Mrv1652304062014222D          

 23 24  0  0  0  0            999 V2000
    2.6664   -0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139   -0.8885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064119

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CN=CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N4O4/c16-12(5-9-1-3-11(20)4-2-9)14(21)19-13(15(22)23)6-10-7-17-8-18-10/h1-4,7-8,12-13,20H,5-6,16H2,(H,17,18)(H,19,21)(H,22,23)

> <INCHI_KEY>
ZQOOYCZQENFIMC-UHFFFAOYSA-N

> <FORMULA>
C15H18N4O4

> <MOLECULAR_WEIGHT>
318.3278

> <EXACT_MASS>
318.132805084

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.802448052766785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-2.615825533280035

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.519113630500025

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.330853719035122

> <JCHEM_PKA_STRONGEST_BASIC>
8.042625590296607

> <JCHEM_POLAR_SURFACE_AREA>
141.33

> <JCHEM_REFRACTIVITY>
81.9563

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-(3H-imidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064119

> <GENERIC_NAME>
Tyrosyl-Histidine

$$$$