5361092
  -OEChem-06181300332D

 53 57  0     1  0  0  0  0  0999 V2000
    7.8003   -0.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.3079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124    0.2071    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.0682   -1.2838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9343   -0.7838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9343    0.2162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8652   -0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522   -2.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443   -1.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815   -0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502   -2.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8523   -2.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7203    1.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9771    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    2.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9785    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9262    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593    0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704   -0.7387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568   -0.7286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431   -2.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8342   -2.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4559   -1.3920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0488   -0.7053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5899    0.4714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751   -0.2472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668    1.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697    1.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5493   -3.3259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475   -3.3290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0659   -2.9143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4623   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2951    0.9530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0488    1.7111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5367    2.1213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372   -0.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5440    2.8855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8924    3.4722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594    1.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110    1.1829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.9384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    3.4199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070    2.7683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    1.3708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.5491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  1 43  1  0  0  0  0
  2 23  1  0  0  0  0
  2 53  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  1  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  2  0  0  0  0
 10 20  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  2  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  2  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5361092

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
492

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAABgAAAAAAA8YMEAAAAWAADxAAAAHgAACAAAD2zBmAQwBoMAAgCAAiBCAAACAAAgIAAIiAAOCIgKJiKCkROEcAAkwBGYmAew4PQPoAABAAAQAADQAAaAADQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IFKLAQQSCNILHL-QHAWAJNXSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
327.219829

> <PUBCHEM_MOLECULAR_FORMULA>
C21H29NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
327.46046

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2(C3CC4=C(C2(C1)CCN3CC5CCC5)C=C(C=C4)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC[C@]2([C@H]3CC4=C([C@]2(C1)CCN3CC5CCC5)C=C(C=C4)O)O

> <PUBCHEM_CACTVS_TPSA>
43.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.219829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  1  5
10  15  8
10  20  8
15  22  8
20  23  8
22  24  8
23  24  8
4  8  5
6  25  5

$$$$