JNO
  Mrv0541 02241213482D          

 27 30  0  0  0  0            999 V2000
   -2.6154    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    4.0275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535    3.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055    2.6298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7465    3.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916    2.2867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703    1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887    0.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436    1.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -0.0672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788   -0.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -1.4649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759   -2.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829   -1.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378   -1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0858   -0.5087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637   -3.1175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926   -3.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781   -4.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -4.1975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -3.5300    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 27  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08026

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)CN1CCC(CC1)NC1=NC(=CC=N1)C1=CN=C2C=CC=CN12

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N7O/c1-20-18(27)13-25-10-6-14(7-11-25)23-19-21-8-5-15(24-19)16-12-22-17-4-2-3-9-26(16)17/h2-5,8-9,12,14H,6-7,10-11,13H2,1H3,(H,20,27)(H,21,23,24)

> <INCHI_KEY>
AJLILYAPRHIFAS-UHFFFAOYSA-N

> <FORMULA>
C19H23N7O

> <MOLECULAR_WEIGHT>
365.4322

> <EXACT_MASS>
365.196408393

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5576367405564602

> <JCHEM_AVERAGE_POLARIZABILITY>
39.54103181372056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(4-{imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
-0.13779708766666776

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.418210611295336

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.819723044050395

> <JCHEM_PKA_STRONGEST_BASIC>
7.073317018983399

> <JCHEM_POLAR_SURFACE_AREA>
87.45

> <JCHEM_REFRACTIVITY>
105.63680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08026

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide

$$$$