6918537
  -OEChem-05142405242D

 47 50  0     1  0  0  0  0  0999 V2000
    3.6730    2.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6305   -1.7389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163   -0.3247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8553   -0.5141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5278   -3.1407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092    0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    1.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368    0.3824    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9819   -0.0527    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5092    1.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876   -0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368    1.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    0.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822   -0.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8893   -0.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6324   -1.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2136    0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4711   -0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2122    0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5801   -2.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444    0.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198    1.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212    1.9305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030   -0.4179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -0.4179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -1.0668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -0.8591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247    1.9305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    1.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    1.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    0.8131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188    0.2905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -0.6895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0558   -0.9236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361    3.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901    0.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9202    0.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0660   -1.3956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3106    1.0318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6147    0.5799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7526   -1.1512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0499   -0.3766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8246    0.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1798    0.9863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 38  1  0  0  0  0
  2 17  2  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 37  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 22  3  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  1  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6918537

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
523

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAAAAAAAAHgAQCAAADezBgAQAAAPAAgAYBAEQEAAAAAAAAAAAAICIAAAAwAIAgCAUQAAGFgCAAAmQ0PMOAAAAAAAAAAAAAAaEAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-1-[2-[(3-hydroxy-1-adamantyl)amino]-1-oxoethyl]-2-pyrrolidinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile

> <PUBCHEM_IUPAC_NAME>
(2S)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-1-[2-[(3-oxidanyl-1-adamantyl)amino]ethanoyl]pyrrolidine-2-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SYOKIDBDQMKNDQ-XWTIBIIYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
303.19467705

> <PUBCHEM_MOLECULAR_FORMULA>
C17H25N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
303.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@H](N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N

> <PUBCHEM_CACTVS_TPSA>
76.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.19467705

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
18  22  5
8  15  3
9  15  3

$$$$