Mrv0541 02231217292D          

 30 31  0  0  1  0            999 V2000
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.6820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    2.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    0.8974    0.0000 N   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  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  8  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04181

> <DATABASE_NAME>
drugbank

> <SMILES>
CO\N=C(\C(=O)N[C@H](C=O)[C@H]1NC(C(O)=O)=C(CC(=O)OC)CS1)C1=CSC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N5O7S2/c1-27-10(23)3-7-5-29-14(20-11(7)15(25)26)8(4-22)18-13(24)12(21-28-2)9-6-30-16(17)19-9/h4,6,8,14,20H,3,5H2,1-2H3,(H2,17,19)(H,18,24)(H,25,26)/b21-12+/t8-,14+/m1/s1

> <INCHI_KEY>
InChIKey=MXZSNCHJXJJUNP-VTSIPFNDSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.34446171927949

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
457.072589367

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H19N5O7S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(1R)-1-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-oxoethyl]-5-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-1.2399177566523383

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MASS>
457.481

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.284260407486121

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3130648518931776

> <JCHEM_PKA_STRONGEST_BASIC>
4.2673428933646465

> <JCHEM_POLAR_SURFACE_AREA>
182.3

> <JCHEM_REFRACTIVITY>
107.36999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefotaxime group

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04181

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cefotaxime Group

$$$$