Mrv0541 09051316012D          

 24 26  0  0  0  0            999 V2000
    3.4722    0.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740   -1.9816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    1.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740   -0.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305    0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795    0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5307   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1182   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1182   -0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    2.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431    1.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682   -2.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
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 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 19  2  0  0  0  0
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 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01238

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(CO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O2/c1-13-4-9-17-20-19(15-7-5-14(12-23)6-8-15)16(22(17)11-13)10-18(24)21(2)3/h4-9,11,23H,10,12H2,1-3H3

> <INCHI_KEY>
MKLBTYQCCMFWQI-UHFFFAOYSA-N

> <FORMULA>
C19H21N3O2

> <MOLECULAR_WEIGHT>
323.3889

> <EXACT_MASS>
323.163376931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.023880868506791088

> <JCHEM_AVERAGE_POLARIZABILITY>
36.09045452516145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[4-(hydroxymethyl)phenyl]-6-methylimidazo[1,2-a]pyridin-3-yl}-N,N-dimethylacetamide

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
1.7368556646666664

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.93197653186987

> <JCHEM_PKA_STRONGEST_BASIC>
5.388547508724674

> <JCHEM_POLAR_SURFACE_AREA>
57.84

> <JCHEM_REFRACTIVITY>
95.3584

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01238

> <NAME>
Methoxyzolpidem derivative (M3)

> <UNII>
8752TT8SS0

$$$$