2998485
  -OEChem-05112408132D

 59 62  0     1  0  0  0  0  0999 V2000
    3.6730    3.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822    0.4317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575   -0.7931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1141    0.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3378   -2.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0041   -1.4582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092    0.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    2.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368    0.8799    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9819    0.4448    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5092    1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876   -0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368    1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163    0.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8893   -0.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8553   -0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624   -0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5501   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4060   -1.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2970   -2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040    0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9918   -1.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4534   -3.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3501   -2.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6962   -3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444    1.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -0.1605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198    1.7378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212    2.4281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030    0.0796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430    0.0796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -0.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -0.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247    2.4281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    1.7378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    2.0062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    1.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188    0.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -0.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361    3.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -0.6311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1514   -0.8373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8535   -1.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6004   -1.4964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9809   -0.9948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5565    0.0423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2855    0.8762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4516    0.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5504   -3.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0658   -3.0561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7415   -2.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3610   -3.1682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1174   -3.8604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9184   -4.2171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2750   -3.4160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 43  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  2  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 22 46  1  0  0  0  0
 23 26  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2998485

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
620

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAAABgAAAHgAACAAAD0zhngYyiJMMFgCoA6TyTAKCgCAlAiAA2CF4ZNgKIPrAlZWHQYhkwAHYycf+2POPAAAAAAAAAAAAAAYAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethyl] 3-hydroxyadamantane-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-1-adamantanecarboxylic acid [2-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl] 3-oxidanyladamantane-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxyadamantane-1-carboxylic acid [2-keto-2-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H31NO5/c1-14-6-18(15(2)23(14)4-5-27-3)19(24)12-28-20(25)21-8-16-7-17(9-21)11-22(26,10-16)13-21/h6,16-17,26H,4-5,7-13H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
DZJVYXDAMKUXEQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
389.22022309

> <PUBCHEM_MOLECULAR_FORMULA>
C22H31NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
389.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(N1CCOC)C)C(=O)COC(=O)C23CC4CC(C2)CC(C4)(C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(N1CCOC)C)C(=O)COC(=O)C23CC4CC(C2)CC(C4)(C3)O

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.22022309

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
10  16  3
20  21  8
20  22  8
22  23  8
6  21  8
6  23  8
9  16  3

$$$$