89594
  -OEChem-02210611412D

 26 27  0     1  0  0  0  0  0999 V2000
    2.0000    1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.7306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8940   -1.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.3184    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.8084    1.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.8178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.4197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    2.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    2.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791    0.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355    1.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    2.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    2.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125    0.4491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  2  0  0  0  0
  4 18  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10  9  1  1  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
89594

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAc8AAAAAAAAAAAAAAAAAAYAEAACwAAAAAAAABAAAAHAAAgAAAAADBKAwAgD4EGgAQCJNnMAKggIIARCACMSA4INgIIAiYZJHRwOJgCCCEyMgAgICAEAcAAAAOAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(2S)-1-methylpyrrolidin-2-yl]pyridine

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(2S)-1-methylpyrrolidin-2-yl]pyridine

> <PUBCHEM_IUPAC_NAME>
3-[(2S)-1-methylpyrrolidin-2-yl]pyridine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(2S)-1-methylpyrrolidin-2-yl]pyridine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(2S)-1-methylpyrrolidin-2-yl]pyridine

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1

> <PUBCHEM_CACTVS_XLOGP>
1.305

> <PUBCHEM_OPENEYE_MF>
C10H14N2

> <PUBCHEM_OPENEYE_MW>
162.232

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCCC1C2=CN=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC[C@H]1C2=CN=CC=C2

> <PUBCHEM_CACTVS_TPSA>
16.13

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_SUBSTANCE_ID>
4007

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00745

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.5.99.4

> <PUBCHEM_SUBSTANCE_SYNONYM>
(S)-3-(1-methylpyrrolidin-2-yl)pyridine
54-11-5
C00745
Nicotine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
54-11-5

> <PUBCHEM_XREF_EXT_ID>
C00745

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00745

> <PUBCHEM_CID_ASSOCIATIONS>
89594  1

> <PUBCHEM_BONDANNOTATIONS>
2  3  8
2  4  8
3  9  8
4  11  8
5  11  8
5  9  8
10  9  5

$$$$