
  Mrv0541 02241203542D          

 20 19  0  0  1  0            999 V2000
   11.0481   -6.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2231   -6.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4606   -6.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4606   -4.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0481   -5.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8106   -7.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2856   -6.1717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2856   -4.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2231   -5.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2231   -8.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6981   -6.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9855   -7.6007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6981   -5.4572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6981   -4.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8106   -4.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8106   -6.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8106   -9.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0481   -8.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2856   -7.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5231   -6.8862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  7  3  1  6  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  1  0  0  0  0
 11 20  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000836

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC(CCC[C@H](NC(=O)CCC(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6?,7-/m0/s1

> <INCHI_KEY>
GLXUWZBUPATPBR-MLWJPKLSSA-N

> <FORMULA>
C11H18N2O7

> <MOLECULAR_WEIGHT>
290.2698

> <EXACT_MASS>
290.11140094

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.089310391348025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-2-amino-6-(3-carboxypropanamido)heptanedioic acid

> <ALOGPS_LOGP>
-3.08

> <JCHEM_LOGP>
-3.767654759825556

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5652463088565987

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.887292954138168

> <JCHEM_PKA_STRONGEST_BASIC>
9.526516455366492

> <JCHEM_POLAR_SURFACE_AREA>
167.01999999999998

> <JCHEM_REFRACTIVITY>
63.97650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-2-amino-6-(3-carboxypropanamido)heptanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
