Mrv1572004221603512D          

 17 16  0  0  0  0            999 V2000
   -3.7510    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    0.1031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    0.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -0.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  2  0  0  0  0
 11  3  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  4  0  0  0
 15 13  2  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000962

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N2O.ClH/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2;/h5-8,11,14H,4,9H2,1-3H3,(H,15,16);1H

> <INCHI_KEY>
BJPJNTKRKALCPP-UHFFFAOYSA-N

> <FORMULA>
C13H21ClN2O

> <MOLECULAR_WEIGHT>
256.77

> <EXACT_MASS>
256.134241

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.20547203763781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-methylphenyl)-2-(propylamino)propanimidic acid hydrochloride

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
0.9467192373194309

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5244641228677738

> <JCHEM_PKA_STRONGEST_BASIC>
9.045447420424058

> <JCHEM_POLAR_SURFACE_AREA>
44.620000000000005

> <JCHEM_REFRACTIVITY>
68.61810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prilocaine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000962

> <NAME>
Prilocaine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00750

> <DRUG_NAME>
Prilocaine

> <CAS_NUMBER>
1786-81-8

> <UNII>
MJW015BAPH

$$$$