Mrv0541 05041409222D          

 20 21  0  0  1  0            999 V2000
   -1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.4661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526    0.7754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    0.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665    3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496    3.8406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  6  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16  5  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  6  2  0  0  0  0
 18 10  2  0  0  0  0
 19 13  2  0  0  0  0
 11 20  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02275

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC2C=CC(=O)C=C2)N=C(CN)N(CC=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6,9,11H,5,7-8,14H2/t11-/m0/s1

> <INCHI_KEY>
MONOYMGQJZJGBR-NSHDSACASA-N

> <FORMULA>
C13H15N3O3

> <MOLECULAR_WEIGHT>
261.2765

> <EXACT_MASS>
261.111341361

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1557026606092163

> <JCHEM_AVERAGE_POLARIZABILITY>
25.907581885914496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4S)-2-(aminomethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-2.770728231532302

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.541365619127467

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0641854786200264

> <JCHEM_PKA_STRONGEST_BASIC>
7.743649028322349

> <JCHEM_POLAR_SURFACE_AREA>
92.82999999999998

> <JCHEM_REFRACTIVITY>
70.8384

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02275

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02508

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[2-Aminomethyl-5-Oxo-4-(4-Oxo-Cyclohexa-2,5-Dienylmethyl)-4,5-Dihydro-Imidazol-1-Yl] -Acetaldehyde

$$$$