Mrv0541 06181311422D          
 
 16 16  0  0  0  0            999 V2000
   13.4247  -10.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1408  -10.9890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7117  -10.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4247   -9.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8538  -10.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9988  -10.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7151  -11.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7117   -9.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1341   -9.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5667  -10.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8884   -9.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9988   -9.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2831  -10.5714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9994  -10.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7055  -10.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7118   -8.4957    0.0000 O   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
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01090

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNCC(=O)NC1=C(C)C=CC(O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O2/c1-4-13-7-11(16)14-12-8(2)5-6-10(15)9(12)3/h5-6,13,15H,4,7H2,1-3H3,(H,14,16)

> <INCHI_KEY>
YITCMQBVWIHTTA-UHFFFAOYSA-N

> <FORMULA>
C12H18N2O2

> <MOLECULAR_WEIGHT>
222.2835

> <EXACT_MASS>
222.13682783

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9719013511956763

> <JCHEM_AVERAGE_POLARIZABILITY>
24.655597479683298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(ethylamino)-N-(3-hydroxy-2,6-dimethylphenyl)acetamide

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
1.6254328063496934

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.938800087728103

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.052576091221404

> <JCHEM_PKA_STRONGEST_BASIC>
8.553741605785236

> <JCHEM_POLAR_SURFACE_AREA>
61.36

> <JCHEM_REFRACTIVITY>
65.8672

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01090

> <NAME>
3-Hydroxymonoethylglycinexylidide

$$$$