Mrv1718010261720132D          

 43 45  0  0  0  0            999 V2000
   -0.4529   -0.9694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 N   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
    1.4128    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761    0.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   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
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5982    0.7349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611    1.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983   -0.9900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487   -0.2549    0.0000 O   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
    2.3925   -1.6162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856   -1.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   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
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101   -1.2447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -1.6818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404    1.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779    0.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -0.2549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904    1.1740    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759    1.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048    0.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029    1.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279    1.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404    1.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654    2.6029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279    3.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029    3.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904    4.0319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654    2.6029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404    4.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6259    4.4444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529    4.7464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0548    3.6194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01819

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(N1C([H])([H])C2([H])C([H])([H])C([H])(O)C([H])([H])C2([H])C1([H])[H])C(=O)N([H])S(=O)(=O)C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H]

> <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)

> <INCHI_KEY>
JMHDCYDSYHLATB-UHFFFAOYSA-N

> <FORMULA>
C15H21N3O4S

> <MOLECULAR_WEIGHT>
339.41

> <EXACT_MASS>
339.125276865

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.09238630828057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{5-hydroxy-octahydrocyclopenta[c]pyrrol-2-yl}-1-(4-methylbenzenesulfonyl)urea

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
0.3469225586666662

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.028736958040675

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.069305750618991

> <JCHEM_PKA_STRONGEST_BASIC>
1.0209922167260628

> <JCHEM_POLAR_SURFACE_AREA>
98.73999999999998

> <JCHEM_REFRACTIVITY>
85.54560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{5-hydroxy-hexahydro-1H-cyclopenta[c]pyrrol-2-yl}-1-(4-methylbenzenesulfonyl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01819

> <NAME>
7-OH-gliclazide

$$$$