14592
  -OEChem-05092405092D

 39 40  0     1  0  0  0  0  0999 V2000
    3.7320    1.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4806    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5411    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    1.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075    2.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    2.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    1.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.5175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14592

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
178

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHAAAAAAADCjBGAQyAIMAAACAAiBCAAACAAAgAAAIiAAIAIgIICKAkRGEIAAggACIiAcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1-benzylbutyl)pyrrolidine

> <PUBCHEM_IUPAC_CAS_NAME>
1-(1-phenylpentan-2-yl)pyrrolidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(1-phenylpentan-2-yl)pyrrolidine

> <PUBCHEM_IUPAC_NAME>
1-(1-phenylpentan-2-yl)pyrrolidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(1-phenylpentan-2-yl)pyrrolidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1-benzylbutyl)pyrrolidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
OJCPSBCUMRIPFL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
217.183049738

> <PUBCHEM_MOLECULAR_FORMULA>
C15H23N

> <PUBCHEM_MOLECULAR_WEIGHT>
217.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(CC1=CC=CC=C1)N2CCCC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(CC1=CC=CC=C1)N2CCCC2

> <PUBCHEM_CACTVS_TPSA>
3.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
217.183049738

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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
10  13  8
12  14  8
13  15  8
14  16  8
15  16  8
2  7  3

$$$$