Mrv0541 02231218082D          

 10  8  0  0  0  0            999 V2000
    1.7795    3.8451    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7795    5.9077    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1540    0.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039    1.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    1.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061    0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193    1.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665    1.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865    0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002193

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.NCCC1=CN=CN1

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

> <INCHI_KEY>
PPZMYIBUHIPZOS-UHFFFAOYSA-N

> <FORMULA>
C5H11Cl2N3

> <MOLECULAR_WEIGHT>
184.067

> <EXACT_MASS>
183.033002781

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5773125311278835

> <JCHEM_AVERAGE_POLARIZABILITY>
11.984352615547984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1H-imidazol-5-yl)ethan-1-amine dihydrochloride

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-1.0394949083333334

> <ALOGPS_LOGS>
0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.501673431013929

> <JCHEM_PKA_STRONGEST_BASIC>
9.789627652842823

> <JCHEM_POLAR_SURFACE_AREA>
54.7

> <JCHEM_REFRACTIVITY>
32.2291

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002193

> <NAME>
Histamine dihydrochloride

> <DRUG_DRUGBANK_ID>
DB05381

> <DRUG_NAME>
Histamine

> <CAS_NUMBER>
56-92-8

> <UNII>
3POA0Q644U

$$$$