567
  Mrv0541 02231214462D          

 25 27  0  0  1  0            999 V2000
    3.0790   -0.8460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074    0.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2199   -0.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.3915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -1.0214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3717   -2.1906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6253   -0.4369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6253    0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048   -0.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5869   -1.3942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3842   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5994   -0.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9664   -1.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3967   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7637   -1.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9789   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.0713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4 17  1  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
 10  7  1  1  0  0  0
  7 15  1  0  0  0  0
 18  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 25  1  6  0  0  0
 10 11  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  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>
InChIKey=ZAIPMKNFIOOWCQ-UEKVPHQBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.517372137229785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
347.093976737

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H17N3O4S

> <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>
-2.145040938549694

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MASS>
347.389

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.912251938144717

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4520106778278037

> <JCHEM_PKA_STRONGEST_BASIC>
7.438374274238598

> <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

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cephalexin

> <SYNONYMS>
Cefalexin; Cefalexina; Céfalexine; Cefalexinum; Céphalexine; CEX

> <BRANDS>
Alcephin; Alexin; Alsporin; Cefadin; Cefalin; Ceforal; Cefovit; Celexin; Cephin; Ceporexin; Felexin; Ibilex; Keflex; 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 Sodium

$$$$