50931709
  -OEChem-05112417282D

 69 68  0     1  0  0  0  0  0999 V2000
    4.0010    3.5369    0.0000 Sn  0  4  0  0  0  0  0  0  0  0  0  0
    2.2690    9.5119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.5119    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4030    8.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.5119    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5991    8.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.5119    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7331    7.5119    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8671    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   10.5119    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4651    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   11.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   11.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    9.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   12.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    4.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    4.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    4.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    4.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    1.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    2.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    3.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    3.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    3.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    2.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    1.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    4.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    4.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    4.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    4.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    0.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    1.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   10.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    3.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751    4.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791   10.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   11.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450   11.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   11.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250   10.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    9.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871   12.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   12.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471   12.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    9.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 25  1  0  0  0  0
  2 69  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 19  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 27  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 30 68  1  0  0  0  0
M  CHG  4   3  -1   5  -1   7   1   8   1
M  RAD  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
50931709

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAACAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAECAAADQyBmAAyxoAQQgCBAiRCQwCCAAAgIgAgiAAFbIoKJiKS0dOAcABkwFEI2AewwOAOgEAAQAQIEAAAgACACBAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12N2O5.3C4H9.Sn/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17;3*1-3-4-2;/h4-6,13H,3H2,1-2H3;3*1,3-4H2,2H3;

> <PUBCHEM_IUPAC_INCHIKEY>
NMEXHQQQSCPNGD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
531.188100

> <PUBCHEM_MOLECULAR_FORMULA>
C22H39N2O5Sn

> <PUBCHEM_MOLECULAR_WEIGHT>
530.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC[Sn](CCCC)CCCC.CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC[Sn](CCCC)CCCC.CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
531.188100

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
18  24  3
23  25  8
23  26  8
25  28  8
26  29  8
28  30  8
29  30  8

$$$$