146149846
  -OEChem-06142410202D

 43 45  0     0  0  0  0  0  0999 V2000
    6.2619   -2.8949    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -3.8949    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -4.8949    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.9334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189    1.9178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2251    0.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -1.3953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.6996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    1.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    2.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    3.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817    4.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170    0.5915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -0.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.4200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.4200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.8123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.5026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.2872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -4.9775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -5.3698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -5.3698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598    2.2863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242    1.5064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787   -0.7368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    0.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144   -1.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643    2.6528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999    3.4327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1676    4.8949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 21  2  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 40  1  0  0  0  0
  9 16  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  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 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 22  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 24 25  3  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149846

> <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>
AAADceB7oYAAAAAAAAAAAAAAEAAAAWAAAAAsAAAAAAAAAFgBgAAAHwAYAAAACAjBlxQBkBfMEADqGQdwdAiAgC0HEKABWIG4VECASBpAyCAUAYhIFgLAAWEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18F3N5O/c1-2-3-7-15(22-23-15)8-9-20-14(25)12-13(16(17,18)19)21-11-6-4-5-10-24(11)12/h1H,3-10H2,(H,20,25)

> <PUBCHEM_IUPAC_INCHIKEY>
JWVQBFCRMBCFSA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
353.14634470

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18F3N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
353.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=C(N=C3N2CCCC3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=C(N=C3N2CCCC3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.14634470

> <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>
18  20  8
5  16  8
5  18  8
9  16  8
9  20  8

$$$$
