5486554
  -OEChem-10101305032D

 50 55  0     1  0  0  0  0  0999 V2000
    2.2314    0.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561   -1.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1607   -0.9511    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.6897   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5133   -0.9511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3370   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -0.9511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2392    0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133   -1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5918    0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6897   -2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418   -1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8164   -1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7724   -1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5486   -0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -1.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -1.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    0.8266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    0.4887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254   -2.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239   -1.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476    0.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490    1.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840    0.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989    0.8349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -2.8526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -2.8526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215   -2.0203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0834   -2.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7941   -2.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638   -2.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6962   -2.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3916   -1.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1196   -0.5366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2115   -0.2578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503    2.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    2.9977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  7  2  1  1  0  0  0
  2 42  1  0  0  0  0
 15  3  1  1  0  0  0
  3 48  1  0  0  0  0
  4 24  1  0  0  0  0
  4 50  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  6  0  0  0
  9 15  1  0  0  0  0
  9 27  1  1  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 17  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  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 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5486554

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
582

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAGAAAASAAAAA8YMEAAAAWAEjxAAAAHgAACAAAD3zhmAYwBoMABgCAAiBCAAACCAAgIAAIiAAOiIgPNiKGsRuGeCOlwBGbuAfw8P8PoAABAAAYQADSAAaQADSgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol

> <PUBCHEM_IUPAC_NAME>
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2/t14-,15-,18+,19+,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JLVNEHKORQFVQJ-PYIJOLGTSA-N

> <PUBCHEM_XLOGP3>
-0.4

> <PUBCHEM_EXACT_MASS>
343.178358

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
343.4168

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1CN2CCC34C5C(CCC3(C2CC6=C4C(=C(C=C6)O)O5)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@]2([C@H]3CC4=C5[C@@]2(CCN3CC6CC6)[C@H]([C@@H]1O)OC5=C(C=C4)O)O

> <PUBCHEM_CACTVS_TPSA>
73.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.178358

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  17  8
11  19  8
17  23  8
19  24  8
7  2  5
23  25  8
24  25  8
15  3  5
6  10  5
8  26  6
9  27  5

$$$$