16086382
  -OEChem-04242421392D

 29 30  0     1  0  0  0  0  0999 V2000
    2.0000   -1.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785    0.9559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6064    0.5041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6064   -0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120    1.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673    1.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6047   -1.1241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2264   -0.5050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5729    1.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8034    1.5673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160    1.3952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4402    0.3573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  6  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16086382

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
227

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAEAAAAAAAAAAAAABgAAAAAAAwAAAAAAAYAAABAAAAHgBQAAABrQTBmAYyBoBABACAAiBCAAACCAAgIAQAiIAGCKgMJiKEsBuAMCAk0BEIqhfw0PAOgwABEIAYBAAGAAIhADAIAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(7R)-3-bromo-2,5-dimethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methanamine

> <PUBCHEM_IUPAC_CAS_NAME>
[(7R)-3-bromo-2,5-dimethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(7<I>R</I>)-3-bromo-2,5-dimethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methanamine

> <PUBCHEM_IUPAC_NAME>
[(7R)-3-bromo-2,5-dimethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(7R)-3-bromanyl-2,5-dimethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(7R)-3-bromo-2,5-dimethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14BrNO2/c1-14-9-4-8(12)11(15-2)7-3-6(5-13)10(7)9/h4,6H,3,5,13H2,1-2H3/t6-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MPBCKKVERDTCEL-LURJTMIESA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
271.02079

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14BrNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
272.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C2=C1C(C2)CN)OC)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C2=C1[C@@H](C2)CN)OC)Br

> <PUBCHEM_CACTVS_TPSA>
44.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
271.02079

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10  12  8
11  13  8
12  13  8
5  9  6
7  10  8
7  8  8
8  11  8

$$$$