Mrv1652309042000132D          

  8  8  0  0  0  0            999 V2000
10000.301210000.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.016010000.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.728710000.5262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.915610000.6081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.248210000.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5031 9999.3385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3281 9999.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.583010000.1231    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
  7  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005729

> <DATABASE_NAME>
chemdb

> <SMILES>
NCCC1=CNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)

> <INCHI_KEY>
NTYJJOPFIAHURM-UHFFFAOYSA-N

> <FORMULA>
C5H9N3

> <MOLECULAR_WEIGHT>
111.1451

> <EXACT_MASS>
111.079647303

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.083995477047418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1H-imidazol-4-yl)ethan-1-amine

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-0.7009711443333334

> <ALOGPS_LOGS>
0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.456615295256658

> <JCHEM_PKA_STRONGEST_BASIC>
9.576453109401491

> <JCHEM_POLAR_SURFACE_AREA>
54.7

> <JCHEM_REFRACTIVITY>
31.663399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
histamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
FD&C BLUE NO. 1, ALUMINUM LAKE

> <CAS>
68921-42-6

> <SYNONYMS>
Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-s ulfophenyl)methyl]amino]phenyl](2-s ulfophenyl)methylene]-2,5-cyclohexadien- 1-ylidene]-3-sulfo-, inner salt, aluminum salt (1:?); dihydrogen (ethyl)[4-[[4-[ethyl(3-sulphonatobenzyl)amino]phenyl](2-sulphonatophenyl)methylene]cyclohexa-2,5-dien-1-ylidene](3-sulphonatobenzyl)ammonium, aluminium salt

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