5361917
 Wcorina  10100417263D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 52 57  0     1  0  0  0  0  0999 V2000
   -0.0167    1.5311   -0.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587   -2.1746    1.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083   -0.9374    3.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759   -5.1463    1.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    0.1217   -2.5362 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8084   -0.7399    0.0635 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4000    0.1645   -0.1179 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0163   -0.1568   -1.4818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8251   -0.4782   -1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435   -0.7391   -2.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592   -0.7753    1.4394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2872   -2.1511   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811    1.5279   -2.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493   -1.5737   -1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165   -0.0824    0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557    1.8763   -3.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692   -2.5764   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533   -0.1179   -3.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862    0.2816    2.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742   -0.5034    2.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861   -2.9339    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816    3.2718   -3.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244    2.9259   -4.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457   -3.9315   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   -4.3025    0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165   -4.7619    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    0.5161   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -1.1480   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8452   -0.5274   -3.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370   -1.7838   -2.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -0.1086    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489    1.6829   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8374    1.0520   -4.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0219    0.2177   -4.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4889    0.0602    3.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8750    3.3657   -4.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9564    2.7922   -5.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8326   -4.3431   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -5.8174    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -5.5355    1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 49  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  2  0  0  0  0
  4 25  1  0  0  0  0
  4 52  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 20  1  0  0  0  0
 11 32  1  0  0  0  0
 12 17  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 39  1  0  0  0  0
 17 24  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 26 51  1  0  0  0  0
M  CHG  1   5   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

$$$$