Mrv0541 05061312342D          

 21 22  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330   -1.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045   -1.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -0.6105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891   -2.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914   -2.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    0.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  4  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034434

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(CC(O)(CC1=CNC2=CC=CC=C12)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O5/c15-10(12(17)18)6-14(21,13(19)20)5-8-7-16-11-4-2-1-3-9(8)11/h1-4,7,10,16,21H,5-6,15H2,(H,17,18)(H,19,20)

> <INCHI_KEY>
RMLYXMMBIZLGAQ-UHFFFAOYSA-N

> <FORMULA>
C14H16N2O5

> <MOLECULAR_WEIGHT>
292.2872

> <EXACT_MASS>
292.105921632

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
28.412076565091446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)pentanedioic acid

> <ALOGPS_LOGP>
-1.87

> <JCHEM_LOGP>
-2.032467337769578

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9460107364966066

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0842550971447458

> <JCHEM_PKA_STRONGEST_BASIC>
9.152046810941409

> <JCHEM_POLAR_SURFACE_AREA>
136.64000000000001

> <JCHEM_REFRACTIVITY>
73.15509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
monatin

> <JCHEM_VEBER_RULE>
0

> <NAME>
(2S,4S)-Monatin

> <CAS>
146142-94-1

$$$$