Mrv0541 05041402072D          

 26 27  0  0  1  0            999 V2000
   -1.7781   -1.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986   -1.5148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0284    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603    1.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -0.7611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4492   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546   -0.6749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -0.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    0.6910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -2.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -1.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449    2.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472    2.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131    1.7529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712   -0.7217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336   -0.5615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  1  1  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  1  0  0  0
 17 11  1  0  0  0  0
 17 14  2  0  0  0  0
 18  7  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
  8 19  1  6  0  0  0
 20 10  1  0  0  0  0
 21 12  2  0  0  0  0
 22 12  1  0  0  0  0
 23 15  2  0  0  0  0
 24  6  1  0  0  0  0
  8 25  1  6  0  0  0
 13 26  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04567

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C1\N=C(N(CC(O)=O)C1=O)[C@@]([H])(N)[C@@]([H])(C)O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N3O5/c1-8(19)13(16)14-17-11(15(23)18(14)7-12(21)22)6-9-2-4-10(20)5-3-9/h2-6,8,13,19-20H,7,16H2,1H3,(H,21,22)/b11-6-/t8-,13+/m1/s1

> <INCHI_KEY>
UZCDFHUXSDKGEZ-NGDPAIJVSA-N

> <FORMULA>
C15H17N3O5

> <MOLECULAR_WEIGHT>
319.3126

> <EXACT_MASS>
319.116820669

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.22359359704576962

> <JCHEM_AVERAGE_POLARIZABILITY>
32.017513024293166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-2.8307971940060517

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.236843651873487

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.355160701917683

> <JCHEM_PKA_STRONGEST_BASIC>
7.554374331493813

> <JCHEM_POLAR_SURFACE_AREA>
136.45000000000002

> <JCHEM_REFRACTIVITY>
81.8862

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04567

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01025

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Chromophore (Gly-Tyr-Gly)

$$$$