146152928
  -OEChem-06142410222D

 43 45  0     0  0  0  0  0  0999 V2000
    7.5687    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    3.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4347    0.7970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5687    1.2970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    2.0860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5687    2.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5687    0.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5687    0.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0687   -0.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    3.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    2.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0687    1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687    2.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    3.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687    2.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5687   -1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5687    2.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0687    1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0687   -2.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5687   -3.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9861    0.0849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6763   -0.3136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5436   -0.9676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5436   -0.1705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    4.2667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462    4.0090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    3.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    2.4803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462    1.7811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    1.5234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6513    1.3751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9610    1.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725    4.2937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    3.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610    3.5056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0937   -1.0366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0937   -1.8336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9861    1.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6763    1.4184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8787    2.5660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8787   -3.7041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 18  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 20  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 22  3  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152928

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
488

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAWLAAAAAAAAAAAAWAAABgAAAHgAYAAAACAjBlwQtkBfMEADqGRd3dAgAgC0xEqABUIE4cAiAaBJAyQEUAAAIFgLAQCEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[2-(6,7-dihydro-5<I>H</I>-pyrrolo[1,2-a]imidazol-2-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-5H-pyrrol[1,2-a]imidazol-2-yl)ethyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21N5O/c1-2-3-8-16(19-20-16)9-6-15(22)17-10-7-13-12-21-11-4-5-14(21)18-13/h1,12H,3-11H2,(H,17,22)

> <PUBCHEM_IUPAC_INCHIKEY>
BTEQZNPKLFWTAO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
299.17461031

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
299.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NCCC2=CN3CCCC3=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NCCC2=CN3CCCC3=N2

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.17461031

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
2  13  8
2  16  8
5  13  8
5  15  8

$$$$
