1060
  Mrv0541 02231215122D          

 26 28  0  0  1  0            999 V2000
    8.7784    0.6772    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797   -0.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4813   -2.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8403   -1.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5673    0.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    0.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9938   -0.4027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797    1.0103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154    2.1794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9938    0.4223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2633    0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7784   -0.6576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1619    0.4257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1619   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9307   -0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9307    0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0333   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825    0.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002    1.3830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4030    1.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904    0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235    1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8918    1.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
 13  8  1  1  0  0  0
  8 18  1  0  0  0  0
 19  9  1  1  0  0  0
 10 13  1  0  0  0  0
 10 26  1  6  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 14  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01060

> <DATABASE_NAME>
drugbank

> <SMILES>
[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/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)/t9-,10-,11+,14-/m1/s1

> <INCHI_KEY>
LSQZJLSUYDQPKJ-NJBDSQKTSA-N

> <FORMULA>
C16H19N3O5S

> <MOLECULAR_WEIGHT>
365.404

> <EXACT_MASS>
365.104541423

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.37815431557571877

> <JCHEM_AVERAGE_POLARIZABILITY>
35.51793952702992

> <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

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
-2.30806990991309

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
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>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01060

> <SECONDARY_ACCESSION_NUMBERS>
APRD00248

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Amoxicillin

> <SYNONYMS>
(2S,5R,6R)-6-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; 6-(p-hydroxy-α-aminophenylacetamido)penicillanic acid; Amox; Amoxicilina; Amoxicillin; Amoxicillin (anhydrous); Amoxicillin anhydrous; Amoxicilline; Amoxicillinum; Amoxycillin; AX; p-Hydroxyampicillin; α-amino-p-hydroxybenzylpenicillin

> <PRODUCTS>
Aa-lansoprazole-amoxicillin-clarithromycin; Ag-amoxi Clav; Ag-amoxi Clav Suspension; Ag-amoxicillin; Amox 250 Cap 250mg; Amox 500 Cap 500mg; Amox S 125 Sus 125mg/5ml; Amox S 250 Sus 250mg/5ml; Amoxi-clav; Amoxicillan; Amoxicillan and clavulanate potassium; Amoxicillin; Amoxicillin 500 mg; Amoxicillin Capsules 250 mg; Amoxicillin Capsules 500 mg; Amoxicillin Capsules BP; Amoxicillin Clav/pot; Amoxicillin Extended-Release; Amoxicillin Granules for Oral Suspension; Amoxicillin Sodium and Potassium Clavulanate for Injection; Amoxicillin Sugar-reduced Granules for Oral Suspension; Amoxicillin and Calvulanate Potassium; Amoxicillin and Clavulanate Potassium; Amoxicillin and Clavulanate Potassium Extended Release; Amoxicillin and clavulanate potassium; Amoxicillin for Oral Suspension 125mg/5ml; Amoxicillin for Oral Suspension 250mg/5ml; Amoxicillin/Clav Pot Oral Susp; Amoxicillin/Clavulanate Potassium; Amoxicillin/clav; Amoxicillin/clav Pot; Amoxil; Amoxil 125 Oral Suspension; Amoxil 250 Cap; Amoxil 250 Oral Suspension; Amoxil Cap 500mg; Amoxil Chewable Tab 125mg; Amoxil Chewable Tab 250mg; Amoxil Chewable Tablets 125mg; Amoxil Chewable Tablets 250mg; Amoxil Pediatric Drops Pws 50mg/ml; Amoxil-125 Pws 125mg/5ml; Amoxil-250 Cap 250mg; Amoxil-250 Pws 250mg/5ml; Amoxil-500 Cap 500mg; Apo-amoxi; Apo-amoxi Clav; Apo-amoxi Clav 125mg/31.25mg Per 5ml; Apo-amoxi Clav 250mg/62.5mg Per 5ml; Apo-amoxi Sugar Free; Apo-amoxicillin; Apo-amoxicillin-clavulanate; Augmentin; Augmentin Es 600; Augmentin Es-600; Augmentin XR; AugmentinXR; Auro-amoxicillin; Auro-amoxiclav; Clavulin 125 F Oral Sus; Clavulin 200; Clavulin 250 F Oral Sus; Clavulin 250 Tab; Clavulin 400; Clavulin 500 F Tab; Clavulin 875; DisperMox; Dom-amoxicillin; Hp-pac; Jamp Amoxi Clav; Jamp Amoxi Clav Suspension; Jamp-amoxicillin; Lansoprazole, Amoxicillin and Clarithromycin; Lansoprazole, Amoxicillin, Clarithromycin; Lansoprazole, Amoxicillin, and Clarithromycin; Lin-amox - Cap 250mg; Lin-amox - Cap 500mg; Lin-amox - Pws 125mg/5ml; Lin-amox - Pws 250mg/5ml; M-amoxi Clav; Mint-amoxi/clav; Moxatag; Mylan-amoxicillin; Novamoxin; Novo-clavamoxin 125; Novo-clavamoxin 250; Novo-clavamoxin 875; Ntp-amoxicillin; Nu-amoxi Cap 250mg; Nu-amoxi Cap 500mg; Nu-amoxi Sus 125/5ml; Nu-amoxi Sus 250mg/5ml; Omeclamox-Pak; PHL-amoxicillin; PMS-amclav-200; PMS-amclav-400; PMS-amclav-875; PMS-amoxicillin; Penta-amoxicillin; Penta-amoxicillin - 125mg/5ml; Penta-amoxicillin - 250mg Capsules; Penta-amoxicillin - 250mg/5ml; Prevpac; Pro Amox Pwr for Oral Susp 125mg/5ml; Pro Amox-250 Cap 250mg; Pro-amox-125; Pro-amox-250; Pro-amox-500; Pro-amoxi Clav; Prz-amoxicillin; Ratio-aclavulanate; Ratio-aclavulanate 125 F; Ratio-aclavulanate 250 F; Riva-amoxicillin 125mg/5ml for Oral Suspension; Riva-amoxicillin 250mg/5ml for Oral Suspension; Sandoz Amoxi-clav Tablet; Sandoz Amoxicillin; Talicia; Truemed Group LLC; Voquezna Dual Pak; Voquezna Triple Pak

> <INTERNATIONAL_BRANDS>
Actimoxi; Amoclen; Amolin; Amopen; Amopenixin; Amoxibiotic; AMPC; Apo-Amoxi; Clamoxyl; Efpenix; Flemoxin; Hiconcil; Ibiamox; Imacillin; Larotid; Moxacin; Moxal; Ospamox; Pamoxicillin; Polymox; Trimox; Wymox

> <SALTS>
Amoxicillin sodium; Amoxicillin Trihydrate

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