5284594
  -OEChem-06201308382D

 50 55  0     1  0  0  0  0  0999 V2000
    2.2314   -0.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561   -2.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1607   -1.2611    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.6897   -0.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5133   -1.2611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3370   -0.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -1.2611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2392   -0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    0.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133   -2.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    0.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5918   -0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    0.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -2.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418   -1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8164   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7724   -2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5486   -1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    1.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    2.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -1.5840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -1.4975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    0.5166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    0.1787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254   -2.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239   -2.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476    0.0579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490    0.7481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840    0.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989    0.5249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215   -2.3303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0834   -2.5642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -3.1626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -3.1626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5260   -1.2216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638   -2.6377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6962   -2.6781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3916   -2.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1196   -0.8466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2115   -0.5678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503    1.9022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    2.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  6  2  1  1  0  0  0
  2 41  1  0  0  0  0
  3 23  1  0  0  0  0
  3 50  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  6  0  0  0
  8 17  1  0  0  0  0
  8 27  1  1  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 24  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  2  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284594

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAGAAAASAAAAA8YMEAAAAWAEjxAAAAHgAACAAAD3zhmAYwBoMABgCAAiBCAAACCAAgIAAIiAAOiIgPJiKGsRuGeCOlwBGbuAfw8P8PoAABAAAYQADQAAaQADSgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

> <PUBCHEM_IUPAC_NAME>
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t16-,19+,20+,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WJBLNOPPDWQMCH-MBPVOVBZSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
339.183444

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
339.4281

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=C1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC6CC6)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=C1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O

> <PUBCHEM_CACTVS_TPSA>
52.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.183444

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
10  14  8
10  19  8
14  22  8
19  23  8
6  2  5
22  25  8
23  25  8
5  9  5
7  26  6
8  27  5

$$$$