1625
  Mrv0541 02231215362D          

 26 27  0  0  0  0            999 V2000
    6.1876    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4896   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB01625

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N2O/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)/p+1

> <INCHI_KEY>
JTPUMZTWMWIVPA-UHFFFAOYSA-O

> <FORMULA>
C23H33N2O

> <MOLECULAR_WEIGHT>
353.5209

> <EXACT_MASS>
353.259288688

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999995617823

> <JCHEM_AVERAGE_POLARIZABILITY>
41.27910866295459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
0.13792196952825317

> <ALOGPS_LOGS>
-6.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.31484423473715

> <JCHEM_PKA_STRONGEST_BASIC>
-3.336031877848175

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
120.74270000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01625

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Isopropamide

> <SYNONYMS>
Isopropamide

> <PRODUCTS>
Stelabid Forte; Stelabid No 1; Stelabid No 2

> <SALTS>
Isopropamide chloride; Isopropamide iodide

$$$$