408
  -OEChem-05302104122D

 25 26  0     1  0  0  0  0  0999 V2000
    3.9538    2.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3261    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0570    0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184    0.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906    1.1660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    0.3769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    2.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    1.9938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345    0.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    0.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    1.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
408

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
205

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAABgAAAHgAAAAAADCjBmgQ+gJMIEACoAjF3VACCgCAxAiAI2CE4ZJgIIPLA0ZGEIAhghgDIyAcciICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methyl-5-(3-pyridyl)pyrrolidin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-5-(3-pyridinyl)-2-pyrrolidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methyl-5-pyridin-3-ylpyrrolidin-2-one

> <PUBCHEM_IUPAC_NAME>
1-methyl-5-pyridin-3-ylpyrrolidin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-5-pyridin-3-yl-pyrrolidin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cotinine

> <PUBCHEM_IUPAC_INCHI>
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

> <PUBCHEM_IUPAC_INCHIKEY>
UIKROCXWUNQSPJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.3

> <PUBCHEM_EXACT_MASS>
176.094963011

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
176.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(CCC1=O)C2=CN=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(CCC1=O)C2=CN=CC=C2

> <PUBCHEM_CACTVS_TPSA>
33.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.094963011

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
12  13  8
3  11  8
3  13  8
4  8  3
8  10  8
8  11  8

$$$$
