1289
  Mrv0541 02231215222D          

 31 33  0  0  0  0            999 V2000
    8.0632    0.4174    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0632    2.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6507    1.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4757   -0.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052   -3.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830   -4.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4922    2.8924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4922    2.0674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7777    0.8299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907   -2.4702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -4.5282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9047    4.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0797    4.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4191    4.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5653    4.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2355    3.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7488    3.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7777    1.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3487    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9198   -0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342    0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3487   -0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052   -2.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9198    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907   -3.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763   -3.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226   -3.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -3.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  5 27  2  0  0  0  0
  6 11  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 18  1  0  0  0  0
 10 24  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01289

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=NO1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N5O5S/c1-15-14-18(23-30-15)19(26)21-11-10-16-6-8-17(9-7-16)31(28,29)24-20(27)22-25-12-4-2-3-5-13-25/h6-9,14H,2-5,10-13H2,1H3,(H,21,26)(H2,22,24,27)

> <INCHI_KEY>
ZKUDBRCEOBOWLF-UHFFFAOYSA-N

> <FORMULA>
C20H27N5O5S

> <MOLECULAR_WEIGHT>
449.524

> <EXACT_MASS>
449.173289689

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9988443230548638

> <JCHEM_AVERAGE_POLARIZABILITY>
46.818131619029806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[4-({[(azepan-1-yl)carbamoyl]amino}sulfonyl)phenyl]ethyl}-5-methyl-1,2-oxazole-3-carboxamide

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.4359763420000002

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.422062788921775

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.066667329784374

> <JCHEM_PKA_STRONGEST_BASIC>
1.5933717626981319

> <JCHEM_POLAR_SURFACE_AREA>
133.64

> <JCHEM_REFRACTIVITY>
115.85730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01289

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Glisoxepide

> <SYNONYMS>
Glisoxepide

> <INTERNATIONAL_BRANDS>
Glucoben; Glysepin; Pro-Diaban

$$$$