Mrv1572010291515392D          

 19 19  0  0  0  0            999 V2000
   -0.3572   -0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635    0.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620   -0.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160    0.8294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5160   -0.4167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032   -0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8096   -0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224   -0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5160    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2303    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09288

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O3/c1-4-16(5-2)10-14(18)19-13-8-6-12(7-9-13)15-11(3)17/h6-9H,4-5,10H2,1-3H3,(H,15,17)

> <INCHI_KEY>
QTGAJCQTLIRCFL-UHFFFAOYSA-N

> <FORMULA>
C14H20N2O3

> <MOLECULAR_WEIGHT>
264.325

> <EXACT_MASS>
264.147392512

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.173396974390442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-acetamidophenyl 2-(diethylamino)acetate

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.4233315553333334

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.668609162767098

> <JCHEM_PKA_STRONGEST_BASIC>
6.834623347881453

> <JCHEM_POLAR_SURFACE_AREA>
58.64000000000001

> <JCHEM_REFRACTIVITY>
74.9796

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propacetamol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09288

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Propacetamol

> <SYNONYMS>
Propacetamol

> <INTERNATIONAL_BRANDS>
Pro-dafalgan

> <SALTS>
Propacetamol hydrochloride

$$$$