM_REFRACTIVITY>
97.3935

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16243

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TBA-7371

$$$$