Mrv1909 01172002422D          

 20 19  0  0  0  0            999 V2000
    4.3629   -0.0504    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113    1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683    0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759    1.4946    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550   -0.1844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599   -1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027    1.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456    1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780   -1.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    2.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466   -1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203    1.0238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666   -1.0189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114   -0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799   -1.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514   -2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286    1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981   -1.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114   -1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001089

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCCNC(C)C(=O)NC1=C(SC=C1C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N2O3S.ClH/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4;/h7,9,14H,5-6H2,1-4H3,(H,15,16);1H

> <INCHI_KEY>
GDWDBGSWGNEMGJ-UHFFFAOYSA-N

> <FORMULA>
C13H21ClN2O3S

> <MOLECULAR_WEIGHT>
320.83

> <EXACT_MASS>
320.0961414

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9795980329529448

> <JCHEM_AVERAGE_POLARIZABILITY>
30.54147076251795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-methyl-3-[2-(propylamino)propanamido]thiophene-2-carboxylate hydrochloride

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
3.2472810526666667

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.611078430441422

> <JCHEM_PKA_STRONGEST_BASIC>
8.6819138839737

> <JCHEM_POLAR_SURFACE_AREA>
67.43

> <JCHEM_REFRACTIVITY>
76.7782

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edaglitazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001089

> <NAME>
Articaine hydrochloride

> <DRUG_DRUGBANK_ID>
DB09009

> <DRUG_NAME>
Articaine

> <CAS_NUMBER>
23964-57-0

> <UNII>
QS9014Q792

$$$$