1050
  -OEChem-10051719083D

 21 21  0     0  0  0  0  0  0999 V2000
    1.7192    1.7115   -0.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -0.9346   -0.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228    2.8601    0.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1182   -1.8555    0.1619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -0.6784    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346    0.5297    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    0.5466   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219   -0.6622   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704   -0.7598    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -1.8325    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073   -0.7010   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898    1.7760   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421   -1.6202    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022    0.1151    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798   -2.8068    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932   -0.1193    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777   -1.7292   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092   -0.3185   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281    1.7243   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    1.5603   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726   -1.6004   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  2  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00147

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC=C(CO)C(C=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3

> <INCHI_KEY>
RADKZDMFGJYCBB-UHFFFAOYSA-N

> <FORMULA>
C8H9NO3

> <MOLECULAR_WEIGHT>
167.162

> <EXACT_MASS>
167.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.09530046901338503

> <JCHEM_AVERAGE_POLARIZABILITY>
16.280640988280627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
0.17853081366666687

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.658014655901226

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.971193899104745

> <JCHEM_PKA_STRONGEST_BASIC>
4.110818751313327

> <JCHEM_POLAR_SURFACE_AREA>
70.42

> <JCHEM_REFRACTIVITY>
43.8734

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$