146152977
  -OEChem-06142410232D

 46 48  0     0  0  0  0  0  0999 V2000
    3.9021    1.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745   -1.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313    5.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    4.0345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844    0.9961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3564   -1.6775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654   -7.2653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223    4.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345    5.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034    2.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    5.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966    1.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4789    1.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522    5.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6654   -0.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654   -2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654   -3.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    6.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2994   -3.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0315   -3.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2994   -4.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0315   -4.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654   -5.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654   -6.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016    3.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849    3.0817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0918    5.5220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    5.8462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174    2.3720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7340    3.1646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827    4.8739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109    4.5497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637    0.4292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470   -0.3635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5437    0.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0955    1.1654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141    1.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0299   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    7.2653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625   -3.4553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5684   -3.4553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625   -5.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5684   -5.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  2  0  0  0  0
  7 27  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 21  3  0  0  0  0
 17 18  2  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152977

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
658

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAAABwAAAHgAIAAAADAjhngYzhJMIFED6Hy1y1AyiiCAvYiAIiCG9LNgO5rqEtTmfOSjmxgGYqY+cyDCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-(4-cyanophenyl)oxazol-4-yl]methyl]-N-methyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[[2-(4-cyanophenyl)-4-oxazolyl]methyl]-N-methylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[[2-(4-cyanophenyl)-1,3-oxazol-4-yl]methyl]-<I>N</I>-methylpropanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-(4-cyanophenyl)-1,3-oxazol-4-yl]methyl]-N-methylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[[2-(4-cyanophenyl)-1,3-oxazol-4-yl]methyl]-N-methyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-(4-cyanophenyl)oxazol-4-yl]methyl]-N-methyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19N5O2/c1-3-4-10-20(23-24-20)11-9-18(26)25(2)13-17-14-27-19(22-17)16-7-5-15(12-21)6-8-16/h1,5-8,14H,4,9-11,13H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RPIARMSJPBUARB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
361.15387487

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
361.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC1=COC(=N1)C2=CC=C(C=C2)C#N)C(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC1=COC(=N1)C2=CC=C(C=C2)C#N)C(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.15387487

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
17  18  8
2  18  8
2  19  8
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
6  17  8
6  19  8

$$$$
