166410052
  -OEChem-06142410242D

 46 49  0     0  0  0  0  0  0999 V2000
    8.5991   -1.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.0381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7270    0.4619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -1.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -1.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4541   -1.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2479   -2.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1984   -1.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434   -0.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    1.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8350   -1.3269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6282   -2.2513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3352   -2.8857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4904   -2.5081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6863   -1.5787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.0695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3360    1.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -1.0131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -1.0131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.0819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7112   -1.5381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.1581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512   -1.5381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    1.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  6 45  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 22  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  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
 22 44  1  0  0  0  0
 24 25  3  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166410052

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAGCAAAWAAAAAsAAAAAAAAAFgB4AAAHgAYAAAADQjBnwQ/0LfMGADqGzd3dAiCgC01EqAJ2KE4dNiIaPrA3ZGUIYholgLIyecYiQAeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-cyclopropyl-5-methyl-imidazo[1,5-a]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-3-cyclopropyl-5-methyl-6-imidazo[1,5-a]pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-cyclopropyl-5-methylimidazo[1,5-a]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-cyclopropyl-5-methylimidazo[1,5-a]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-3-cyclopropyl-5-methyl-imidazo[1,5-a]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-cyclopropyl-5-methyl-imidazo[1,5-a]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N5O/c1-3-4-9-19(22-23-19)10-11-20-18(25)16-8-7-15-12-21-17(14-5-6-14)24(15)13(16)2/h1,7-8,12,14H,4-6,9-11H2,2H3,(H,20,25)

> <PUBCHEM_IUPAC_INCHIKEY>
RYGGBBVEQZQBSH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
335.17461031

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
335.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC2=CN=C(N12)C3CC3)C(=O)NCCC4(N=N4)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC2=CN=C(N12)C3CC3)C(=O)NCCC4(N=N4)CCC#C

> <PUBCHEM_CACTVS_TPSA>
71.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.17461031

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
12  16  8
12  19  8
13  17  8
17  20  8
19  20  8
2  10  8
2  12  8
2  13  8
3  10  8
3  16  8

$$$$
