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
   -0.8406   -0.2912    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
    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
   -0.1261    0.1213    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
    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  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 10  1  0  0  0  0
 17 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000724

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N3O.ClH/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17);1H

> <INCHI_KEY>
ABTXGJFUQRCPNH-UHFFFAOYSA-N

> <FORMULA>
C13H22ClN3O

> <MOLECULAR_WEIGHT>
271.786

> <EXACT_MASS>
271.145140048

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9912106335665788

> <JCHEM_AVERAGE_POLARIZABILITY>
27.773295501891415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-[2-(diethylamino)ethyl]benzamide hydrochloride

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
0.9508966536666662

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.751574908923944

> <JCHEM_PKA_STRONGEST_BASIC>
9.044348080073618

> <JCHEM_POLAR_SURFACE_AREA>
58.36

> <JCHEM_REFRACTIVITY>
72.24980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000724

> <NAME>
Procainamide hydrochloride

> <DRUG_DRUGBANK_ID>
DB01035

> <DRUG_NAME>
Procainamide

> <CAS_NUMBER>
614-39-1

> <UNII>
SI4064O0LX

$$$$