Mrv0541 09251317272D          

 25 26  0  0  0  0            999 V2000
   -3.4473    0.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -0.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    1.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329    1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033   -3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -3.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00280

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=NC=CC=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)

> <INCHI_KEY>
UVTNFZQICZKOEM-UHFFFAOYSA-N

> <FORMULA>
C21H29N3O

> <MOLECULAR_WEIGHT>
339.4745

> <EXACT_MASS>
339.231062565

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997188471320729

> <JCHEM_AVERAGE_POLARIZABILITY>
38.818754198814055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[bis(propan-2-yl)amino]-2-phenyl-2-(pyridin-2-yl)butanamide

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.4684364846666664

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.190354871132648

> <JCHEM_PKA_STRONGEST_BASIC>
10.419003409368996

> <JCHEM_POLAR_SURFACE_AREA>
59.220000000000006

> <JCHEM_REFRACTIVITY>
102.3002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00280

> <SECONDARY_ACCESSION_NUMBERS>
APRD00507

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Disopyramide

> <SYNONYMS>
Disopiramida; Disopyramide; Disopyramidum

> <PRODUCTS>
Disopyramide Phosphate; Disopyramide Phosphate ER; Norpace; Norpace CR; Norpace CR 150mg; Norpace Cap 100mg; Norpace Cap 150mg; Rythmodan; Rythmodan Cap 100mg; Rythmodan Cap 150mg; Rythmodan Capsules 100mg; Rythmodan Capsules 150mg; Rythmodan LA Tab 250mg; Rythmodan-LA; Rythmodan-LA 250mg

> <INTERNATIONAL_BRANDS>
Dicorantil; Isorythm; Lispine; Ritmodan

> <SALTS>
Disopyramide phosphate

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