Mrv0541 08261312252D          

 18 17  0  0  0  0            999 V2000
   -3.6984   -0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840   -1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840    0.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695   -1.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173   -0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    0.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    0.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    0.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884   -0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463    1.3588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695   -0.2912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884   -1.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    0.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6856    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
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000551

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N2O2.ClH/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3;1H

> <INCHI_KEY>
HCBIBCJNVBAKAB-UHFFFAOYSA-N

> <FORMULA>
C13H21ClN2O2

> <MOLECULAR_WEIGHT>
272.771

> <EXACT_MASS>
272.129155633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9892303926212889

> <JCHEM_AVERAGE_POLARIZABILITY>
27.329341672314303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 4-aminobenzoate hydrochloride

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.880057257666666

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.961552083859328

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
70.30000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000551

> <NAME>
Procaine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00721

> <DRUG_NAME>
Procaine

> <CAS_NUMBER>
51-05-8

> <UNII>
95URV01IDQ

$$$$