Mrv0541 02231219062D          

 14 15  0  0  1  0            999 V2000
    9.2615   -4.7254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7851   -5.3878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0516   -4.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2615   -6.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9601   -5.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0516   -5.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7140   -4.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168   -4.6789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0058   -3.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418   -4.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418   -6.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101   -5.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168   -6.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6301   -6.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  9  1  1  0  0  0  0
  4  2  1  0  0  0  0
  2  5  1  1  0  0  0
  6  3  1  0  0  0  0
  7  3  2  0  0  0  0
  6  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 10  8  1  0  0  0  0
 12  8  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022597

> <DATABASE_NAME>
foodb

> <SMILES>
CN1[C@@H](CC(O)C1=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9?/m0/s1

> <INCHI_KEY>
XOKCJXZZNAUIQN-IENPIDJESA-N

> <FORMULA>
C10H12N2O2

> <MOLECULAR_WEIGHT>
192.2145

> <EXACT_MASS>
192.089877638

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.4808912153036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-3-hydroxy-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-0.7332253989999996

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.107323140437018

> <JCHEM_PKA_STRONGEST_BASIC>
4.788748646548031

> <JCHEM_POLAR_SURFACE_AREA>
53.43000000000001

> <JCHEM_REFRACTIVITY>
50.7291

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxycotinine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022597

> <GENERIC_NAME>
Hydroxycotinine

$$$$