72201032
  -OEChem-04262421562D

 47 48  0     1  0  0  0  0  0999 V2000
    3.1350    1.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214    7.4603    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3159    6.4897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146    5.6807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378    8.2650    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2378    6.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916    7.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916    6.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214    7.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484    9.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3214    6.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255    8.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255    6.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5595    7.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5595    6.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5238    5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6578    5.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503    8.3612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9867    6.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    6.3463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    7.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7137    8.0709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378    9.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410    9.8049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    9.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255    9.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255    5.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7308    6.9505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226    8.2703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226    6.6503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7760    4.9452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1135    5.7032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    4.5967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    4.5100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    2.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    2.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9091    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 47  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  6 35  1  0  0  0  0
  7 14  2  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  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 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  3  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72201032

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
384

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAAAFgBAAAAHgAQDAAADCjhmAYzAIPAAADgEiJiJACCAAEgAAAJiIAYBIgIYCKAmRGUIAhgkACIiAcQgIAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-isoindoline;1-hydroperoxyperoxybut-2-yne

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole;1-hydroperoxydioxy-2-butyne

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4,5-dihydro-1<I>H</I>-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole;1-hydroperoxyperoxybut-2-yne

> <PUBCHEM_IUPAC_NAME>
2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole;1-hydroperoxyperoxybut-2-yne

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole;1-(dioxidanylperoxy)but-2-yne

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-hydroperoxyperoxybut-2-yne;2-(2-imidazolin-2-ylmethyl)-1-methyl-isoindoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H17N3.C4H6O4/c1-10-12-5-3-2-4-11(12)8-16(10)9-13-14-6-7-15-13;1-2-3-4-6-8-7-5/h2-5,10H,6-9H2,1H3,(H,14,15);5H,4H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VLGQYXJKDWPZGL-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
333.16885622

> <PUBCHEM_MOLECULAR_FORMULA>
C17H23N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
333.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC#CCOOOO.CC1C2=CC=CC=C2CN1CC3=NCCN3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC#CCOOOO.CC1C2=CC=CC=C2CN1CC3=NCCN3

> <PUBCHEM_CACTVS_TPSA>
75.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
333.16885622

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10  11  8
10  15  8
11  16  8
15  17  8
16  18  8
17  18  8
8  13  3

$$$$