Mrv1652306031607012D          

 34 36  0  0  0  0            999 V2000
    4.5483    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8223   -1.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8223   -0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6556   -1.6701    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
   -0.1144   -1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753   -0.1335    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
   -0.8846   -0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982    0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.9760    0.0000 C   0  0  0  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
   -0.5148    0.6061    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  0  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
   -4.6556   -0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545   -2.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2389   -1.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501   -2.8774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038   -1.4152    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
   -1.8950    0.2363    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
   -0.7283    1.4030    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
   -4.8691    0.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8587   -0.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -0.3471    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
   -0.1576   -1.8936    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11 10  1  0  0  0  0
 13  9  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  2  0  0  0  0
 22 10  1  0  0  0  0
 22 19  1  0  0  0  0
 23 12  1  0  0  0  0
 23 14  1  0  0  0  0
 24 11  2  0  0  0  0
 25 13  1  0  0  0  0
 25 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 14  2  0  0  0  0
 27 15  2  0  0  0  0
 28 17  2  0  0  0  0
 29 17  1  0  0  0  0
 30 18  2  0  0  0  0
 31  8  1  0  0  0  0
 31 18  1  0  0  0  0
 32  8  1  0  0  0  0
 24 32  1  4  0  0  0
 33  6  1  0  0  0  0
 33 16  1  0  0  0  0
 34  7  1  0  0  0  0
 34 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043537

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)C(=O)OCON=C(C(=O)NC1C2SCC(C=C)=C(N2C1=O)C(O)=O)C1=CSC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N5O7S2/c1-5-9-6-33-16-12(15(27)25(16)13(9)17(28)29)23-14(26)11(10-7-34-19(21)22-10)24-32-8-31-18(30)20(2,3)4/h5,7,12,16H,1,6,8H2,2-4H3,(H2,21,22)(H,23,26)(H,28,29)

> <INCHI_KEY>
HMLGSIZOMSVISS-UHFFFAOYSA-N

> <FORMULA>
C20H23N5O7S2

> <MOLECULAR_WEIGHT>
509.55

> <EXACT_MASS>
509.103890449

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
49.55204771327634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[2-({[(2,2-dimethylpropanoyl)oxy]methoxy}imino)-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)acetamido]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.927342217999999

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.04084336945901

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5520486476012034

> <JCHEM_PKA_STRONGEST_BASIC>
0.5688663146230278

> <JCHEM_POLAR_SURFACE_AREA>
170.47999999999996

> <JCHEM_REFRACTIVITY>
135.57189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[2-({[(2,2-dimethylpropanoyl)oxy]methoxy}imino)-2-(2-imino-3H-1,3-thiazol-4-yl)acetamido]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
anakinra

> <CAS>
143090-92-0

$$$$