146152616
  -OEChem-06142410212D

 39 41  0     0  0  0  0  0  0999 V2000
    4.0384   -3.2366    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996   -3.8765    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9394   -2.6153    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3610    3.8765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6168    3.2087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.7907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.1707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    3.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    2.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1921    2.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1706    2.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    1.3278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704    1.8601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0721    3.4319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3145    3.6795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2575    2.3609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643    1.8286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6873    2.0323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    1.7847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    0.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7773    2.9002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 34  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 25  3  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 21 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152616

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
590

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oYAAAAAAAAAAAAAAEAAAAWAAAAAsAAAAAAAAAFgB4AAAHwAYAAAACAjBlxQ90LfMGADqGTd3dAiCgC03EqAJ2KG4dNiIaPrA3bGUIYholgLIyWcYiACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14F3N5O/c1-2-3-7-15(22-23-15)8-9-20-13(25)12-11-6-4-5-10-24(11)14(21-12)16(17,18)19/h1,4-6,10H,3,7-9H2,(H,20,25)

> <PUBCHEM_IUPAC_INCHIKEY>
QMQWERCCSYPIQI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
349.11504457

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14F3N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
349.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=C3C=CC=CN3C(=N2)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=C3C=CC=CN3C(=N2)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
71.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.11504457

> <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>
15  17  8
17  20  8
20  23  8
21  24  8
23  24  8
8  17  8
8  18  8
8  21  8
9  15  8
9  18  8

$$$$
