22690393
  -OEChem-10051720563D

 35 36  0     0  0  0  0  0  0999 V2000
    1.5671    0.6423   -0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5611   -1.5774   -0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9873    0.7034    0.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999   -1.0763    0.0038 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.6341   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746   -0.4600   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971    0.6571   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923    0.6877    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867    1.8723    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137   -0.5430   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813    1.8876    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085   -0.5277   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908   -0.3334   -1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435   -0.4232    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7756   -0.1704   -1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284   -0.2600    1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8701   -0.3905    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4444   -0.1336    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3144    0.0792    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -1.2387    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246   -1.1740   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620    2.8100    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   -1.5226   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4011    2.8421    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884   -1.4961   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815   -0.3578   -2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7972   -0.5178    2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096    1.6293    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3333   -0.0712   -2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2492   -0.2305    2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5227   -0.0062    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5024    0.7155   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4854    0.6613    0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1683   -0.7586    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0804   -1.5836   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 17  2  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  3 28  1  0  0  0  0
  4 19  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07099

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YJPUATSIKWOSST-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$