Mrv0541 02231219022D          

 12 13  0  0  0  0            999 V2000
   12.7643  -11.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7643  -11.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0498  -12.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3353  -11.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7173   -9.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4623   -8.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0498  -10.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0498   -9.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6373   -8.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3353  -11.8727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3824   -9.3252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1524   -7.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00526

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1CCC(N1)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O/c12-9-4-3-8(11-9)7-2-1-5-10-6-7/h1-2,5-6,8H,3-4H2,(H,11,12)

> <INCHI_KEY>
FXFANIORDKRCCA-UHFFFAOYSA-N

> <FORMULA>
C9H10N2O

> <MOLECULAR_WEIGHT>
162.1885

> <EXACT_MASS>
162.079312952

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.006136747353052765

> <JCHEM_AVERAGE_POLARIZABILITY>
16.72459845195141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(pyridin-3-yl)pyrrolidin-2-one

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-0.013041538000000144

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.612719763911707

> <JCHEM_PKA_STRONGEST_BASIC>
4.79078521676524

> <JCHEM_POLAR_SURFACE_AREA>
41.99

> <JCHEM_REFRACTIVITY>
44.3838

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00526

> <NAME>
Norcotinine

> <UNII>
8QA8709E9J

$$$$