Mrv1572004021601572D          

 29 28  0  0  0  0            999 V2000
    1.0939    0.8475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0939    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    0.0225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    0.8475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7035   -0.2324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1885    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    1.1024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073    0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073    0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655   -1.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -1.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794    1.2600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    0.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494    1.2600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7639    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494    2.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783    1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783   -0.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9073   -0.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106   -0.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    1.6725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906   -2.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -2.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045   -2.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  1 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 21 24  1  0  0  0  0
  2 25  2  0  0  0  0
  4 26  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT000867

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O5S.3H2O/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;;;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);3*1H2/t9-,10-,11+,14-;;;/m1.../s1

> <INCHI_KEY>
MQXQVCLAUDMCEF-CWLIKTDRSA-N

> <FORMULA>
C16H25N3O8S

> <MOLECULAR_WEIGHT>
419.45

> <EXACT_MASS>
419.136235951

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.04930782817858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,6R)-6-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
-2.30806990991309

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.478061495336634

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2314435491785125

> <JCHEM_PKA_STRONGEST_BASIC>
7.221617864505141

> <JCHEM_POLAR_SURFACE_AREA>
132.96

> <JCHEM_REFRACTIVITY>
89.50440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amoxicillin trihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000867

> <NAME>
Amoxicillin Trihydrate

> <DRUG_DRUGBANK_ID>
DB01060

> <DRUG_NAME>
Amoxicillin

> <CAS_NUMBER>
61336-70-7

> <UNII>
804826J2HU

$$$$