Mrv0541 06201410472D          

 19 19  0  0  0  0            999 V2000
    3.1406   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4648   -1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0351    0.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281    0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1418   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8955   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7129   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0671   -1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840   -0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7129    0.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4540   -2.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8517   -2.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476   -0.3264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  4  0  0  0
 15 12  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18  4  1  0  0  0  0
 18 13  1  0  0  0  0
 19  7  1  0  0  0  0
 19 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043538

> <DATABASE_NAME>
chemdb

> <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>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.800813059088995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(methoxycarbonyl)-4-methylthiophen-3-yl]-2-(propylamino)propanimidic acid

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
0.9551475814068912

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.420687824194913

> <JCHEM_PKA_STRONGEST_BASIC>
8.91146087608256

> <JCHEM_POLAR_SURFACE_AREA>
70.92

> <JCHEM_REFRACTIVITY>
77.5333

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carticaine

> <JCHEM_VEBER_RULE>
0

> <NAME>
articaine

> <CAS>
23964-58-1

$$$$