2999254
  -OEChem-04162404462D

 62 65  0     1  0  0  0  0  0999 V2000
   10.8853    0.2786    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    3.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822    0.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575   -0.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1141    0.8115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512    0.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9376    1.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624   -0.8615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368    0.7421    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9819    0.3070    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5092    1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368    1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8893   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5283   -0.6027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8553   -0.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8866    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3054   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1441   -0.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036   -1.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0107   -2.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519   -3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9766   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444    1.0982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -0.2983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212    2.2903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030   -0.0582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -0.0582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -0.7070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -0.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247    2.2903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    1.8684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    1.1728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188    0.6503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -0.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361    3.5004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -0.7689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1514   -0.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3994   -1.2091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9836    0.9433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2878    0.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8671   -1.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6956   -1.7138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4256   -1.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7229   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7416   -1.5654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480   -2.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4491   -2.9729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530   -3.3400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5914   -4.0993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3508   -3.6609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1371   -2.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5755   -2.1152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8161   -1.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 23  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  1  0  0  0  0
  2 44  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  2  0  0  0  0
  5 22  2  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  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
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2999254

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
772

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OABAAAAAAAAAAAAAAAAAASAAAAAwYMGAAAAAAAAAAAAAHgQACAAAD2zlwAaCCAMABgoIAAGQGHJAAAAAABAAAAFIAAACABIgAAQHQAAEBgCwAAHKyPCPAAAAAAAAAAAAAAYAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[(1,1-dioxothiolan-3-yl)-isobutyl-amino]-2-oxo-ethyl] 3-hydroxyadamantane-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-1-adamantanecarboxylic acid [2-[(1,1-dioxo-3-thiolanyl)-(2-methylpropyl)amino]-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[[1,1-bis(oxidanylidene)thiolan-3-yl]-(2-methylpropyl)amino]-2-oxidanylidene-ethyl] 3-oxidanyladamantane-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxyadamantane-1-carboxylic acid [2-[(1,1-diketothiolan-3-yl)-isobutyl-amino]-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H33NO6S/c1-14(2)10-22(17-3-4-29(26,27)12-17)18(23)11-28-19(24)20-6-15-5-16(7-20)9-21(25,8-15)13-20/h14-17,25H,3-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RDNOOZGCWVHWPC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
427.20285895

> <PUBCHEM_MOLECULAR_FORMULA>
C21H33NO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
427.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CN(C1CCS(=O)(=O)C1)C(=O)COC(=O)C23CC4CC(C2)CC(C4)(C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CN(C1CCS(=O)(=O)C1)C(=O)COC(=O)C23CC4CC(C2)CC(C4)(C3)O

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.20285895

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
11  18  3
12  18  3
21  8  3

$$$$