9549474
  -OEChem-04242423562D

 59 60  0     0  0  0  0  0  0999 V2000
    9.7200    5.4239    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690    3.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445    3.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690    1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445    1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2526    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548    7.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548    8.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208    9.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208   10.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868   10.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063    3.4240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179    3.6816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    3.6816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    3.4240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179    0.9384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063    1.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    1.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    0.9384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7134    1.8953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7134    2.7247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    4.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461    4.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348    4.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    4.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107    6.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122    5.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8008    5.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    6.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3767    7.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782    7.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668    7.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    7.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2428    9.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    8.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5329    8.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9314    9.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1088   10.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7102   10.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4968   10.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7238   11.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8768   11.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7200    5.4239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 59  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  3 47  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9549474

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
464

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7AAAAEAAAAAAAAAAAAAAAAQIAAAAgAAAAAAAAAEAAAAAAHAAQAAAADAjBAAQCAANAAACgAwRgQAAAAAAgAAAACAAoABgAAAIAgAAEAAAAgACIAAMQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-decyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide

> <PUBCHEM_IUPAC_CAS_NAME>
2-decyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-decyl-2-azatricyclo[7.3.0.0<SUP>3,7</SUP>]dodeca-1(9),3(7)-dien-8-imine;hydrobromide

> <PUBCHEM_IUPAC_NAME>
2-decyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-decyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrobromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-decyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-ylidene)amine;hydrobromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H34N2.BrH/c1-2-3-4-5-6-7-8-9-16-23-19-14-10-12-17(19)21(22)18-13-11-15-20(18)23;/h22H,2-16H2,1H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
FMEVPWMERPCLCQ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
394.19836

> <PUBCHEM_MOLECULAR_FORMULA>
C21H35BrN2

> <PUBCHEM_MOLECULAR_WEIGHT>
395.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCN1C2=C(CCC2)C(=N)C3=C1CCC3.Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCN1C2=C(CCC2)C(=N)C3=C1CCC3.Br

> <PUBCHEM_CACTVS_TPSA>
27.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.19836

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2  4  8
2  5  8
4  6  8
5  7  8
6  14  8
7  14  8

$$$$