146152953
  -OEChem-06142410222D

 52 54  0     1  0  0  0  0  0999 V2000
    8.1962    1.0600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    6.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.0740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    5.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5981    5.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8660   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5422    3.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9407    4.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875    4.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860    3.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    6.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    6.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -3.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5062    5.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862    6.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    6.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    5.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -3.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 21  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 50  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 17  1  6  0  0  0
 11 32  1  0  0  0  0
 12 18  1  6  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 19  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 20  1  0  0  0  0
 15 23  2  0  0  0  0
 16 21  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 26  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 48  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 51  1  0  0  0  0
 26 27  3  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152953

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
600

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAEAAAAAAAAAA8QAAAAAAAAAABAAAAHwAYAAAACBzhkA4zwIPABADKGCVSUAiCAAAhAgAAiAEIZIgKIDLA0dGHIAhglADYyAcciACAAAAAAAQAAAAAAAAACAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoro-phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[3-[(2S,6R)-2,6-dimethyl-4-morpholinyl]-5-fluorophenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[3-[(2<I>S</I>,6<I>R</I>)-2,6-dimethylmorpholin-4-yl]-5-fluorophenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluorophenyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoranyl-phenyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-[(2S,6R)-2,6-dimethylmorpholino]-5-fluoro-phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25FN4O2/c1-4-5-7-20(23-24-20)8-6-19(26)22-17-9-16(21)10-18(11-17)25-12-14(2)27-15(3)13-25/h1,9-11,14-15H,5-8,12-13H2,2-3H3,(H,22,26)/t14-,15+

> <PUBCHEM_IUPAC_INCHIKEY>
YQBSXGHMTAAYSY-GASCZTMLSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
372.19615422

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25FN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
372.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(CC(O1)C)C2=CC(=CC(=C2)NC(=O)CCC3(N=N3)CCC#C)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CN(C[C@@H](O1)C)C2=CC(=CC(=C2)NC(=O)CCC3(N=N3)CCC#C)F

> <PUBCHEM_CACTVS_TPSA>
66.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.19615422

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
11  17  6
12  18  6
15  20  8
15  23  8
20  22  8
22  24  8
23  25  8
24  25  8

$$$$
