5284604
  -OEChem-05211309452D

 41 45  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   -2.7122    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
    2.8660   -2.2122    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
    6.8418   -1.9932    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
    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
    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
    5.2638   -2.6377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879   -2.4155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.4471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957   -1.5709    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
    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  9  1  0  0  0  0
  1 18  1  0  0  0  0
  7  2  1  1  0  0  0
  2 35  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  1  0  0  0  0
  4 41  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  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 23  1  6  0  0  0
  9 17  1  0  0  0  0
  9 24  1  1  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 21  2  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284604

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
539

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAASAAAAA8YMEAAAAWAEjxAAAAHgAACAAADnzhmAYyBoMABgCIAqBSAAICCAAgIAAIiAFOiIgPJjKGsR+GeCOlwBGbuAf6/f/foAABAAAYQADQAAaQADSgAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R,4aS,7aR,12bS)-3-methyl-4a,9-bis(oxidanyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UQCNKQCJZOAFTQ-ISWURRPUSA-N

> <PUBCHEM_XLOGP3>
0.8

> <PUBCHEM_EXACT_MASS>
301.131408

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
301.33706

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O

> <PUBCHEM_CACTVS_TPSA>
70

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
301.131408

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
11  18  8
15  20  8
18  21  8
7  2  5
20  22  8
21  22  8
6  10  5
8  23  6
9  24  5

$$$$