146153043
  -OEChem-06142410232D

 41 43  0     0  0  0  0  0  0999 V2000
    8.1601   -3.5835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6249   -1.9362    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569   -4.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908   -1.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8889    2.2304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889    1.3644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5229   -1.1356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569   -4.1744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -1.9633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -3.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -2.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2549    1.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5229   -0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2549    2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569   -1.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569   -2.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1210    3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479   -3.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4659   -3.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -2.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4170   -2.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -1.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9870    3.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6010   -0.2182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9995    0.4721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4670    1.2818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8655    1.9721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3108    0.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9123   -0.2432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0429    3.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6444    2.7568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.4456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2880   -3.5208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -1.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5239    4.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -0.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -0.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -1.5187    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  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 35  1  0  0  0  0
  8 20  2  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 25  3  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153043

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
602

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsYAAAAAAAAAAAAAAEAAAAWLAAAAAAAAAAAAAAAAB4AAAHwAcAAAADAzBnhQvhJLYAADrG5V3VgiCBAQ1sgAw2KE8fNoIZr7I0JOUMchmthjIyUe8EQIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(difluoromethyl)-3-(1-methyltriazol-4-yl)isoxazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-5-(difluoromethyl)-3-(1-methyl-4-triazolyl)-4-isoxazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(difluoromethyl)-3-(1-methyltriazol-4-yl)-1,2-oxazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(difluoromethyl)-3-(1-methyltriazol-4-yl)-1,2-oxazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[bis(fluoranyl)methyl]-N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-3-(1-methyl-1,2,3-triazol-4-yl)-1,2-oxazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(difluoromethyl)-3-(1-methyltriazol-4-yl)isoxazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15F2N7O2/c1-3-4-5-15(21-22-15)6-7-18-14(25)10-11(9-8-24(2)23-19-9)20-26-12(10)13(16)17/h1,8,13H,4-7H2,2H3,(H,18,25)

> <PUBCHEM_IUPAC_INCHIKEY>
JIXMAYBGGSARCF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
363.12552907

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15F2N7O2

> <PUBCHEM_MOLECULAR_WEIGHT>
363.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=C(N=N1)C2=NOC(=C2C(=O)NCCC3(N=N3)CCC#C)C(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=C(N=N1)C2=NOC(=C2C(=O)NCCC3(N=N3)CCC#C)C(F)F

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.12552907

> <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  11  8
10  22  8
18  20  8
18  21  8
22  24  8
3  21  8
3  8  8
8  20  8
9  11  8
9  24  8

$$$$
