146152575
  -OEChem-06142410202D

 47 49  0     1  0  0  0  0  0999 V2000
    4.9889   -0.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.6767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.9214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.0554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8958   -2.1767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.6767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4214    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.4214    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.9214    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977   -0.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977    2.0379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.5535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.5535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.3964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.3964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    1.4584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -0.5986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542   -0.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -2.2872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445   -1.8887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -1.0227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -1.4212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    2.3244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    2.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    0.5923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -0.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -0.5986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8819   -0.8106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 19  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 14 19  1  0  0  0  0
 14 22  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  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 24  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  3  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152575

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWAAAAAgAAAAAAAAAEAAAAAAHgAYAAAADSjBgAQDAAPAAADKGCFSEAgAAAAgAAAICIGIAAgAQBIAwSAUAAAAliCIAAMdAAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,3-dioxo-3<I>a</I>,4,7,7<I>a</I>-tetrahydroisoindol-2-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1,3-bis(oxidanylidene)-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,3-diketo-3a,4,7,7a-tetrahydroisoindol-2-yl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22N4O3/c1-3-4-9-18(20-21-18)10-11-19-15(23)12(2)22-16(24)13-7-5-6-8-14(13)17(22)25/h1,5-6,12-14H,4,7-11H2,2H3,(H,19,23)

> <PUBCHEM_IUPAC_INCHIKEY>
QBYQAGJOVQHEIW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
342.16919058

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
342.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NCCC1(N=N1)CCC#C)N2C(=O)C3CC=CCC3C2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)NCCC1(N=N1)CCC#C)N2C(=O)C3CC=CCC3C2=O

> <PUBCHEM_CACTVS_TPSA>
91.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.16919058

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  22  3
8  10  3
9  11  3

$$$$
