Mrv1909 12152018032D          

 32 36  0  0  0  0            999 V2000
    5.3942   -4.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587   -3.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8123   -3.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050   -4.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7231   -2.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026   -2.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466   -2.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   -1.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905   -1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550   -0.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -0.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504   -0.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045   -1.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629   -2.2585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304   -1.7736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754   -0.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603   -0.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -0.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657    0.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302    1.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097    1.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629   -3.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504   -3.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754   -3.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399    0.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    0.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959   -0.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725   -1.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2080   -2.2601    0.0000 N   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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 18 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 26  1  0  0  0  0
 11 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  9 29  1  0  0  0  0
  7 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  5 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16064

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(O)C1=CC(NC2=CC(OC3=CN(N=C3C3CCOCC3)C3CC3)=CC=N2)=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H29N5O3/c1-24(2,30)21-13-17(5-9-25-21)27-22-14-19(6-10-26-22)32-20-15-29(18-3-4-18)28-23(20)16-7-11-31-12-8-16/h5-6,9-10,13-16,18,30H,3-4,7-8,11-12H2,1-2H3,(H,25,26,27)

> <INCHI_KEY>
PNPFMWIDAKQFPY-UHFFFAOYSA-N

> <FORMULA>
C24H29N5O3

> <MOLECULAR_WEIGHT>
435.528

> <EXACT_MASS>
435.227039814

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.1775034911282271

> <JCHEM_AVERAGE_POLARIZABILITY>
47.88006660513611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[(4-{[1-cyclopropyl-3-(oxan-4-yl)-1H-pyrazol-4-yl]oxy}pyridin-2-yl)amino]pyridin-2-yl}propan-2-ol

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
2.834024259333333

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.511776365009927

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.915528995974396

> <JCHEM_PKA_STRONGEST_BASIC>
6.329335184401346

> <JCHEM_POLAR_SURFACE_AREA>
94.32

> <JCHEM_REFRACTIVITY>
131.74239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-02 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>
DB16064

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
LY-3200882

$$$$