24794036
  -OEChem-04192422012D

 54 57  0     1  0  0  0  0  0999 V2000
    6.3981   -1.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3468    1.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4291    0.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8139   -0.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.1227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3686    0.8718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.8773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8000   -0.1227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9061    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1777   -0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    0.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8413    0.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4236    0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8304   -0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0114    1.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4127    0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8249   -0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0059    1.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4072    0.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9950    1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066    1.7273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066   -0.9727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    1.8818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    1.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -1.1364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -1.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    1.8522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    1.8522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -1.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -1.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    1.4818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -0.7272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.4599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3066   -1.1359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6704   -0.4868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3986   -0.1626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4659   -0.6015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7592    2.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0771   -0.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3703    2.0198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4966    0.9447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3594    1.8107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4934    1.6735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 27  2  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  6  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  1  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  2  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24794036

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
561

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACxwAAAHgAEAAAADQzhngYyhpMQBACpA6VyUgKCCAAmIgAomCH+bNoNZjqEtZ+WOajmxhmK6ce/3ILOoAAAAAAAAABAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-[[3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]isoxazol-5-yl]methoxy]phenyl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[[3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-oxomethyl]-5-isoxazolyl]methoxy]phenyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-[[3-[(4<I>a</I><I>S</I>,8<I>a</I><I>R</I>)-3,4,4<I>a</I>,5,6,7,8,8<I>a</I>-octahydro-1<I>H</I>-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]methoxy]phenyl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[4-[[3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]methoxy]phenyl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-[[3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]carbonyl]-1,2-oxazol-5-yl]methoxy]phenyl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-[[3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]isoxazol-5-yl]methoxy]phenyl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N2O4/c1-15(25)16-6-8-19(9-7-16)27-14-20-12-21(23-28-20)22(26)24-11-10-17-4-2-3-5-18(17)13-24/h6-9,12,17-18H,2-5,10-11,13-14H2,1H3/t17-,18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OMUPUDARRWMTKJ-ROUUACIJSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
382.18925731

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
382.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC=C(C=C1)OCC2=CC(=NO2)C(=O)N3CCC4CCCCC4C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC=C(C=C1)OCC2=CC(=NO2)C(=O)N3CC[C@@H]4CCCC[C@H]4C3

> <PUBCHEM_CACTVS_TPSA>
72.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.18925731

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
17  18  8
18  19  8
2  19  8
2  6  8
21  22  8
21  23  8
22  25  8
23  26  8
24  25  8
24  26  8
6  17  8
7  29  6
8  30  5

$$$$