Mrv1652312081619112D          

 30 30  0  0  0  0            999 V2000
   -0.9363    2.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    1.6665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926    0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926   -1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -2.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926   -2.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -2.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699   -1.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699    0.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449    0.3185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301   -1.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    0.3185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926    2.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4408   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4408    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4408    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000899

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(O)=O.CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=N1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N3O.H3O4P/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;1-5(2,3)4/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25);(H3,1,2,3,4)

> <INCHI_KEY>
CGDDQFMPGMYYQP-UHFFFAOYSA-N

> <FORMULA>
C21H32N3O5P

> <MOLECULAR_WEIGHT>
437.477

> <EXACT_MASS>
437.20795814

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
38.93118932106436

> <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; phosphoric acid

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.4684364846666664

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <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>
59.22

> <JCHEM_REFRACTIVITY>
102.30020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disopyramide; phosphoric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000899

> <NAME>
Disopyramide phosphate

> <DRUG_DRUGBANK_ID>
DB00280

> <DRUG_NAME>
Disopyramide

> <CAS_NUMBER>
22059-60-5

> <UNII>
N6BOM1935W

$$$$