414
  Mrv0541 02231214402D          

 22 23  0  0  0  0            999 V2000
    2.4751    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -3.7126    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  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  5 21  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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 13  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00414

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Acetohexamide

> <SYNONYMS>
Acetohexamid

> <BRANDS>
Cyclamide; Dimelin; Dimelor; Dymelor; Gamadiabet; Hypoglicil; Metaglucina; Minoral; Ordimel; Tsiklamid

> <CHEMICAL_FORMULA>
C15H20N2O4S

> <MOLECULAR_WEIGHT>
324.395

> <EXACT_MASS>
324.114377828

> <IUPAC_NAME>
1-[(4-acetylbenzene)sulfonyl]-3-cyclohexylurea

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)

> <INCHI_KEY>
InChIKey=VGZSUPCWNCWDAN-UHFFFAOYSA-N

> <SMILES>
CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
15.77

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.81

> <ALOGPS_LOGS>
-3.8

> <JCHEM_POLARIZABILITY>
33.97

> <JCHEM_POLAR_SURFACE_AREA>
92.34

> <JCHEM_REFRACTIVITY>
82.77

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <ALOGPS_SOLUBILITY>
4.83e-02 g/l

$$$$