Mrv0541 06181311422D          
 
 13 13  0  0  0  0            999 V2000
   14.1230  -10.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8411  -10.5671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4081  -10.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1230   -9.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6933  -10.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4116  -11.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4081   -8.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8343   -8.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6933   -9.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5708  -10.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2668  -10.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5719   -9.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9743  -10.1419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01091

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=CC(C)=C1NC(=O)CN

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6,11H2,1-2H3,(H,12,13)

> <INCHI_KEY>
IXYVBZOSGGJWCW-UHFFFAOYSA-N

> <FORMULA>
C10H14N2O

> <MOLECULAR_WEIGHT>
178.231

> <EXACT_MASS>
178.11061308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9048992072351741

> <JCHEM_AVERAGE_POLARIZABILITY>
19.726234909226346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-N-(2,6-dimethylphenyl)acetamide

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
1.3136691193333332

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.794416202176421

> <JCHEM_PKA_STRONGEST_BASIC>
7.978387085519284

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
54.3631

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01091

> <NAME>
Glycinexylidide (GX)

> <UNII>
D2D932W316

$$$$