Mrv1652306031607262D          

 38 40  0  0  1  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   12.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  2  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  1  0  0  0
 19 16  1  0  0  0  0
 20  8  1  0  0  0  0
 20 13  2  0  0  0  0
 21  9  2  0  0  0  0
 21 10  1  4  0  0  0
 22 13  1  0  0  0  0
 23  9  1  0  0  0  0
 14 24  1  6  0  0  0
 15 25  1  1  0  0  0
 16 26  1  1  0  0  0
 27 18  2  0  0  0  0
 28 18  1  0  0  0  0
 31 11  1  0  0  0  0
 19 31  1  6  0  0  0
 32 17  1  0  0  0  0
 32 19  1  0  0  0  0
 33 12  1  0  0  0  0
 33 22  1  0  0  0  0
 33 29  2  0  0  0  0
 33 30  2  0  0  0  0
 14 34  1  1  0  0  0
 15 35  1  6  0  0  0
 16 36  1  6  0  0  0
 17 37  1  1  0  0  0
 19 38  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM043918

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(OC2=CN=C(NS(=O)(=O)C3=CC=C(C=C3)N=C(C)O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O10S/c1-9(23)21-10-2-5-12(6-3-10)33(29,30)22-13-7-4-11(8-20-13)31-19-16(26)14(24)15(25)17(32-19)18(27)28/h2-8,14-17,19,24-26H,1H3,(H,20,22)(H,21,23)(H,27,28)/t14-,15-,16+,17-,19+/m0/s1

> <INCHI_KEY>
QFECQALAOHMGAT-YUAHOQAQSA-N

> <FORMULA>
C19H21N3O10S

> <MOLECULAR_WEIGHT>
483.45

> <EXACT_MASS>
483.094765062

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
45.32326414658073

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(6-{4-[(1-hydroxyethylidene)amino]benzenesulfonamido}pyridin-3-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-0.4484956363333337

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.687164416366092

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.898344496039998

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2601214487259713

> <JCHEM_POLAR_SURFACE_AREA>
208.09999999999997

> <JCHEM_REFRACTIVITY>
110.65759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(6-{4-[(1-hydroxyethylidene)amino]benzenesulfonamido}pyridin-3-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Acetylsulfapyridin-O-glukuronid

> <CAS>
69233-18-7

$$$$