Mrv1572004021605102D          

 33 32  0  0  0  0            999 V2000
   -0.6641   -1.6368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741   -2.0458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785    1.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504    1.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769   -0.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -3.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -5.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956   -4.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448   -0.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686    3.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686    5.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504   -0.3993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.8123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287   -2.9814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384   -1.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -0.6083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504   -1.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8822   -1.2277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8822   -0.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785   -1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785   -0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641    0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617   -1.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074   -0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412   -1.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812   -2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623   -1.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -4.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  1  0  0  0
  1 22  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 20  2  0  0  0  0
  4 24  1  0  0  0  0
  5 24  2  0  0  0  0
  6 25  2  0  0  0  0
  7 15  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 33  2  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 19 14  1  1  0  0  0
 14 25  1  0  0  0  0
 15 27  2  0  0  0  0
 16 29  1  0  0  0  0
 16 31  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001818

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.NC1=NC(=CS1)C(=N\OCC(O)=O)\C(=O)N[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N5O7S2.3H2O/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);3*1H2/b20-9-;;;/t10-,14-;;;/m1.../s1

> <INCHI_KEY>
IPYWNMVPZOAFOQ-NABDTECSSA-N

> <FORMULA>
C16H21N5O10S2

> <MOLECULAR_WEIGHT>
507.49

> <EXACT_MASS>
507.072984244

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.58508153668719

> <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 trihydrate

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-1.5863123953166094

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.289064338562051

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.448688745236274

> <JCHEM_PKA_STRONGEST_BASIC>
2.924703897995272

> <JCHEM_POLAR_SURFACE_AREA>
184.50999999999996

> <JCHEM_REFRACTIVITY>
104.9118

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefixime trihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001818

> <NAME>
Cefixime trihydrate

> <DRUG_DRUGBANK_ID>
DB00671

> <DRUG_NAME>
Cefixime

> <CAS_NUMBER>
125110-14-7

> <UNII>
97I1C92E55

$$$$