70198067
  -OEChem-04252423072D

 56 55  0     1  0  0  0  0  0999 V2000
    3.1350    2.1200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661    8.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001    9.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    4.1200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8671    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    3.6200    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4340    8.2400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5680    7.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340    9.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    7.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340    7.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001    8.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    9.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    6.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695    7.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666    7.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    8.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    8.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167    9.3181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    9.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    7.0640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    6.8370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4710    7.6840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    9.7260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140    9.1060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    8.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    8.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    8.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    7.7031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    6.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    6.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7030    8.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 26  1  0  0  0  0
  2 15  1  0  0  0  0
  2 47  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 27  1  0  0  0  0
  6 56  1  0  0  0  0
  7 27  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  2  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
70198067

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
393

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQECAAADwiF2ACyyIAQQgiJAiTSSwCCAAAgAhAoiAEAZIoIIDKgkZGAYABkgAAoyAeYyFAPAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethyl-2,5-dimethyl-hexanoic acid;2-[(2-nitrophenyl)methylsulfanyl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-2,5-dimethylhexanoic acid;2-[(2-nitrophenyl)methylthio]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethyl-2,5-dimethylhexanoic acid;2-[(2-nitrophenyl)methylsulfanyl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-ethyl-2,5-dimethylhexanoic acid;2-[(2-nitrophenyl)methylsulfanyl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethyl-2,5-dimethyl-hexanoic acid;2-[(2-nitrophenyl)methylsulfanyl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethyl-2,5-dimethyl-hexanoic acid;2-[(2-nitrobenzyl)thio]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20O2.C9H9NO4S/c1-5-10(4,9(11)12)7-6-8(2)3;11-9(12)6-15-5-7-3-1-2-4-8(7)10(13)14/h8H,5-7H2,1-4H3,(H,11,12);1-4H,5-6H2,(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
OVOOOGXBYHXLQB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
399.17155882

> <PUBCHEM_MOLECULAR_FORMULA>
C19H29NO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
399.5

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

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

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.17155882

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
19  21  8
19  22  8
21  23  8
22  24  8
23  25  8
24  25  8
9  14  3

$$$$