146149746
  -OEChem-06142410192D

 43 44  0     1  0  0  0  0  0999 V2000
    7.3301    6.3100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301    5.3100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.3100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4641    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -3.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -3.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -3.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -3.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5422    3.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9407    4.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  1  0  0  0  0
  5 42  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 17  1  0  0  0  0
  8 35  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 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 20  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  2  0  0  0  0
 18 24  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 25  3  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149746

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
547

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAEAAAAAAAAAAwAAAAAAAAAAABAAAAHwAYCAAADByhmBIxwILAAgDKGiVSUAiCAAAhAgAIiAEAbIgINjLAkZGEcAhk1AHI2Ae8yKCOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(3,3,3-trifluoro-1-hydroxy-propyl)phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[3-(3,3,3-trifluoro-1-hydroxypropyl)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[3-(3,3,3-trifluoro-1-hydroxypropyl)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(3,3,3-trifluoro-1-hydroxypropyl)phenyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[3-[3,3,3-tris(fluoranyl)-1-oxidanyl-propyl]phenyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(3,3,3-trifluoro-1-hydroxy-propyl)phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18F3N3O2/c1-2-3-8-16(22-23-16)9-7-15(25)21-13-6-4-5-12(10-13)14(24)11-17(18,19)20/h1,4-6,10,14,24H,3,7-9,11H2,(H,21,25)

> <PUBCHEM_IUPAC_INCHIKEY>
ABWGGCPZUBHOCJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
353.13511131

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18F3N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
353.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=CC=CC(=C2)C(CC(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=CC=CC(=C2)C(CC(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
74

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.13511131

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  19  8
16  21  8
17  19  8
17  22  8
21  23  8
22  23  8
15  5  3

$$$$
