Mrv1718010271711072D          

 26 28  0  0  0  0            999 V2000
    7.4487   -4.5418    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
    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
    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
    7.0362   -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
    0.7846   -0.2549    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
   -0.0404   -0.2549    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
    6.5132   -1.2714    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
    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
    0.4101   -0.9900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 11 12  1  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  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
 13 19  1  6  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
 11 24  1  6  0  0  0
 12 25  1  6  0  0  0
 13 26  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET00202

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)C[C@]2([H])CN(C[C@]2([H])C1)N=C(O)NS(=O)(=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N3O4S/c1-10-2-4-14(5-3-10)23(21,22)17-15(20)16-18-8-11-6-13(19)7-12(11)9-18/h2-5,11-13,19H,6-9H2,1H3,(H2,16,17,20)/t11-,12+,13+

> <INCHI_KEY>
JMHDCYDSYHLATB-ITGUQSILSA-N

> <FORMULA>
C15H21N3O4S

> <MOLECULAR_WEIGHT>
339.41

> <EXACT_MASS>
339.125277342

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.37114129907162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-[(3aR,5S,6aS)-5-hydroxy-octahydrocyclopenta[c]pyrrol-2-yl]-N-(4-methylbenzenesulfonyl)carbamimidic acid

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
1.1665266856666663

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.191013455918283

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3664072101606997

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4331280505599473

> <JCHEM_POLAR_SURFACE_AREA>
102.22999999999999

> <JCHEM_REFRACTIVITY>
86.06729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-[(3aR,5S,6aS)-5-hydroxy-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-(4-methylbenzenesulfonyl)carbamimidic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00202

> <NAME>
7-β-Hydroxygliclazide

$$$$