Mrv1718010271711072D          

 25 27  0  0  0  0            999 V2000
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4487   -3.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2112   -3.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0362   -2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7987   -3.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4487   -4.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0362   -3.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2112   -2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862   -0.9694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737   -4.5418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487   -1.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0842   -2.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5132   -1.2714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7987   -1.6839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.9826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -1.4924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 13  9  1  0  0  0  0
 12 13  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18  8  1  0  0  0  0
 18  9  1  0  0  0  0
 16 18  1  4  0  0  0
 19 10  1  0  0  0  0
 20 15  1  0  0  0  0
 23 14  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  2  0  0  0  0
 23 22  2  0  0  0  0
 12 24  1  6  0  0  0
 13 25  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET00204

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC[C@]1([H])CN(C2)N=C(O)NS(=O)(=O)C1=CC=C(CO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N3O4S/c19-10-11-4-6-14(7-5-11)23(21,22)17-15(20)16-18-8-12-2-1-3-13(12)9-18/h4-7,12-13,19H,1-3,8-10H2,(H2,16,17,20)/t12-,13+

> <INCHI_KEY>
IHCHVBQHVIUSTM-BETUJISGSA-N

> <FORMULA>
C15H21N3O4S

> <MOLECULAR_WEIGHT>
339.41

> <EXACT_MASS>
339.125277342

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.75358579653697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-[(3aR,6aS)-octahydrocyclopenta[c]pyrrol-2-yl]-N-[4-(hydroxymethyl)benzenesulfonyl]carbamimidic acid

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
1.2724740559999996

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.946459307267274

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3077993522416964

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4356037548623717

> <JCHEM_POLAR_SURFACE_AREA>
102.22999999999999

> <JCHEM_REFRACTIVITY>
86.17249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-[(3aR,6aS)-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[4-(hydroxymethyl)benzenesulfonyl]carbamimidic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00204

> <NAME>
Methylhydroxygliclazide

> <UNII>
22WWT9N6C3

$$$$