5361917
  -OEChem-10101305032D

 53 57  0     1  0  0  0  0  0999 V2000
    3.4219    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    3.1561    3.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314    5.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    4.4016    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    1.6897    4.8771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5133    4.4016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3370    4.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2392    5.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918    5.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.4016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6897    5.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1166    4.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370    5.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    3.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8487    4.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    6.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845    3.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8234    5.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1422    5.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    7.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    7.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    7.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284    4.0786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    6.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795    5.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    5.7584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496    4.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    3.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114    3.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9476    5.7205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490    6.4108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254    2.8679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    3.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1392    4.2415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802    3.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233    2.8227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    3.5657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0650    4.4421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3437    5.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    6.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5901    6.0274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    7.5648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    8.3503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  2  1  1  0  0  0
  2 50  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 21  2  0  0  0  0
  5 26  1  0  0  0  0
  5 53  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  1  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  6  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 21  1  0  0  0  0
 12 33  1  1  0  0  0
 13 18  2  0  0  0  0
 13 22  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 18  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 40  1  0  0  0  0
 18 25  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 27 52  1  0  0  0  0
M  CHG  2   1  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
5361917

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
664

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAEAAAAAAAAAAAGAAAASAAAAA8YMEAAAAWAEjxAAAAHgAACAAAD3zhmAYyBoMABgCIAqBSAAICCAAgIAAIiAFOiIgPJjKGsR+GeCOlwBGbuAf6/f/foAABAAAYQADQAAaQADSgAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25NO4.BrH/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13;/h4-5,12,16,19,25H,2-3,6-11H2,1H3;1H/t16-,19+,20+,21-,22?;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
IFGIYSGOEZJNBE-KNLJMPJLSA-N

> <PUBCHEM_EXACT_MASS>
435.10452

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26BrNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
436.33944

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+]1(CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)CC6CC6.[Br-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+]1(CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)CC6CC6.[Br-]

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
435.10452

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  33  5
13  18  8
13  22  8
18  25  8
8  2  5
22  26  8
25  27  8
26  27  8
6  19  3
7  10  5
9  28  6

$$$$