146149842
  -OEChem-06142410202D

 39 40  0     0  0  0  0  0  0999 V2000
   11.5424    2.3096    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5424    1.3096    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5424    1.3096    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0424   -1.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2470   -1.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199   -2.1017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417   -2.3096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0881   -0.3293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507   -1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939   -0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997   -1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3449   -0.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7823    0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0391   -0.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7333   -0.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5424    0.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0424   -1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407    0.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3514   -0.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5424    1.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4546   -2.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6850   -0.1420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053   -0.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801   -1.0712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134   -1.6635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0539   -1.5458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8335   -1.3801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114   -0.0497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781    0.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9592    0.2772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0734    0.5783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2937    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9410   -0.0866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9530   -1.6738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0901   -2.5399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9562   -2.4027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  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 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 19  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 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  3  0  0  0  0
 20 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149842

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
518

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMYAAAAAAAAAAAAAAEAAAASAAAAAAAAAAAAAAAAABgAAAHwAYAAAADAzhmBYjBILABEDKGolSkAgCCAAkIAAAiIEMCMgMJjKE9BuGGSCk1hGIqQe/FwIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-methyl-4-(trifluoromethyl)-3-furyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-[2-methyl-4-(trifluoromethyl)-3-furanyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-methyl-4-(trifluoromethyl)furan-3-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-methyl-4-(trifluoromethyl)furan-3-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-[2-methyl-4-(trifluoromethyl)furan-3-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-methyl-4-(trifluoromethyl)-3-furyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16F3N3O2/c1-3-4-5-14(20-21-14)6-7-19-13(22)8-11-10(2)23-9-12(11)15(16,17)18/h1,9H,4-8H2,2H3,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
YEZFODDUSPMELF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
327.11946125

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16F3N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
327.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CO1)C(F)(F)F)CC(=O)NCCC2(N=N2)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CO1)C(F)(F)F)CC(=O)NCCC2(N=N2)CCC#C

> <PUBCHEM_CACTVS_TPSA>
67

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.11946125

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
16  17  8
16  18  8
17  20  8
4  18  8
4  20  8

$$$$
