6852391
  -OEChem-05201305002D

 57 59  0     1  0  0  0  0  0999 V2000
   11.9216    5.0559    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    9.5165    4.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362    4.7214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845    3.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384    3.9449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2618    7.3441    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7840    5.3955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5251    6.3615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5160    4.3955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0160    5.2616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0793    4.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    5.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021    4.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572    8.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1753    7.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2437    8.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1391    9.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774    3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256   10.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    3.4966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4043    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    2.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597    1.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867    2.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009    0.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350    0.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0040    4.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3051    7.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2060    3.8586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3260    5.7985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610    3.8623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.9163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490    6.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6388    6.5334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8872    5.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072    8.9402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7757    8.2953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231    8.3172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7417    8.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4275    7.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    8.1438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252    8.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891   10.3414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7576    9.6966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734    9.5802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6592   10.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778   10.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    3.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423    4.7657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122    4.5594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586    1.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483    2.7103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393    0.4193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290    1.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  2  1  1  0  0  0
 10  2  1  1  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  2  0  0  0  0
  5 21  1  0  0  0  0
  5 54  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  1  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  6  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  2  0  0  0  0
 24 53  1  0  0  0  0
 25 27  2  0  0  0  0
 25 55  1  0  0  0  0
 26 27  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  CHG  2   1  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
6852391

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAEAAAAAAAAAAAEgAAAWAAAAA8WIAABgAAAAABAAAAHgAACAAADTzhmAYyCIMABgCIAiDSCAACAAAgAAAIiAEIAIgKMDaAlRCHYAAn4AGYiAfY6OyOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30NO4.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14;/h5-9,15-20,23H,3-4,10-13H2,1-2H3;1H/q+1;/p-1/t15?,16-,17-,18+,19-,20+,22?;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
HOZOZZFCZRXYEK-HNHWXVNLSA-M

> <PUBCHEM_EXACT_MASS>
439.135821

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30BrNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
440.3712

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C.[Br-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C.[Br-]

> <PUBCHEM_CACTVS_TPSA>
59.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.135821

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  2  5
9  2  5
20  21  5
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
7  28  5
8  29  6

$$$$