Mrv1652312081619462D          

 27 27  0  0  0  0            999 V2000
   -1.0230    2.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085    2.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060    2.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085    1.6024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1335    1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085    0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060   -0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060   -1.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -1.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -2.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060   -2.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085   -2.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085   -1.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315   -1.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565   -1.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565    0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315    0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310   -0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435   -1.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435    0.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5165    1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    2.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828    0.0000    0.0000 I   0  5  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
  4  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  CHG  2   4   1  27  -1
M  END
> <DATABASE_ID>
DBSALT001023

> <DATABASE_NAME>
drugbank

> <SMILES>
[I-].CC(C)[N+](C)(CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N2O.HI/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21;/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26);1H

> <INCHI_KEY>
BFSMWENDZZIWPW-UHFFFAOYSA-N

> <FORMULA>
C23H33IN2O

> <MOLECULAR_WEIGHT>
480.434

> <EXACT_MASS>
480.16376

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
41.227692624605154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-carbamoyl-3,3-diphenylpropyl)(methyl)bis(propan-2-yl)azanium iodide

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
0.13792196952825317

> <ALOGPS_LOGS>
-6.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.31484423473715

> <JCHEM_PKA_STRONGEST_BASIC>
-3.336031877848176

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
120.74270000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropamide iodide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001023

> <NAME>
Isopropamide iodide

> <DRUG_DRUGBANK_ID>
DB01625

> <DRUG_NAME>
Isopropamide

> <CAS_NUMBER>
71-81-8

> <UNII>
E0KNA372SZ

$$$$