Mrv1652306031609242D          

 24 25  0  0  1  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 11 16  1  6  0  0  0
 16 15  2  0  0  0  0
 17  2  1  0  0  0  0
 17  8  1  0  0  0  0
 17 12  1  0  0  0  0
 18  9  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  2  0  0  0  0
 20 13  2  0  0  0  0
 21 14  2  0  0  0  0
 22 14  1  0  0  0  0
 15 23  1  4  0  0  0
 11 24  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM045540

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@](N=C(O)N1CCN(CC)C(=O)C1=O)(C(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N3O5/c1-2-17-8-9-18(13(20)12(17)19)15(23)16-11(14(21)22)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,16,23)(H,21,22)/t11-/m1/s1

> <INCHI_KEY>
JQEHQELQPPKXRR-LLVKDONJSA-N

> <FORMULA>
C15H17N3O5

> <MOLECULAR_WEIGHT>
319.317

> <EXACT_MASS>
319.116820659

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.50211308711235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino}-2-phenylacetic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
1.0914300896666658

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7201942105124735

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.687119417415131

> <JCHEM_PKA_STRONGEST_BASIC>
-4.190014923410802

> <JCHEM_POLAR_SURFACE_AREA>
110.51

> <JCHEM_REFRACTIVITY>
79.6562

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-{[(4-ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino}(phenyl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(R)-[[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino]phenylacetic acid

> <CAS>
63422-71-9

$$$$