5311304
  -OEChem-05042419512D

 53 58  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
    2.8660   -1.9022    0.0000 C   0  0  2  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
    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
    2.8660    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
    7.8164   -1.4594    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
    8.6639   -1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3473   -0.6119    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
    9.1948   -1.1428    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
    2.8660   -2.5222    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
    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
    5.2638   -2.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7134   -2.0707    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
    8.3348   -2.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1893   -2.3194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6765   -0.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8219   -0.2828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7202   -1.4719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5239   -0.6174    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 18  1  0  0  0  0
  7  2  1  1  0  0  0
  2 42  1  0  0  0  0
 13  3  1  6  0  0  0
  3 51  1  0  0  0  0
  4 24  1  0  0  0  0
  4 53  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  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 14  1  0  0  0  0
  8 27  1  6  0  0  0
  9 13  1  0  0  0  0
  9 28  1  1  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 21 26  2  0  0  0  0
 21 44  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5311304

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
597

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAABgASAAAAA8YMEAAAAWAEjxAAAAHgAACAAAD3zhmAYwBoMABgCAAiBCAAACCAAgIAAIiAAOiIgPNiKGsRuGeCOlwBGbuAfw8P8PoAABAAAYQADSAAaQADSgAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>R</I>,4<I>a</I><I>S</I>,7<I>S</I>,7<I>a</I><I>R</I>,12<I>b</I><I>S</I>)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7<I>a</I>,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4<I>a</I>,7,9-triol

> <PUBCHEM_IUPAC_NAME>
(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-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,7S,7aR,12bS)-3-(cyclobutylmethyl)-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,7S,7aR,12bS)-3-(cyclobutylmethyl)-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/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NETZHAKZCGBWSS-CEDHKZHLSA-N

> <PUBCHEM_XLOGP3>
0.2

> <PUBCHEM_EXACT_MASS>
357.19400834

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
357.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(C1)CN2CCC34C5C(CCC3(C2CC6=C4C(=C(C=C6)O)O5)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(C1)CN2CC[C@]34[C@@H]5[C@H](CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O)O

> <PUBCHEM_CACTVS_TPSA>
73.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.19400834

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  17  8
11  18  8
17  21  8
18  24  8
7  2  5
21  26  8
24  26  8
13  3  6
6  10  5
8  27  6
9  28  5

$$$$