Mrv0541 02231219072D          

 14 15  0  0  1  0            999 V2000
    8.7332   -6.3752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569   -7.0375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5233   -6.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7332   -7.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4319   -7.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5233   -7.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1855   -6.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888   -6.3287    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4777   -5.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0137   -6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0137   -7.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822   -7.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888   -7.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6274   -5.4982    0.0000 O   0  5  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  8  1  0  0  0  0
M  CHG  2   8   1  14  -1
M  END
> <DATABASE_ID>
DBMET00529

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1[C@@H](CCC1=O)C1=C[N+]([O-])=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O2/c1-11-9(4-5-10(11)13)8-3-2-6-12(14)7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1

> <INCHI_KEY>
CIPULDKLIIVIER-VIFPVBQESA-N

> <FORMULA>
C10H12N2O2

> <MOLECULAR_WEIGHT>
192.2145

> <EXACT_MASS>
192.089877638

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.395279887414176e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
19.519124853597663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2S)-1-methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium-1-olate

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-1.0495223999999999

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.9730178011437361

> <JCHEM_POLAR_SURFACE_AREA>
47.25

> <JCHEM_REFRACTIVITY>
52.592800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00529

> <NAME>
Cotinine N-oxide

$$$$