Mrv0541 04191212142D          

 31 33  0  0  1  0            999 V2000
   12.2406   -9.9059    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9551  -10.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9551  -11.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2406  -11.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5262  -10.3184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5262  -11.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7012  -11.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7012  -10.3184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9867  -11.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2406  -12.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9551  -12.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5262  -12.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6696  -11.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3841  -11.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9867   -9.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2722  -10.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5577   -9.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2722  -11.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8432  -10.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5577   -9.0809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2722   -8.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2722   -7.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9867   -7.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7012   -7.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9867   -6.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7570  -11.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501  -11.3104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5376  -10.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0896   -9.9828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7170  -10.5097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5202   -9.6217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
  6  7  1  0  0  0  0
  8 15  1  1  0  0  0
  7  8  1  0  0  0  0
 15 16  1  0  0  0  0
  8  5  1  0  0  0  0
 16 17  1  0  0  0  0
  2  3  1  0  0  0  0
 16 18  2  0  0  0  0
  7  9  2  0  0  0  0
 17 19  1  0  0  0  0
  3  4  2  0  0  0  0
 17 20  2  0  0  0  0
  5  6  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
 10 12  2  0  0  0  0
 23 24  1  0  0  0  0
  4 10  1  0  0  0  0
 23 25  2  0  0  0  0
 19 26  2  0  0  0  0
  6  4  1  0  0  0  0
  5  1  1  0  0  0  0
  3 13  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
  1  2  1  0  0  0  0
 28 30  1  0  0  0  0
  5 31  1  6  0  0  0
M  END
> <DATABASE_ID>
DB00671

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC(O)=O)\C1=CSC(N)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1

> <INCHI_KEY>
OKBVVJOGVLARMR-QSWIMTSFSA-N

> <FORMULA>
C16H15N5O7S2

> <MOLECULAR_WEIGHT>
453.45

> <EXACT_MASS>
453.041289239

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9990602971766174

> <JCHEM_AVERAGE_POLARIZABILITY>
41.933885359051445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-1.2801244766448532

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1548452170289254

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5401682920574404

> <JCHEM_PKA_STRONGEST_BASIC>
4.068898013560026

> <JCHEM_POLAR_SURFACE_AREA>
184.51000000000002

> <JCHEM_REFRACTIVITY>
104.91179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00671

> <SECONDARY_ACCESSION_NUMBERS>
APRD00583

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Cefixime

> <SYNONYMS>
(−)-cefixim; Cefixim; Cefixima; Céfixime; Cefixime; Cefixime anhydrous; Cefiximum

> <PRODUCTS>
Auro-cefixime; Cefixime; Cefixime 400 mg UD; Suprax; Suprax - Tab 200mg

> <INTERNATIONAL_BRANDS>
Cefixoral; Cefspan; Cephoral; Fixam; Fixspor; Hifen; InfectoOpticef; Kuracef; Letix; Ofex; Omnatax-O; Oracef; Oroken; Sancefix; Secef; Supran; Suprax 125; Tricef; Unixime; Uro-Cephoral

> <SALTS>
Cefixime trihydrate

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