Mrv0541 06151310252D          

 34 38  0  0  0  0            999 V2000
    3.2319    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692    2.8239    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4882    2.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4974    1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876    1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686    1.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367   -0.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591   -0.8675    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749   -0.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2476    0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -1.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958   -2.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046   -1.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576   -0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610    0.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -1.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0016    4.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    4.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388    4.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8620    5.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296    3.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4436    3.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064    3.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3972    2.5556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    5.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572    6.2816    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4199    5.7779    0.0000 O   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  CHG  2   2   1  33  -1
M  END
> <DATABASE_ID>
DBMET00894

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+]1(CCC(CC1)=C1C2=C(SC=C2)C(=O)CC2=C1C=CC=C2)C1OC(C(O)C(O)C1O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H27NO7S/c1-26(24-21(30)19(28)20(29)22(33-24)25(31)32)9-6-13(7-10-26)18-15-5-3-2-4-14(15)12-17(27)23-16(18)8-11-34-23/h2-5,8,11,19-22,24,28-30H,6-7,9-10,12H2,1H3/b18-13-

> <INCHI_KEY>
WLTPAELNPGRIGG-AQTBWJFISA-N

> <FORMULA>
C25H27NO7S

> <MOLECULAR_WEIGHT>
485.549

> <EXACT_MASS>
485.150822913

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00016004660105661817

> <JCHEM_AVERAGE_POLARIZABILITY>
49.978929128409675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(6-carboxylato-3,4,5-trihydroxyoxan-2-yl)-1-methyl-4-{8-oxo-6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene}piperidin-1-ium

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
-2.9081549048050785

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.382951236597554

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.312312997901123

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7393543391375563

> <JCHEM_POLAR_SURFACE_AREA>
127.12

> <JCHEM_REFRACTIVITY>
156.01420000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00894

> <NAME>
Ketotifen-N-glucuronide

$$$$