Mrv0541 11221316282D          

 36 38  0  0  0  0            999 V2000
    4.5311    2.3766    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601    3.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061    2.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3561    2.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -2.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    4.4391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    3.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -3.3985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -2.1610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3890    5.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601    4.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3890    4.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6746    6.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6746    4.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601    5.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1036    6.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    3.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -3.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147   -4.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -4.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -3.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   -5.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311   -0.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311   -0.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -2.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    1.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    1.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996   -5.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -6.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1036    6.9142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8180    5.6766    0.0000 O   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  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2 18  2  0  0  0  0
  5 23  2  0  0  0  0
  6 27  2  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 23  1  0  0  0  0
  9 27  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 29  2  0  0  0  0
 22 30  1  0  0  0  0
 24 34  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 32  2  0  0  0  0
 26 33  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 17 35  1  0  0  0  0
 17 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01327

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C(C)CN(C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC2CCC(CC2)C(O)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H32N4O7S/c1-3-20-15(2)14-28(21(20)29)24(33)25-13-12-16-4-10-19(11-5-16)36(34,35)27-23(32)26-18-8-6-17(7-9-18)22(30)31/h4-5,10-11,17-18H,3,6-9,12-14H2,1-2H3,(H,25,33)(H,30,31)(H2,26,27,32)

> <INCHI_KEY>
MMZLACCSCMGVHL-UHFFFAOYSA-N

> <FORMULA>
C24H32N4O7S

> <MOLECULAR_WEIGHT>
520.598

> <EXACT_MASS>
520.199170088

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9975900997070648

> <JCHEM_AVERAGE_POLARIZABILITY>
54.95191710762189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(4-{2-[(3-ethyl-4-methyl-2-oxo-2,5-dihydro-1H-pyrrole-1-carbonyl)amino]ethyl}benzenesulfonyl)carbamoyl]amino}cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
2.0562598896666673

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.393458084248006

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5112482919444536

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676713072967829

> <JCHEM_POLAR_SURFACE_AREA>
161.98

> <JCHEM_REFRACTIVITY>
131.49550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01327

> <NAME>
Cyclohexyl carboxyl glimepiride

$$$$