53356611
  -OEChem-04262403252D

 41 42  0     1  0  0  0  0  0999 V2000
    2.0809    3.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4687   -0.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6948    0.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0946    0.1641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190    1.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7119    3.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7119    1.0880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7119    3.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0048    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7119    1.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0048    1.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602   -1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8428   -1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341   -2.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8343   -2.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6168   -3.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2170   -2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6082   -3.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0179    2.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290    3.3320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290    1.2582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0179    1.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2488    3.8122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514    4.1011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724    4.1011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750    3.8122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    2.4506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746    0.5152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    1.5578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7172   -0.3278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0655   -0.8866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4331   -0.4014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6194   -2.6571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2117   -1.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2393   -4.1538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8317   -3.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8455   -4.3653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 34  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  8  4  1  1  0  0  0
  4 13  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53356611

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
324

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAQAAABAAAAHgAQCAAADDzhmAYwCILABgCIAiBCGACCAAAgAAAIiIAICIkINiKAsRiMcAAk1gEIuAeQwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzyl N-[(1R,2Z,4S)-4-hydroxycyclooct-2-en-1-yl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(1R,2Z,4S)-4-hydroxy-1-cyclooct-2-enyl]carbamic acid (phenylmethyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzyl <I>N</I>-[(1<I>R</I>,2<I>Z</I>,4<I>S</I>)-4-hydroxycyclooct-2-en-1-yl]carbamate

> <PUBCHEM_IUPAC_NAME>
benzyl N-[(1R,2Z,4S)-4-hydroxycyclooct-2-en-1-yl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(phenylmethyl) N-[(1R,2Z,4S)-4-oxidanylcyclooct-2-en-1-yl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1R,2Z,4S)-4-hydroxycyclooct-2-en-1-yl]carbamic acid benzyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21NO3/c18-15-9-5-4-8-14(10-11-15)17-16(19)20-12-13-6-2-1-3-7-13/h1-3,6-7,10-11,14-15,18H,4-5,8-9,12H2,(H,17,19)/b11-10-/t14-,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AXHCDPGMGGQMOH-HIZYVFIXSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
275.15214353

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
275.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C=CC(C1)NC(=O)OCC2=CC=CC=C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC[C@@H](/C=C\[C@@H](C1)NC(=O)OCC2=CC=CC=C2)O

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.15214353

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  1  5
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
8  4  5

$$$$