Mrv0541 02231214352D          
 
 26 26  0  0  0  0            999 V2000
   18.2793  -11.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2793  -12.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9904  -10.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5264  -10.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9904  -12.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7434  -11.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8153  -11.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5264   -9.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7434  -12.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0624  -10.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4545  -12.4233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3513  -11.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2074  -12.0050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6402  -10.7501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9185  -12.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4545  -11.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8348  -11.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6402   -9.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3513   -9.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8873  -11.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1762  -10.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4651  -11.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540  -10.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0011  -11.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2900  -10.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5789  -11.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
  6  9  2  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00308

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3

> <INCHI_KEY>
ALOBUEHUHMBRLE-UHFFFAOYSA-N

> <FORMULA>
C20H36N2O3S

> <MOLECULAR_WEIGHT>
384.576

> <EXACT_MASS>
384.244663718

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9976976496233508

> <JCHEM_AVERAGE_POLARIZABILITY>
46.453461419374094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-{4-[ethyl(heptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
2.5426521951915055

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.462657225568147

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.720054597587202

> <JCHEM_PKA_STRONGEST_BASIC>
10.396987315808701

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
109.18159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00308

> <SECONDARY_ACCESSION_NUMBERS>
APRD01025

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ibutilide

> <SYNONYMS>
Ibutilid; Ibutilida; Ibutilide; Ibutilidum; N-(4-{4-[ethyl(heptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide

> <PRODUCTS>
Corvert; Ibutilide Fumarate

> <SALTS>
Ibutilide fumarate

$$$$