Mrv1572010291515422D          

 20 19  0  0  0  0            999 V2000
    0.7110   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639   -0.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389   -0.4183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1029   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221    0.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -0.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750    0.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 17  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001284

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O3.ClH/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);1H

> <INCHI_KEY>
WGTYJNGARJPYKG-UHFFFAOYSA-N

> <FORMULA>
C14H21ClN2O3

> <MOLECULAR_WEIGHT>
300.78

> <EXACT_MASS>
300.1240702

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.498476170662617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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>
58.64

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001284

> <NAME>
Propacetamol hydrochloride

> <DRUG_DRUGBANK_ID>
DB09288

> <DRUG_NAME>
Propacetamol

> <CAS_NUMBER>
66532-86-3

> <UNII>
SH41QYH8E5

$$$$