4BG
  Mrv0541 02241213122D          

 19 20  0  0  0  0            999 V2000
    2.9577   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722   -0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722   -1.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577   -1.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -1.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143   -0.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146   -0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998    0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146    1.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291    0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    1.0230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581    0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581   -0.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725    1.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870    0.6105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07099

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC(=O)NC1=CC=C(OCC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N2O2/c16-10-15(18)17-13-6-8-14(9-7-13)19-11-12-4-2-1-3-5-12/h1-9H,10-11,16H2,(H,17,18)

> <INCHI_KEY>
YJPUATSIKWOSST-UHFFFAOYSA-N

> <FORMULA>
C15H16N2O2

> <MOLECULAR_WEIGHT>
256.2997

> <EXACT_MASS>
256.121177766

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9049009345382653

> <JCHEM_AVERAGE_POLARIZABILITY>
28.399346686914733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-N-[4-(benzyloxy)phenyl]acetamide

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.8536281923333333

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.988666216921706

> <JCHEM_PKA_STRONGEST_BASIC>
7.978403639137624

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
75.35650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07099

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[4-(benzyloxy)phenyl]glycinamide

$$$$