11205997
  -OEChem-10051722323D

 24 24  0     0  0  0  0  0  0999 V2000
   -2.8347   -1.3627   -0.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438    1.8450   -0.5093 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6027    2.4181    0.8957 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3897   -1.6290    0.3272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338    0.5272   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895    1.6613   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489   -0.7238    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420    0.7014   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533   -0.3986    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128   -0.9723    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471   -1.7599    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463   -0.3067   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999    2.3950   -1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440    1.3397   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014   -1.7916    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821   -0.1220    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919   -2.7603    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    1.8190    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2623    3.1840    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571    2.8378    1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358    0.4070    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095   -1.2769    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607   -0.0083   -1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164   -1.9906   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  CHG  2   2  -1   3   1
M  END
> <DATABASE_ID>
DB11673

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(O)C(CN)=C(CO)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3

> <INCHI_KEY>
NHZMQXZHNVQTQA-UHFFFAOYSA-N

> <FORMULA>
C8H12N2O2

> <MOLECULAR_WEIGHT>
168.1931

> <EXACT_MASS>
168.089877638

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8640916463354746

> <JCHEM_AVERAGE_POLARIZABILITY>
17.524325285309423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-1.6069905405485954

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.852554104741388

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.809408884689676

> <JCHEM_PKA_STRONGEST_BASIC>
9.612992220108088

> <JCHEM_POLAR_SURFACE_AREA>
79.37

> <JCHEM_REFRACTIVITY>
45.76279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$