891
  Mrv1909 12222217302D          

 30 32  0  0  0  0            999 V2000
    2.4751    0.5404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    1.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.7597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    3.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6183    4.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    4.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    5.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327    5.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6183    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327    6.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7617    5.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    3.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038    5.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    5.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038    6.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 20  1  0  0  0  0
 24 20  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 27  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03576

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3O9S/c18-8-1-4-10(5-2-8)30(26,27)20-11-6-3-9(7-19-11)28-17-14(23)12(21)13(22)15(29-17)16(24)25/h1-7,12-15,17,21-23H,18H2,(H,19,20)(H,24,25)

> <INCHI_KEY>
PCLYHDIVTLEIPJ-UHFFFAOYSA-N

> <FORMULA>
C17H19N3O9S

> <MOLECULAR_WEIGHT>
441.41

> <EXACT_MASS>
441.084200378

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.261317583307263

> <JCHEM_AVERAGE_POLARIZABILITY>
41.348941980929965

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-1.633017861607017

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.344350783888639

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9662629070551385

> <JCHEM_PKA_STRONGEST_BASIC>
2.0201966606825383

> <JCHEM_POLAR_SURFACE_AREA>
201.52999999999997

> <JCHEM_REFRACTIVITY>
99.7399

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03576

> <NAME>
5'-hydroxysulfapyridine-O-glucuronide

$$$$