Mrv1909 02282018452D          

 12 12  0  0  0  0            999 V2000
    0.6347   -0.5114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    0.3135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0797    0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -0.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788    0.5684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    0.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    1.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788   -0.7663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337   -1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  9  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  7  4  1  0  0  0  0
  5  4  2  0  0  0  0
 11  5  1  0  0  0  0
  6 11  1  0  0  0  0
  6  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04151

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=NC(C[C@H](N)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1

> <INCHI_KEY>
BRMWTNUJHUMWMS-LURJTMIESA-N

> <FORMULA>
C7H11N3O2

> <MOLECULAR_WEIGHT>
169.1811

> <EXACT_MASS>
169.085126611

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.04713143784789575

> <JCHEM_AVERAGE_POLARIZABILITY>
17.11092825688521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid

> <ALOGPS_LOGP>
-2.95

> <JCHEM_LOGP>
-3.0702116519300398

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9197580829962322

> <JCHEM_PKA_STRONGEST_BASIC>
9.248009240493696

> <JCHEM_POLAR_SURFACE_AREA>
81.14000000000001

> <JCHEM_REFRACTIVITY>
42.39000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-phosphopantetheine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04151

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01748

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Methylhistidine

> <SYNONYMS>
(2S)-2-amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid; 1-methyl-L-histidine; N(tele)-methyl-L-histidine; Pi-methylhistidine

$$$$