Mrv0541 02231216312D          

 16 15  0  0  1  0            999 V2000
   -0.4125    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02878

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC[C@@H](CC(O)=O)[C@@H](CN)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2O4/c11-4-3-7(5-10(15)16)8(6-12)1-2-9(13)14/h7-8H,1-6,11-12H2,(H,13,14)(H,15,16)/t7-,8+/m0/s1

> <INCHI_KEY>
InChIKey=QMRGRIXXWLVLTR-JGVFFNPUSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
24.220143319656092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
232.142307138

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H20N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S)-3-(2-aminoethyl)-4-(aminomethyl)heptanedioic acid

> <ALOGPS_LOGP>
-4.05

> <JCHEM_LOGP>
-5.582135459691772

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MASS>
232.2768

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.631404131763794

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.917561807942996

> <JCHEM_PKA_STRONGEST_BASIC>
10.506302661359161

> <JCHEM_POLAR_SURFACE_AREA>
126.64000000000001

> <JCHEM_REFRACTIVITY>
58.1336

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S)-3-(2-aminoethyl)-4-(aminomethyl)heptanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02878

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(2-Aminoethyl)-4-(Aminomethyl)Heptanedioic Acid

$$$$