71721498
  -OEChem-04242414122D

 38 39  0     0  0  0  0  0  0999 V2000
    2.8660   -1.2680    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7320    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.7321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.0727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -1.2120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -1.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    0.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    0.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -0.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542   -0.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -0.3460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -0.7446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -2.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -2.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    0.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    1.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445   -1.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -1.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249   -3.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5719   -3.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988   -2.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  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
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71721498

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
247

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAAAAGAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHABIAAABqAjBFgQywLAAAACiASRiQACSBAQgkAQYmCAgVLgIYKKAkJGAIABgiAAIyhcQgIAAAAAEAAEAACgAAAgAAgAAUAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4,7-dibromo-2-octyl-benzotriazole

> <PUBCHEM_IUPAC_CAS_NAME>
4,7-dibromo-2-octylbenzotriazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
4,7-dibromo-2-octylbenzotriazole

> <PUBCHEM_IUPAC_NAME>
4,7-dibromo-2-octylbenzotriazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,7-bis(bromanyl)-2-octyl-benzotriazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,7-dibromo-2-octyl-benzotriazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H19Br2N3/c1-2-3-4-5-6-7-10-19-17-13-11(15)8-9-12(16)14(13)18-19/h8-9H,2-7,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RCNIUQLWVBBJPN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
388.99252

> <PUBCHEM_MOLECULAR_FORMULA>
C14H19Br2N3

> <PUBCHEM_MOLECULAR_WEIGHT>
389.13

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCN1N=C2C(=CC=C(C2=N1)Br)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCN1N=C2C(=CC=C(C2=N1)Br)Br

> <PUBCHEM_CACTVS_TPSA>
30.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.99457

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
3  4  8
3  5  8
4  14  8
5  15  8

$$$$