667
  Mrv0541 02231214552D          

 18 16  0  0  0  0            999 V2000
    1.1575    2.6370    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    4.5596    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    3.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    2.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    3.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716    4.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426    4.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7446    5.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701    1.9225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5697    3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191    0.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9690    1.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066    1.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5712    0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7865    0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1843    1.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    1.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516    0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  2  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00667

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(O)=O.OP(O)(O)=O.NCCC1=CN=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C5H9N3.2H3O4P/c6-2-1-5-3-7-4-8-5;2*1-5(2,3)4/h3-4H,1-2,6H2,(H,7,8);2*(H3,1,2,3,4)

> <INCHI_KEY>
InChIKey=ZHIBQGJKHVBLJJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.984352615547957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
307.033437495

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H15N3O8P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1H-imidazol-5-yl)ethan-1-amine; bis(phosphoric acid)

> <JCHEM_LOGP>
-1.0394949083333334

> <JCHEM_MASS>
307.1354

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.50167343101393

> <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

> <JCHEM_TRADITIONAL_IUPAC>
2-(3H-imidazol-4-yl)ethanamine; bis(phosphoric acid)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00667

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Histamine Phosphate

> <SYNONYMS>
Histaminum

$$$$