Mrv0541 08221314112D          

 19 18  0  0  0  0            999 V2000
   -3.8105    0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   -0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816    1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -1.2833    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -1.2833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816    0.3667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -0.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5735    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16  7  1  0  0  0  0
 17 13  2  0  0  0  0
 18  8  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000823

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H19ClN2O2.ClH/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14;/h5-6,9H,3-4,7-8,15H2,1-2H3;1H

> <INCHI_KEY>
SZKQYDBPUCZLRX-UHFFFAOYSA-N

> <FORMULA>
C13H20Cl2N2O2

> <MOLECULAR_WEIGHT>
307.216

> <EXACT_MASS>
306.090183308

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9892021487560965

> <JCHEM_AVERAGE_POLARIZABILITY>
29.39998859601159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 4-amino-2-chlorobenzoate hydrochloride

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.4841019340000003

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.96155163061007

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
75.1048

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000823

> <NAME>
Chloroprocaine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01161

> <DRUG_NAME>
Chloroprocaine

> <CAS_NUMBER>
3858-89-7

> <UNII>
LT7Z1YW11H

$$$$