Mrv1652304062014152D          

 18 18  0  0  0  0            999 V2000
10047.067410047.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10047.784510047.6501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10048.498810047.2383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10049.213110047.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10049.927610047.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10049.213110048.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10046.354110047.6501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10045.638710047.2383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10044.925310047.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10045.638710046.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10046.354110048.4748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10047.067410046.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10048.498810046.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10049.214910045.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10049.301410045.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10050.110210045.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10050.523810045.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10049.970510046.3362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  3 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8 10  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0064077

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CN=CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N4O4/c1-5(15)8(11)9(16)14-7(10(17)18)2-6-3-12-4-13-6/h3-5,7-8,15H,2,11H2,1H3,(H,12,13)(H,14,16)(H,17,18)/t5-,7+,8+/m1/s1

> <INCHI_KEY>
WXVIGTAUZBUDPZ-DTLFHODZSA-N

> <FORMULA>
C10H16N4O4

> <MOLECULAR_WEIGHT>
256.262

> <EXACT_MASS>
256.117155011

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.24516216896314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-2.86

> <JCHEM_LOGP>
-4.541520837335837

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.672291085892738

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3322130177713767

> <JCHEM_PKA_STRONGEST_BASIC>
7.950446371190433

> <JCHEM_POLAR_SURFACE_AREA>
141.33

> <JCHEM_REFRACTIVITY>
61.3189

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(3H-imidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064077

> <GENERIC_NAME>
Threonylhistidine

$$$$