HDU
  Mrv0541 02231216162D          

 20 22  0  0  0  0            999 V2000
   -3.0087   -2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017   -1.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497   -2.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468   -1.1439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398   -0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849   -0.1878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -1.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -1.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741   -0.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779   -0.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617    1.0233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617    1.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    2.1033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079    1.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329    1.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906    1.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906    1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    0.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  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
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02538

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NC1=NC(=CC=N1)C1=C(C)N=C2C=CC=CN12

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N5O/c1-9-13(19-8-4-3-5-12(19)16-9)11-6-7-15-14(18-11)17-10(2)20/h3-8H,1-2H3,(H,15,17,18,20)

> <INCHI_KEY>
ZCRPPLDDHBLUES-UHFFFAOYSA-N

> <FORMULA>
C14H13N5O

> <MOLECULAR_WEIGHT>
267.2859

> <EXACT_MASS>
267.112010063

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.012522088146012017

> <JCHEM_AVERAGE_POLARIZABILITY>
28.297761655954766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)acetamide

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
0.8369824340000005

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.020895763963582

> <JCHEM_PKA_STRONGEST_BASIC>
5.106585104572933

> <JCHEM_POLAR_SURFACE_AREA>
72.18

> <JCHEM_REFRACTIVITY>
76.6429

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02538

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01718

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[4-(2-Methylimidazo[1,2-a]Pyridin-3-Yl)-2-Pyrimidinyl]Acetamide

$$$$