Mrv1909 02072023382D          

 11 11  0  0  0  0            999 V2000
    2.4210    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -0.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    0.7462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210   -0.0787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514   -0.4913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361    0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 11  9  2  0  0  0  0
 11  8  1  0  0  0  0
  9  7  1  0  0  0  0
  7 10  2  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04622

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NCCC1=CNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)

> <INCHI_KEY>
XJWPISBUKWZALE-UHFFFAOYSA-N

> <FORMULA>
C7H11N3O

> <MOLECULAR_WEIGHT>
153.1817

> <EXACT_MASS>
153.090211989

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.35995190430686125

> <JCHEM_AVERAGE_POLARIZABILITY>
16.235722701414907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(1H-imidazol-5-yl)ethyl]acetamide

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-1.220648305333333

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.02849282228759

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.938051444680584

> <JCHEM_PKA_STRONGEST_BASIC>
6.75003375449602

> <JCHEM_POLAR_SURFACE_AREA>
57.78

> <JCHEM_REFRACTIVITY>
41.6729

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-threoninol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04622

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-acetylhistamine

> <SYNONYMS>
4-(2-acetamidoethyl)imidazole; 4-(2-acetylaminoethyl)imidazole; 4-(beta-Acetylaminoethyl)imidazole; α-N-acetylhistamine

$$$$