Mrv1652304032018442D          

 23 23  0  0  1  0            999 V2000
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 H   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
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 10 15  1  6  0  0  0
 16 12  2  0  0  0  0
 11 17  1  1  0  0  0
 17 13  2  0  0  0  0
 18 12  1  0  0  0  0
 13 19  1  4  0  0  0
 20 14  2  0  0  0  0
 21 14  1  0  0  0  0
 10 22  1  6  0  0  0
 11 23  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0062233

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](N)(CCC(O)=N)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3O4/c15-10(6-7-12(16)18)13(19)17-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H2,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1

> <INCHI_KEY>
VHLZDSUANXBJHW-QWRGUYRKSA-N

> <FORMULA>
C14H19N3O4

> <MOLECULAR_WEIGHT>
293.323

> <EXACT_MASS>
293.137556104

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
29.79773039927804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-4.132417723693699

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.3579164340782772

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.6091390914627528

> <JCHEM_PKA_STRONGEST_BASIC>
12.837315711838267

> <JCHEM_POLAR_SURFACE_AREA>
139.99

> <JCHEM_REFRACTIVITY>
86.4846

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062233

> <GENERIC_NAME>
Glutaminylphenylalanine

$$$$