4754
  -OEChem-10051720223D

 26 26  0     0  0  0  0  0  0999 V2000
    3.0091    0.4863   -0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285    1.4017    0.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882   -0.7132    0.0527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -0.4111   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    0.1919   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128    0.9190   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907   -1.4398   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447    1.2205   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -1.1382   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287   -0.4424    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702    0.3021    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687    0.1757    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849   -0.5525    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    1.7682   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -2.4808   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656    2.2583   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -1.9682   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102   -0.9385    1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -1.1943   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115   -1.7060    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6313    0.8204   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176    1.0674    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034   -0.3827    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441   -1.1635   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6018    0.1693    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824   -1.1934    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03783

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=CC=C(NC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)

> <INCHI_KEY>
CPJSUEIXXCENMM-UHFFFAOYSA-N

> <FORMULA>
C10H13NO2

> <MOLECULAR_WEIGHT>
179.2157

> <EXACT_MASS>
179.094628665

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0488955411279557e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
19.820611782174087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-ethoxyphenyl)acetamide

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.4100928723333332

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.978986347794306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.237178123843566

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
52.1328

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$