70598107
  -OEChem-05102405442D

 41 41  0     1  0  0  0  0  0999 V2000
    3.3398    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9180    6.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3597    2.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1414    3.8540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    6.5610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205    5.7791    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2867    4.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955    6.0017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7205    3.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955    3.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773    4.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082    6.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3712    5.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3712    3.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847    7.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    5.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2773    4.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2773    5.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253    6.3644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    5.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    4.4916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807    6.2064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    3.8392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205    3.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265    3.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236    7.1381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    5.9272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3641    6.5328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5104    7.1593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695    7.5803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    7.6785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    5.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164    4.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    5.2545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8130    5.7110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930    2.5274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6795    4.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  0  0  0  0
  2  8  1  0  0  0  0
  2 31  1  0  0  0  0
  3 15  1  0  0  0  0
  3 39  1  0  0  0  0
  4 18  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 19  2  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70598107

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
272

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAABgAAAAABAAAAHgAQCAAADDzhmAYyBoLAAgCAAiBCAAACAAAgIAAIiIAOiIgLNiKCkROEcAEk0BGZmAfQ8PcOoAABAAAYQABAAAIAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(isopropylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,2,5-triol;hydrobromide

> <PUBCHEM_IUPAC_CAS_NAME>
6-(propan-2-ylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,2,5-triol;hydrobromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(propan-2-ylamino)-6,7,8,9-tetrahydro-5<I>H</I>-benzo[7]annulene-1,2,5-triol;hydrobromide

> <PUBCHEM_IUPAC_NAME>
6-(propan-2-ylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,2,5-triol;hydrobromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(propan-2-ylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,2,5-triol;hydrobromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(isopropylamino)-6,7,8,9-tetrahydro-5H-benzocycloheptene-1,2,5-triol;hydrobromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H21NO3.BrH/c1-8(2)15-11-5-3-4-9-10(13(11)17)6-7-12(16)14(9)18;/h6-8,11,13,15-18H,3-5H2,1-2H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
YQIQAWGWWHDDDK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
331.07831

> <PUBCHEM_MOLECULAR_FORMULA>
C14H22BrNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
332.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NC1CCCC2=C(C1O)C=CC(=C2O)O.Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NC1CCCC2=C(C1O)C=CC(=C2O)O.Br

> <PUBCHEM_CACTVS_TPSA>
72.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.07831

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
11  12  8
11  14  8
12  15  8
14  19  8
15  18  8
18  19  8
8  2  3
6  5  3

$$$$