Mrv0541 02231219082D          

 14 15  0  0  1  0            999 V2000
   10.6322   -3.8895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1560   -4.5518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4224   -4.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6322   -5.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3310   -4.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224   -4.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0845   -3.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0878   -3.8431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3767   -3.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9127   -3.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9127   -5.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6812   -4.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0878   -5.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7536   -5.3491    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
  2 14  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0001427

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(=O)CC[C@@]1(O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O2/c1-12-9(13)4-5-10(12,14)8-3-2-6-11-7-8/h2-3,6-7,14H,4-5H2,1H3/t10-/m1/s1

> <INCHI_KEY>
BBNHNZGTKSWIHD-SNVBAGLBSA-N

> <FORMULA>
C10H12N2O2

> <MOLECULAR_WEIGHT>
192.2145

> <EXACT_MASS>
192.089877638

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.285753743481255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-0.20775097999999995

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.205621012526843

> <JCHEM_PKA_STRONGEST_BASIC>
4.560258040946622

> <JCHEM_POLAR_SURFACE_AREA>
53.43000000000001

> <JCHEM_REFRACTIVITY>
50.8582

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxycotinine

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0001427

> <GENERIC_NAME>
5'-Hydroxycotinine

> <SYNONYMS>
5-Hydroxycotinine; Allohydroxycotinine

$$$$