Mrv0541 05041408472D          

 16 17  0  0  1  0            999 V2000
   -1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497    1.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477   -1.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497    1.0419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2352   -0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378   -2.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026   -0.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927   -2.9172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872   -2.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747   -3.4022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422   -2.9172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -1.4652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641    2.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    1.4544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  2  0  0  0  0
  5  8  1  1  0  0  0
  9  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 14  4  1  0  0  0  0
 14  7  1  0  0  0  0
 15  3  2  0  0  0  0
  5 16  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02528

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CC1=CN(C=N1)C1=NNN=N1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N7O/c8-5(3-15)1-6-2-14(4-9-6)7-10-12-13-11-7/h2-5H,1,8H2,(H,10,11,12,13)/t5-/m0/s1

> <INCHI_KEY>
OOFNCFXOGMDAEN-YFKPBYRVSA-N

> <FORMULA>
C7H9N7O

> <MOLECULAR_WEIGHT>
207.1927

> <EXACT_MASS>
207.086857945

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.08817814633935861

> <JCHEM_AVERAGE_POLARIZABILITY>
19.589633819078763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[1-(2H-1,2,3,4-tetrazol-5-yl)-1H-imidazol-4-yl]propanal

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-1.838526121876844

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.20408083945818

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.412211194776327

> <JCHEM_PKA_STRONGEST_BASIC>
6.341021099089636

> <JCHEM_POLAR_SURFACE_AREA>
115.36999999999998

> <JCHEM_REFRACTIVITY>
63.4586

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02528

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02402

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tetrazolyl Histidine

$$$$