Mrv1909 03112015302D          

 23 24  0  0  0  0            999 V2000
    2.1435    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1435    0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1435   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
  2  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  6  0  0  0
 14 19  1  1  0  0  0
 16 20  1  6  0  0  0
 15 21  1  1  0  0  0
 22 21  1  0  0  0  0
  5 17  1  0  0  0  0
 23 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00580

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NC1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1

> <INCHI_KEY>
IPROLSVTVHAQLE-BYNIDDHOSA-N

> <FORMULA>
C14H17NO8

> <MOLECULAR_WEIGHT>
327.2867

> <EXACT_MASS>
327.095416525

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998605350941681

> <JCHEM_AVERAGE_POLARIZABILITY>
30.690097383290436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-1.0404026936666662

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.215867849681164

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1653498551206884

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267614042485

> <JCHEM_POLAR_SURFACE_AREA>
145.55

> <JCHEM_REFRACTIVITY>
74.91369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-[(4-acetamidophenyl)sulfanyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00580

> <NAME>
Acetaminophen glucuronide

> <CAS_NUMBER>
16110-10-4

> <UNII>
8BE7G9R76X

$$$$