Mrv1909 02202017582D          

 30 32  0  0  0  0            999 V2000
   -0.6340   -0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340   -1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629   -1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629   -0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484   -0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   -0.1107    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950   -0.5232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320    0.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    0.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5049    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967   -0.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879    0.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774    0.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774   -1.7608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6688   -1.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9543   -1.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6688   -3.0794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9543   -2.6669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3833   -2.6669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2399   -1.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6688   -3.9044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399   -3.0794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8122   -1.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0977   -1.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8  7  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  9  2  0  0  0  0
 14 12  2  0  0  0  0
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  4 17  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 26  1  6  0  0  0
 23 21  1  0  0  0  0
 19 23  1  0  0  0  0
 23 27  1  6  0  0  0
 29 28  1  0  0  0  0
 29 30  2  0  0  0  0
 24 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03017

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(NS(=O)(=O)C2=CC=C(NOC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)=NO1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O10S/c1-7-6-10(18-28-7)19-30(25,26)9-4-2-8(3-5-9)17-29-16-13(22)11(20)12(21)14(27-16)15(23)24/h2-6,11-14,16-17,20-22H,1H3,(H,18,19)(H,23,24)/t11-,12-,13+,14-,16?/m0/s1

> <INCHI_KEY>
BLOHWZRAPIYFNR-AKFOCJAPSA-N

> <FORMULA>
C16H19N3O10S

> <MOLECULAR_WEIGHT>
445.4

> <EXACT_MASS>
445.079114998

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.686718723544009

> <JCHEM_AVERAGE_POLARIZABILITY>
42.08539481847979

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[({4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}amino)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-1.3639896015326562

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.0577172790099

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.896520695660426

> <JCHEM_PKA_STRONGEST_BASIC>
3.565954498939238

> <JCHEM_POLAR_SURFACE_AREA>
200.67999999999998

> <JCHEM_REFRACTIVITY>
98.79439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[({4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}amino)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03017

> <NAME>
Sulfamethoxazole N-glucuronide

$$$$