854019
  -OEChem-01230914282D

 25 26  0     1  0  0  0  0  0999 V2000
    2.6723    2.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -2.1739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.3261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5691    0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125    0.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791    0.3769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355    1.1660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    1.9938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    2.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    1.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -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  1  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_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
854019

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S)-1-methyl-5-(3-pyridyl)-2-pyrrolidone

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1

> <PUBCHEM_CACTVS_XLOGP>
0.4

> <PUBCHEM_EXACT_MASS>
176.094963

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
176.21508

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1[C@@H](CCC1=O)C2=CN=CC=C2

> <PUBCHEM_CACTVS_TPSA>
33.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.094963

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
11537576

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
San Diego Center for Chemical Genomics

> <PUBCHEM_EXT_DATASOURCE_REGID>
SDCCGMLS-0066565.P001

> <PUBCHEM_SUBSTANCE_COMMENT>
For NMR Fragment Screening

> <PUBCHEM_SUBSTANCE_SYNONYM>
SDCCGMLS-0066565.P001

> <PUBCHEM_XREF_EXT_ID>
SDCCGMLS-0066565.P001

> <PUBCHEM_EXT_DATASOURCE_URL>
http://sdccg.burnham.org

> <PUBCHEM_CID_ASSOCIATIONS>
854019  1

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
12  13  8
3  11  8
3  13  8
4  8  5
8  10  8
8  11  8

$$$$