Mrv0541 07091309062D          

 28 30  0  0  0  0            999 V2000
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -0.6205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6462   -1.3349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6462    0.0940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8212   -1.3349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4087   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1712    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    0.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -2.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -2.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 15  1  6  0  0  0
 16 13  1  0  0  0  0
 18 17  2  0  0  0  0
 19  7  1  0  0  0  0
 19 17  1  0  0  0  0
 11 20  1  6  0  0  0
 12 21  1  1  0  0  0
 13 22  1  1  0  0  0
 23 15  2  0  0  0  0
 24 15  1  0  0  0  0
 25 17  1  0  0  0  0
 26 14  1  0  0  0  0
 26 16  1  0  0  0  0
 16 27  1  6  0  0  0
 27 19  1  0  0  0  0
 28  9  1  0  0  0  0
 28 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00141

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(N(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=N)C1=CC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O8S/c1-7(10-6-8-4-2-3-5-9(8)28-10)19(17(18)25)27-16-13(22)11(20)12(21)14(26-16)15(23)24/h2-7,11-14,16,20-22H,1H3,(H2,18,25)(H,23,24)/t7?,11-,12-,13+,14-,16-/m0/s1

> <INCHI_KEY>
CYYKQHWQVGZJRJ-UPZRFPAJSA-N

> <FORMULA>
C17H20N2O8S

> <MOLECULAR_WEIGHT>
412.414

> <EXACT_MASS>
412.094036316

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9908314635134533

> <JCHEM_AVERAGE_POLARIZABILITY>
39.39279645889778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-({[1-(1-benzothiophen-2-yl)ethyl](C-hydroxycarbonimidoyl)amino}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-0.09521615009282493

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.612600376063035

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.33292096589624

> <JCHEM_PKA_STRONGEST_BASIC>
3.707749765059841

> <JCHEM_POLAR_SURFACE_AREA>
163.77

> <JCHEM_REFRACTIVITY>
104.90789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00141

> <NAME>
Zileuton O-glucuronide

> <UNII>
LDE6PT2VKH

$$$$