Mrv1572004221603152D          

 31 33  0  0  1  0            999 V2000
   -2.2649   -1.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528   -2.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -2.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258   -1.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4049    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4049    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    4.2760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    0.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846   -0.7741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    1.8010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -0.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    2.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    3.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680   -1.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934   -2.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    3.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.5635    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    0.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  2  0  0  0  0
  9  8  1  0  0  0  0
 11  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 17 16  2  0  0  0  0
 10 18  1  6  0  0  0
 18 12  2  0  0  0  0
 19  9  2  0  0  0  0
 20 11  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 12 21  1  4  0  0  0
 22 13  2  0  0  0  0
 23 15  2  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26  1  1  0  0  0  0
 19 26  1  4  0  0  0
 27  4  1  0  0  0  0
 27  8  1  0  0  0  0
 28  5  1  0  0  0  0
 28 16  1  0  0  0  0
 29  6  1  0  0  0  0
 29 14  1  0  0  0  0
 10 30  1  1  0  0  0
 14 31  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM016620

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12SCC(COC(O)=N)=C(N1C(=O)[C@@]2([H])N=C(O)C(=NOC)C1=CC=CO1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/t10-,14-/m1/s1

> <INCHI_KEY>
JFPVXVDWJQMJEE-QMTHXVAHSA-N

> <FORMULA>
C16H16N4O8S

> <MOLECULAR_WEIGHT>
424.38

> <EXACT_MASS>
424.068884665

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
40.064702361199885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-{[2-(furan-2-yl)-1-hydroxy-2-(methoxyimino)ethylidene]amino}-3-[(C-hydroxycarbonimidoyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-1.962993912548424

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.77452371246828

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.4791469804087676

> <JCHEM_PKA_STRONGEST_BASIC>
11.076900772247097

> <JCHEM_POLAR_SURFACE_AREA>
178.23999999999998

> <JCHEM_REFRACTIVITY>
108.893

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,7R)-7-{[2-(furan-2-yl)-1-hydroxy-2-(methoxyimino)ethylidene]amino}-3-[(C-hydroxycarbonimidoyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cefuroxime

> <CAS>
55268-75-2

$$$$