166409977
  -OEChem-06142410242D

 39 41  0     0  0  0  0  0  0999 V2000
    3.7320    4.3665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    3.3665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.3665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    2.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939    0.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.6345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.5005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    2.1713    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
   10.6279   -2.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8665    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
    3.7320    3.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1279   -3.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453   -0.5776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356   -0.9761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1029   -1.6301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1029   -0.8330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105    0.7126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202    1.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6530   -1.6990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6530   -2.4961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -0.0364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    2.7606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.1765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4379   -4.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  2  0  0  0  0
  6 24  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 35  1  0  0  0  0
 10 19  1  0  0  0  0
 10 24  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  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 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  3  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166409977

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
716

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sYAAAAAAAAAAAAAAEAAAASAAAAAgAAAAAAAAAEABgAAAHwAYAAAADAzBmBQxhILABEDKGqFSUAqCCAAtIAAAiIHOTMkOJjLE9L+PGSjk1jHY6Ye8HwIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-oxo-4-(trifluoromethyl)-7H-furo[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-6-oxo-4-(trifluoromethyl)-7H-furo[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-oxo-4-(trifluoromethyl)-7<I>H</I>-furo[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-oxo-4-(trifluoromethyl)-7H-furo[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-6-oxidanylidene-4-(trifluoromethyl)-7H-furo[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-keto-4-(trifluoromethyl)-7H-furo[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13F3N4O3/c1-2-3-4-15(22-23-15)5-6-20-13(25)11-7-9-10(16(17,18)19)8-12(24)21-14(9)26-11/h1,7-8H,3-6H2,(H,20,25)(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
VDKWKCPDHRMLDB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
366.09397478

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13F3N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
366.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CC3=C(O2)NC(=O)C=C3C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CC3=C(O2)NC(=O)C=C3C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
96.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.09397478

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
10  19  8
10  24  8
17  19  8
17  20  8
17  21  8
18  20  8
21  23  8
23  24  8
4  18  8
4  19  8

$$$$
