Mrv0541 02241221452D          

 21 22  0  0  1  0            999 V2000
    6.3037   -6.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892   -5.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747   -6.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5893   -5.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8748   -4.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8748   -3.9092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1604   -3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757   -3.7517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908   -3.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758   -2.4168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604   -2.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8748   -2.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5893   -2.6718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3038   -2.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0182   -2.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3038   -1.4343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5893   -3.4968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5893   -1.8468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1603   -4.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634   -4.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4760   -5.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
  6 17  1  0  0  0  0
 13 18  1  6  0  0  0
  6 19  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023775

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(CC2=C(NC=N2)[C@](CCC(O)=O)(N1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3O6/c15-7(16)1-2-11(10(19)20)8-5(12-4-13-8)3-6(14-11)9(17)18/h4,6,14H,1-3H2,(H,12,13)(H,15,16)(H,17,18)(H,19,20)/t6-,11-/m0/s1

> <INCHI_KEY>
XGCZNSAJOHDWQS-KGFZYKRKSA-N

> <FORMULA>
C11H13N3O6

> <MOLECULAR_WEIGHT>
283.2374

> <EXACT_MASS>
283.080435163

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.338530578767337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,6S)-4-(2-carboxyethyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4,6-dicarboxylic acid

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-4.528557826204238

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.65037174543189

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9590349709861057

> <JCHEM_PKA_STRONGEST_BASIC>
7.013942437811194

> <JCHEM_POLAR_SURFACE_AREA>
152.60999999999999

> <JCHEM_REFRACTIVITY>
62.03360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cucumopine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cucumopine

> <CAS>
110342-24-0

$$$$