Mrv0541 11231309512D          

 25 27  0  0  0  0            999 V2000
    3.3002   -0.3808    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503   -0.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    0.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857   -0.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753   -1.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503   -1.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127   -1.0953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0449   -1.3973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0449   -2.2224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8257   -1.1458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8257   -2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603   -1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603   -2.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3072   -1.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378   -1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    1.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    1.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    2.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459   -0.5723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0460   -3.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4110   -0.5643    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  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  8 23  1  6  0  0  0
  9 24  1  6  0  0  0
 10 25  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET01330

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N3O4S/c1-10-2-5-12(6-3-10)23(21,22)17-15(20)16-18-8-11-4-7-14(19)13(11)9-18/h2-3,5-6,11,13-14,19H,4,7-9H2,1H3,(H2,16,17,20)/t11-,13+,14-/m0/s1

> <INCHI_KEY>
VUUZEWXIRFGRFE-YUTCNCBUSA-N

> <FORMULA>
C15H21N3O4S

> <MOLECULAR_WEIGHT>
339.41

> <EXACT_MASS>
339.125276865

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9988298183447156

> <JCHEM_AVERAGE_POLARIZABILITY>
35.12104849841516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3aS,4S,6aR)-4-hydroxy-octahydrocyclopenta[c]pyrrol-2-yl]-1-(4-methylbenzenesulfonyl)urea

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.38847928566666606

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.996812947249206

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.069307302158064

> <JCHEM_PKA_STRONGEST_BASIC>
1.0303334745792052

> <JCHEM_POLAR_SURFACE_AREA>
98.74000000000001

> <JCHEM_REFRACTIVITY>
85.44680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01330

> <NAME>
6-α-Hydroxygliclazide

$$$$