1035
  Mrv0541 02231215112D          

 17 17  0  0  0  0            999 V2000
    1.6500    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01035

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N3O/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)

> <INCHI_KEY>
REQCZEXYDRLIBE-UHFFFAOYSA-N

> <FORMULA>
C13H21N3O

> <MOLECULAR_WEIGHT>
235.3253

> <EXACT_MASS>
235.168462309

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9912106335665788

> <JCHEM_AVERAGE_POLARIZABILITY>
27.68502934628004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01035

> <SECONDARY_ACCESSION_NUMBERS>
APRD00509

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Procainamide

> <SYNONYMS>
p-Amino-N-(2-diethylaminoethyl)benzamide; p-Aminobenzoic diethylaminoethylamide; Procainamida; Procainamide; Procaïnamide; Procainamidum

> <PRODUCTS>
Apo-procainamide Cap 250mg; Apo-procainamide Cap 375mg; Apo-procainamide Cap 500mg; Procainamide Hci; Procainamide Hydrochloride; Procainamide Hydrochloride Injection USP; Procainamide-250 Cap 250mg; Procainamide-375 Cap 375mg; Procainamide-500 Cap 500mg; Procan SR; Procanbid; Pronestyl; Pronestyl Cap 250mg; Pronestyl Cap 375mg; Pronestyl Cap 500mg; Pronestyl Inj 100mg/ml; Pronestyl-SR; Pronestyl-SR Tab 500mg

> <INTERNATIONAL_BRANDS>
Biocoryl; Procan; Procapan

> <SALTS>
Procainamide hydrochloride

$$$$