Mrv1652303102016452D          

 20 20  0  0  0  0            999 V2000
 9998.937910000.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6524 9999.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.366510000.4026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.0820 9999.9902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.795510000.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.5111 9999.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.224610000.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.9401 9999.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.224610001.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0820 9999.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7955 9998.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.3665 9998.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6524 9999.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0798 9998.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2233 9999.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.508910000.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7943 9999.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7943 9999.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5088 9998.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2233 9999.1654    0.0000 C   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
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 14  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006061

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=O)CC[C@H](NC(=O)CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H15NO6/c15-9-3-1-8(2-4-9)7-11(16)14-10(13(19)20)5-6-12(17)18/h1-4,10,15H,5-7H2,(H,14,16)(H,17,18)(H,19,20)/t10-/m0/s1

> <INCHI_KEY>
CYRKYXZJUIBBJX-JTQLQIEISA-N

> <FORMULA>
C13H15NO6

> <MOLECULAR_WEIGHT>
281.264

> <EXACT_MASS>
281.089937207

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.94303530740573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[2-(4-hydroxyphenyl)acetamido]pentanedioic acid

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.41775908133333317

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.176034067879135

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3309581031301234

> <JCHEM_PKA_STRONGEST_BASIC>
-2.457306265329913

> <JCHEM_POLAR_SURFACE_AREA>
123.92999999999999

> <JCHEM_REFRACTIVITY>
67.43430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[2-(4-hydroxyphenyl)acetamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006061

> <GENERIC_NAME>
4-Hydroxyphenylacetylglutamic acid

> <SYNONYMS>
4-Hydroxyphenylacetylglutamine; P-hydroxyphenylacetylglutamine

$$$$