Mrv0541 05061307272D          

 23 23  0  0  0  0            999 V2000
    2.4880    2.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736    2.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843    2.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    2.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025    2.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698    2.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446    2.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123    1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    2.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446    3.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998    0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591    2.2053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988    2.2053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025    3.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698    1.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237    1.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315    2.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    1.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591    3.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698    3.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748    0.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -0.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  2  1  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18 10  2  0  0  0  0
 19 10  1  0  0  0  0
 20 11  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  2  0  0  0  0
 23 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028052

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(CN1CC(O)C1C(O)=O)C(NCCC(O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)

> <INCHI_KEY>
QPIOQLJXMZWNFJ-UHFFFAOYSA-N

> <FORMULA>
C12H20N2O9

> <MOLECULAR_WEIGHT>
336.2952

> <EXACT_MASS>
336.116880248

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.406420813305658

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-hydroxyazetidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-6.7730774243211656

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.6599917514427243

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0390573717284362

> <JCHEM_PKA_STRONGEST_BASIC>
9.791142457592517

> <JCHEM_POLAR_SURFACE_AREA>
187.85999999999999

> <JCHEM_REFRACTIVITY>
71.3159

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-hydroxyazetidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-Hydroxymugineic acid

> <CAS>
74235-23-7

$$$$