Mrv0541 05061307262D          

 21 21  0  0  0  0            999 V2000
    5.0631    1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341    0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487    1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908    1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628    0.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206    1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776    1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    2.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331    2.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4921    1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    1.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763    1.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776    2.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    2.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    2.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581    2.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206    2.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2065    1.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4921    0.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  4  1  0  0  0  0
 13  7  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028037

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(CCNC(CCN1CCC1C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)

> <INCHI_KEY>
CUZKLRTTYZOCSD-UHFFFAOYSA-N

> <FORMULA>
C12H20N2O7

> <MOLECULAR_WEIGHT>
304.2964

> <EXACT_MASS>
304.127051004

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
29.92445301968029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-7.064278354782984

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.7519574549030739

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.049051669201026

> <JCHEM_PKA_STRONGEST_BASIC>
10.420933511214942

> <JCHEM_POLAR_SURFACE_AREA>
147.4

> <JCHEM_REFRACTIVITY>
69.1217

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
2'-Deoxymugineic acid

$$$$