Mrv1652305201900032D          

 13 14  0  0  0  0            999 V2000
   11.4710   -6.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9190   -7.1529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0984   -7.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7628   -7.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3757   -8.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0902   -7.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8438   -8.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6859   -6.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0984   -5.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6859   -4.9231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8609   -4.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4485   -5.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8609   -6.3521    0.0000 C   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
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3956

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C(CCC1=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3

> <INCHI_KEY>
UIKROCXWUNQSPJ-UHFFFAOYSA-N

> <FORMULA>
C10H12N2O

> <MOLECULAR_WEIGHT>
176.2151

> <EXACT_MASS>
176.094963016

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.57458933125395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
0.2106345276666668

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.789340020074378

> <JCHEM_POLAR_SURFACE_AREA>
33.2

> <JCHEM_REFRACTIVITY>
49.2805

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-cotinine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3956

> <NAME>
Cotinine

> <CAS>
486-56-6

> <SYNONYMS>
(-)-Cotinine; (S)-(-)-Cotinine; (S)-Cotinine; Cotinina; Cotininum; S-(-)-Cotinine

> <TYPES>
Organic Compound; Amine; Amide; Food Toxin; Mammal Toxin; Metabolite; Industrial/Workplace Toxin; Animal Toxin; Natural Compound

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