Mrv0541 02241216522D          

 13 13  0  0  0  0            999 V2000
    0.7214    1.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630    0.4006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -0.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -1.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023177

> <DATABASE_NAME>
chemdb

> <SMILES>
COCC1=C(CO)C=NC(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO3/c1-6-9(12)8(5-13-2)7(4-11)3-10-6/h3,11-12H,4-5H2,1-2H3

> <INCHI_KEY>
SVINQHQHARVZFF-UHFFFAOYSA-N

> <FORMULA>
C9H13NO3

> <MOLECULAR_WEIGHT>
183.2044

> <EXACT_MASS>
183.089543287

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.184310981136843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-0.3081947946666664

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.82780786123508

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.594956692546308

> <JCHEM_PKA_STRONGEST_BASIC>
5.584579744880171

> <JCHEM_POLAR_SURFACE_AREA>
62.58000000000001

> <JCHEM_REFRACTIVITY>
48.85650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ginkgotoxin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ginkgotoxin

> <CAS>
1464-33-1

$$$$