Mrv0541 02231218472D          

  8  8  0  0  0  0            999 V2000
    4.6717  -11.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159  -12.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013  -11.4864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832  -12.7649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275  -11.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1273  -13.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8413  -12.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5553  -13.1689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  2  6  1  0  0  0  0
  1  2  2  0  0  0  0
  6  7  1  0  0  0  0
  1  3  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05381

> <DATABASE_NAME>
drugbank

> <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_NEUTRAL_MICROSPECIES_CHARGE>
1.1455019189515836

> <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_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.456615295256656

> <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>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05381

> <SECONDARY_ACCESSION_NUMBERS>
APRD01015; DB05891; DB11320; DB00667

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Histamine

> <SYNONYMS>
1H-Imidazole-4-ethanamine; 2-(4-imidazolyl)ethylamine; 4-imidazoleethylamine; 5-imidazoleethylamine; beta-aminoethylglyoxaline; beta-aminoethylimidazole

> <PRODUCTS>
AMINO ACTIVE Topical Analgesic Cream; Abee Med; ActivOn Ultra Strength Arthritis; Alo Therapeutic Massage; Alo Therapeutic Massage Pain Relieving; Arthritis Pain Relief; Arthritis Pain Relief Cream; Arthritis Relief; Arthrocare Lotion; Australian Dream Back Pain; Australian Dream Carpal Tunnel Pain; Australian Dream Hand and Wrist Pain; Australian Dream Pain Relieving Arthritis; BAKERS BEST Arthritis Pain Relief Cream with Hemp and Lavender; Bakers Best Arthritis Pain Relief; Bakers Best Arthritis Pain Relief with Hemp Seed; CVS Arthritis Pain Relief; Camphomex; Ceplene; DR. MIKES Ponos Pain Relief Cream Roll-On; Dr. Freds MIRACLE RUB; Glucosamine Cream EXTRA STRENGTH; HAVASU HEMP Soothing Pain Relief Rub; Hand and Wrist Pain Cream; Histamine DHCl 0.10 Percent; Histamine DHCl 0.10 Percent and Menthol 2 Percent; Histamine Phosphate Injection USP Liq Sc; Histamine Phosphate Injection USP, 1mg/ml; Histamine Positive Skin Test Control; Histatrol; MINTED LEAF Odorless Histamine DHCl Pain Relief and Hemp Extract; MUSCLESHOK Back Pain; MUSCLESHOK Sport; Mancore Muscle Mend Roll-ON Pain Reliever; Md Science Cannabidiol; Md Science Cannabigerol; Midalgan; Minted Leaf Odorless Pain Relief; Pain Relieving Arthritis; PainMD Max; Ponos Natural Pain Relief; Positive Skin Test Control - Histamine; Positive Skin Test Control-histamine; REVIVE SCIENCE Natural Hemp Pain Relief Rub; ROPANA Pain Relief Cream; Raging Kakapo Pain Relieve; Rematex; Royal Labs Hemp Recover; Simanix; TerraFreeze Pain Relief; Walgreens Arthritis Pain Relief Cream

> <SALTS>
Histamine dihydrochloride; Histamine phosphate

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