5360516
  -OEChem-05112402192D

 51 55  0     1  0  0  0  0  0999 V2000
    2.2314    0.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561   -1.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1607   -0.8884    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.6897   -0.4129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5133   -0.8884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3370   -0.4129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -0.8884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2392    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133   -1.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5918    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    1.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -2.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418   -1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    2.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8164   -1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4976   -2.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4722   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2042   -3.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -1.2114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -1.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    0.8893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    0.5514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254   -2.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239   -1.7318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476    0.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490    1.1208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840    0.4684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989    0.8976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -2.7900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -2.7900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638   -2.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215   -1.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0834   -2.1915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503    2.2748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    3.0603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9984   -0.8040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6110   -2.5093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0765   -1.7662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3334   -1.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6115   -2.9029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0222   -3.6775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7969   -3.2667    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 39  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  1  0  0  0  0
  4 45  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 27  1  6  0  0  0
  9 17  1  0  0  0  0
  9 28  1  1  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  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 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5360516

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
658

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAASAAAAA8YMEAAAAWAEjxAAAAHgAACAAADnzhmAYyBoMABgCIAqBSAAKCCAAgIAAIiAFOiIgPJjKGsR+GeCOlwBGbuAf6/f/foAABAAAYQADQAAaQADSgAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>R</I>,4<I>a</I><I>S</I>,7<I>a</I><I>R</I>,12<I>b</I><I>S</I>)-4<I>a</I>,9-dihydroxy-3-(3-methylbut-2-enyl)-2,4,5,6,7<I>a</I>,13-hexahydro-1<I>H</I>-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25NO4/c1-12(2)6-9-22-10-8-20-17-13-3-4-14(23)18(17)26-19(20)15(24)5-7-21(20,25)16(22)11-13/h3-4,6,16,19,23,25H,5,7-11H2,1-2H3/t16-,19+,20+,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OHKCLOQPSLQCQR-MBPVOVBZSA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
355.17835828

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
355.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)C

> <PUBCHEM_CACTVS_TPSA>
70

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.17835828

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
-1

> <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  27  6
9  28  5

$$$$