Mrv1909 02052022432D          

 25 27  0  0  0  0            999 V2000
    1.4893    0.6203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4893   -0.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185    0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039    1.0328    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642    0.6203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6642   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503    1.0328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650    0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650   -0.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503   -0.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796    1.0328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6329   -0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794   -1.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9085   -1.8491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6329    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6329   -0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193   -0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796    1.8606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893    1.4463    0.0000 H   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 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
 18 23  1  0  0  0  0
 13 24  1  1  0  0  0
  1 25  1  6  0  0  0
M  END
> <DATABASE_ID>
DB00567

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1

> <INCHI_KEY>
ZAIPMKNFIOOWCQ-UEKVPHQBSA-N

> <FORMULA>
C16H17N3O4S

> <MOLECULAR_WEIGHT>
347.389

> <EXACT_MASS>
347.093976737

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997245419587982

> <JCHEM_AVERAGE_POLARIZABILITY>
32.51737213789093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2R)-2-amino-2-phenylacetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-2.142065140712305

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.912235819211977

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.259964562088311

> <JCHEM_PKA_STRONGEST_BASIC>
7.228535382145828

> <JCHEM_POLAR_SURFACE_AREA>
112.72999999999999

> <JCHEM_REFRACTIVITY>
88.97360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cephalexin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00567

> <SECONDARY_ACCESSION_NUMBERS>
APRD00250

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Cephalexin

> <SYNONYMS>
(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; 7-(D-alpha-Aminophenylacetamido)desacetoxycephalosporanic acid; 7-beta-(D-alpha-Amino-alpha-phenylacetylamino)-3-methyl-3-cephem-4-carboxylic acid; Anhydrous cefalexin; Anhydrous cephalexin; Cefalexin; Cefalexin anhydrous; Cefalexina; Céfalexine; Cefalexinum; Cephalexin anhydrous

> <PRODUCTS>
Apo-cephalex; Asn-cephalexin; Auro-cephalexin; Cephalexin; Cephalexin Oral Susp; Cephalexin Tab 250mg; Cephalexin USP; Cephalexin-500; Daxbia; Dom-cephalexin - Tab 250mg; Dom-cephalexin - Tab 500mg; Dom-cephalexin 125 - Sus 125mg/5ml; Dom-cephalexin 250 - Sus 250mg/5ml; Jamp Cephalexin; Jamp Cephalexin Suspension; Keflex; Lupin-cephalexin; Nu-cephalex Tab 250mg; Nu-cephalex Tab 500mg; PMS-cephalexin - Tab 250mg; PMS-cephalexin - Tab 500mg; PMS-cephalexin 125 - Sus 125mg/5ml; PMS-cephalexin 250 - Sus 250mg/5ml; Panixine Disperdose; Penta-cephalexin - 250mg; Penta-cephalexin - 500mg; Stcc-cephalexin -tab 250mg; Stcc-cephalexin -tab 500mg; Stcc-cephalexin 125 - Orl Sus 125mg/5ml; Stcc-cephalexin 250 - Sus Orl 250mg/5ml; Teva-cephalexin; Teva-cephalexin 125; Teva-cephalexin 250

> <INTERNATIONAL_BRANDS>
Alcephin; Alexin; Alsporin; Cefadin; Cefalin; Ceforal; Cefovit; Celexin; Cephin; Ceporexin; Felexin; Ibilex; Keforal; L-Keflex; Larixin; Lonflex; Madlexin; Nufex; Oriphex; Ospexin; Palitrex; Pyassan; Sanaxin; Sencephalin; Sepexin; Servispor; Sialexin; Sporicef; Sporidex; Syncl; Tepaxin; Uphalexin; Voxxim; Winlex

> <SALTS>
Cefalexin hydrochloride; Cefalexin monohydrate; Cefalexin sodium

$$$$