167860783
  -OEChem-06142410242D

 39 40  0     0  0  0  0  0  0999 V2000
    3.5445    5.4636    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445    6.4636    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445    5.4636    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -0.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445    2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045   -2.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756    0.3931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -3.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013   -2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203   -3.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946   -1.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148   -4.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824   -0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567    2.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    2.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215   -4.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7355    3.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445    4.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535    3.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445    5.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283   -5.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -2.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153   -1.8963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187   -4.1155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635   -4.5840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -0.8834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -1.6761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164   -3.9201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716   -3.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941    0.7562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    1.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    0.4579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260    2.5617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458    4.0674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9432    4.0674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804   -6.4636    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 14  2  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  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 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 34  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 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 18 23  3  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167860783

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
504

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMYAAAAAAAAAAAAAAEAAAASAAAAAAAAAAAAAAAAABgAAAHwAYAAAADAzhmBYxBILABEDKGqlSkAgCCAAkIAAAiIEOCMgMJjqEtRuGGSCm1hGIqYecyACMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
WBICFYQWTNQDAV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
327.11946125

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16F3N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
327.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NCCC2=CC(=CO2)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NCCC2=CC(=CO2)C(F)(F)F

> <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>
17  19  8
19  20  8
20  21  8
5  17  8
5  21  8

$$$$
