56642884
  -OEChem-05132420182D

 68 68  0     1  0  0  0  0  0999 V2000
    4.1840    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8671    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.6200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1350    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4030    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   10.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    5.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    5.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    6.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    6.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    7.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    8.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    7.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    7.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    9.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    9.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    4.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    5.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    9.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210   10.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   11.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   10.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    8.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    8.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    9.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    7.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    5.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    4.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
 13  5  1  1  0  0  0
  6  9  1  0  0  0  0
 11  6  1  6  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 38  1  0  0  0  0
 14 20  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 21  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 49  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 29  1  0  0  0  0
 24 56  1  0  0  0  0
 25 30  2  0  0  0  0
 25 57  1  0  0  0  0
 26 31  1  0  0  0  0
 26 58  1  0  0  0  0
 27 32  2  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 33  2  0  0  0  0
 29 63  1  0  0  0  0
 30 33  1  0  0  0  0
 30 64  1  0  0  0  0
 31 34  2  0  0  0  0
 31 65  1  0  0  0  0
 32 34  1  0  0  0  0
 32 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
56642884

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
566

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sCAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHAAMAAAADSjBGAQyAIIAAACBAiBCAAACAAAgAAAYiAAIAIgIYCKAkRGUIAAggACIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;N-[(1S)-1-benzyl-2-[[(1S)-1-benzyl-2-[methyl(nitroso)amino]ethyl]-nitroso-amino]ethyl]-N-isopentyl-nitrous amide

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;N-methyl-N-[(2S)-2-[[(2S)-2-[3-methylbutyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;<I>N</I>-methyl-<I>N</I>-[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[3-methylbutyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide

> <PUBCHEM_IUPAC_NAME>
sodium;N-methyl-N-[(2S)-2-[[(2S)-2-[3-methylbutyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;N-methyl-N-[(2S)-2-[[(2S)-2-[3-methylbutyl(nitroso)amino]-3-phenyl-propyl]-nitroso-amino]-3-phenyl-propyl]nitrous amide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;N-[(1S)-1-benzyl-2-[[(1S)-1-benzyl-2-[methyl(nitroso)amino]ethyl]-nitroso-amino]ethyl]-N-isoamyl-nitrous amide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H34N6O3.Na/c1-20(2)14-15-29(26-32)24(17-22-12-8-5-9-13-22)19-30(27-33)23(18-28(3)25-31)16-21-10-6-4-7-11-21;/h4-13,20,23-24H,14-19H2,1-3H3;/q;+1/t23-,24-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
UNHZFETYEMDHIF-UKOKCHKQSA-N

> <PUBCHEM_EXACT_MASS>
477.25900825

> <PUBCHEM_MOLECULAR_FORMULA>
C24H34N6NaO3+

> <PUBCHEM_MOLECULAR_WEIGHT>
477.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCN(C(CC1=CC=CC=C1)CN(C(CC2=CC=CC=C2)CN(C)N=O)N=O)N=O.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCN([C@@H](CC1=CC=CC=C1)CN([C@@H](CC2=CC=CC=C2)CN(C)N=O)N=O)N=O.[Na+]

> <PUBCHEM_CACTVS_TPSA>
98

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
477.25900825

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
20  24  8
20  25  8
21  26  8
21  27  8
24  29  8
25  30  8
26  31  8
27  32  8
29  33  8
30  33  8
31  34  8
32  34  8
13  5  5
11  6  6

$$$$