56973039
  -OEChem-05112402002D

 50 49  0     0  0  0  0  0  0999 V2000
    9.5159    3.9767    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7839    3.9767    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2480    4.9767    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8820    5.3427    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8820    3.6106    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518    4.9767    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4178    3.6106    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4178    5.3427    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0159    4.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0159    3.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2839    3.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2839    4.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.0504    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7690    4.0115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.5504    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.6499    3.4767    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.3568    3.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    2.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780    4.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    7.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    6.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    4.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600    4.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311    0.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    4.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178    4.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.5504    0.0000 B   0  5  0  0  0  2  0  0  0  0  0  0
    3.8708    2.8558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875    3.6485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    2.6357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194    1.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    5.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    8.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    7.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    7.6064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    8.4533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    8.2264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    6.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    5.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    5.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518    1.1332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685    1.9259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    3.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    5.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    0.8186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    0.3142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 16  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  2 16  1  0  0  0  0
  2 28  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 28  1  0  0  0  0
  8 28  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 15 25  1  0  0  0  0
 15 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 23  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  CHG  4  13   1  15   1  16  -1  29  -1
M  END
> <PUBCHEM_COMPOUND_CID>
56973039

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
541

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceJzucBgAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAQHQQAQAAACADBAhQvkBcMEAKgABAnZHAAgC0REqAJQAAYMACASAAAiAAUAAAIAAKAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H21BN3.C2F6NO4S2/c1-5-6-7-12-8-9-13(10-12)11-14(2,3)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8-10H,5-7H2,1-4H3;/q+1;-1

> <PUBCHEM_IUPAC_INCHIKEY>
BKIUZINLXNCWRR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
474.1001466

> <PUBCHEM_MOLECULAR_FORMULA>
C12H21BF6N4O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
474.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
[B-]([N+]1=CN(C=C1)CCCC)[N+](C)(C)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
[B-]([N+]1=CN(C=C1)CCCC)[N+](C)(C)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
474.1001466

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
14  19  8
14  24  8
15  19  8
15  25  8
24  25  8

$$$$