17754111
  -OEChem-10051723573D

 24 25  0     1  0  0  0  0  0999 V2000
    4.9854   -0.8360    0.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396   -0.2982   -0.2226 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675   -1.3672   -0.6127 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2927    1.6285   -0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884   -0.9756    0.2468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0814    1.2498    0.1495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5687   -0.2128    0.4654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3741    1.1124    0.4176 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424    0.4939   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    0.7166    0.2904 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9645   -0.0353   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282    0.6042   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -1.4761   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812   -0.0148    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858   -0.5895    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    1.4409   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470   -0.1967   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881    1.1383    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    1.6664   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -2.4343   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137    1.8272    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209    2.5229   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487   -1.3460    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4802   -0.6148    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02528

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OOFNCFXOGMDAEN-YFKPBYRVSA-N/SDF?record_type=3d

> <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

$$$$