146152895
  -OEChem-06142410222D

 49 52  0     0  0  0  0  0  0999 V2000
    9.2619   -0.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -0.6345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.8665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.6713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    2.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619    3.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695    0.4761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793    0.0776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2368    0.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2368    1.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -1.6111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445   -1.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7869    1.9961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7869    1.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -2.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -0.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -3.2695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -3.2695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5719    3.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 37  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 13 28  3  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 20 40  1  0  0  0  0
 21 25  2  0  0  0  0
 21 27  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152895

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
639

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAWAAAAA8QAAAAAAAAFgB8AAAHgAYAAAADAjBnwQ/8J/MGADqGzd3dAiCgC0xEqAJ2CE4dJiIaPLAmZGUIAholALIyCcciICOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[4-(8-methyl-2-imidazo[1,2-a]pyridinyl)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21N5O/c1-3-4-12-22(25-26-22)13-11-20(28)23-18-9-7-17(8-10-18)19-15-27-14-5-6-16(2)21(27)24-19/h1,5-10,14-15H,4,11-13H2,2H3,(H,23,28)

> <PUBCHEM_IUPAC_INCHIKEY>
UCNAKOQBHDQNAN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
371.17461031

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
371.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CN2C1=NC(=C2)C3=CC=C(C=C3)NC(=O)CCC4(N=N4)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CN2C1=NC(=C2)C3=CC=C(C=C3)NC(=O)CCC4(N=N4)CCC#C

> <PUBCHEM_CACTVS_TPSA>
71.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.17461031

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
14  19  8
14  20  8
15  18  8
16  22  8
16  23  8
17  21  8
19  22  8
20  23  8
21  25  8
24  26  8
25  26  8
5  17  8
5  18  8
5  24  8
6  15  8
6  17  8

$$$$
