146152908
  -OEChem-06142410222D

 41 43  0     1  0  0  0  0  0999 V2000
    2.8660   -3.5236    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -0.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.2316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3610    3.5236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6168    2.8558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.7189    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2566    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.5236    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5458    2.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    2.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1921    2.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1706    2.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908   -0.6227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704    1.5072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436   -2.0759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0721    3.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3145    3.3266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2575    2.0080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643    1.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749    0.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.1436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -1.5236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.9036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6873    1.6794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    1.4318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7773    2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 11 17  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 22  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  3  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152908

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAEAAAASAAAAAwAAAAAAAAAEgBAAAAHwAYAAAADDzhmA4zBoLABADKGiFSEAiCCAAgIAAIiIEMDIgOJjKEsRuHOCjm1hGYqAecyKCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(7-fluoro-2-methyl-2,3-dihydrobenzofuran-3-yl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-(7-fluoro-2-methyl-2,3-dihydrobenzofuran-3-yl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-3-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-3-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-(7-fluoranyl-2-methyl-2,3-dihydro-1-benzofuran-3-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(7-fluoro-2-methyl-coumaran-3-yl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18FN3O2/c1-3-4-9-17(20-21-17)10-8-14(22)19-15-11(2)23-16-12(15)6-5-7-13(16)18/h1,5-7,11,15H,4,8-10H2,2H3,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
FGPMMUQAJOXSAP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
315.13830499

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18FN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
315.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C2=C(O1)C(=CC=C2)F)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(C2=C(O1)C(=CC=C2)F)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
63

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
315.13830499

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  16  3
13  14  8
13  18  8
14  19  8
18  20  8
19  21  8
20  21  8
8  4  3

$$$$
