198289
  -OEChem-05042414582D

 45 46  0     1  0  0  0  0  0999 V2000
    2.8660   -0.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    3.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    3.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4806    0.0000 C   0  0  3  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
    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    0.4806    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
    4.7320    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    2.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    2.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075    3.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    3.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    2.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    4.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    4.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    4.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    4.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    2.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    0.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520    1.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    2.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 39  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  3  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
198289

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
408

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAYAAAAAsAAAAAAAAAAAAAAAAHgAACAAADVThgAYCCAMABgBIEACQCAoAAAAAAAAAAAFIAAABABIAgAAGQAAGAACDAAGYyGCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1-methyl-4-piperidyl) 2-cyclopentyl-2-hydroxy-pent-3-ynoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-cyclopentyl-2-hydroxy-3-pentynoic acid (1-methyl-4-piperidinyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1-methylpiperidin-4-yl) 2-cyclopentyl-2-hydroxypent-3-ynoate

> <PUBCHEM_IUPAC_NAME>
(1-methylpiperidin-4-yl) 2-cyclopentyl-2-hydroxypent-3-ynoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1-methylpiperidin-4-yl) 2-cyclopentyl-2-oxidanyl-pent-3-ynoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-cyclopentyl-2-hydroxy-pent-3-ynoic acid (1-methyl-4-piperidyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H25NO3/c1-3-10-16(19,13-6-4-5-7-13)15(18)20-14-8-11-17(2)12-9-14/h13-14,19H,4-9,11-12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GKCPDYHGDHCIJL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
279.18344366

> <PUBCHEM_MOLECULAR_FORMULA>
C16H25NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
279.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC#CC(C1CCCC1)(C(=O)OC2CCN(CC2)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC#CC(C1CCCC1)(C(=O)OC2CCN(CC2)C)O

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
279.18344366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  2  3

$$$$