Mrv1909 01172002412D          

 19 19  0  0  0  0            999 V2000
   -1.1112    1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684    0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    1.4946    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551   -0.1844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932    0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026    1.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456    1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780   -1.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    2.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533   -1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    1.0238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666   -1.0189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115   -0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799   -1.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485   -2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286    1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982   -1.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115   -1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09009

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N2O3S/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)

> <INCHI_KEY>
QTGIAADRBBLJGA-UHFFFAOYSA-N

> <FORMULA>
C13H20N2O3S

> <MOLECULAR_WEIGHT>
284.374

> <EXACT_MASS>
284.119463206

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <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

> <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>
DB09009

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Articaine

> <SYNONYMS>
Articaína; Articaine; Articainum

> <PRODUCTS>
4% Astracaine Dental With Epinephrine 1:200,000 (0.005mg/ml); 4% Astracaine Dental With Epinephrine Forte 1:100,000 (0.01mg/ml); Articadent; Articaine; Articaine HCl and Epinephrine; Articaine Hydrochloride and Epinephrine; Articaine Hydrochloride and Epinephrine Bitartrate Injection; Orabloc; Orabloc 1:100,000; Orabloc 1:200,000; Posicaine N; Posicaine Sp; Septanest N; Septanest Sp; Septocaine; Septocaine and Epinephrine; Ultacan; Ultacan Forte; Ultracaine D-S Forte Injection; Ultracaine D-S Injection; Ultracaine DS Forte Inj; Ultracaine DS Inj; Zorcaine

> <INTERNATIONAL_BRANDS>
Septanest; Septocaine; Ultracaine

> <SALTS>
Articaine hydrochloride

$$$$