Mrv1652309042000352D          

 10 10  0  0  0  0            999 V2000
 9999.3048 9999.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0191 9999.4724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7350 9999.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4507 9999.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0191 9998.6468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9176 9999.9660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2503 9999.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5052 9998.6965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3301 9998.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5849 9999.4809    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  5  1  1  0  0  0
  3  4  2  0  0  0  0
  9 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005016

> <DATABASE_NAME>
CDB

> <SMILES>
N[C@@H](CC1=CNC=N1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/t5-/m0/s1

> <INCHI_KEY>
VYOIELONWKIZJS-YFKPBYRVSA-N

> <FORMULA>
C6H9N3O

> <MOLECULAR_WEIGHT>
139.158

> <EXACT_MASS>
139.074561922

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.971886346828853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(1H-imidazol-4-yl)propanal

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-1.1696478006666664

> <ALOGPS_LOGS>
-0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.615918678100275

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.092913831095217

> <JCHEM_PKA_STRONGEST_BASIC>
7.508623880864101

> <JCHEM_POLAR_SURFACE_AREA>
71.77000000000001

> <JCHEM_REFRACTIVITY>
36.567899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-(1H-imidazol-4-yl)propanal

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005016

> <GENERIC_NAME>
Histidinal

$$$$