146152643
  -OEChem-06142410212D

 40 42  0     0  0  0  0  0  0999 V2000
    2.8660   -4.6165    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1165    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.9213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.3845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939    0.1155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.2505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    3.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1279    4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356    1.2261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453    0.8276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1029    1.0830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1029    1.8801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202   -0.8611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105   -0.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6530    2.7461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6530    1.9490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    0.2864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    0.2775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.9265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4379    4.6165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  2  0  0  0  0
  5 20  1  0  0  0  0
  5 25  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 12  1  0  0  0  0
  8 14  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 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 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  2  0  0  0  0
 16 24  3  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152643

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
569

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYAAAAAAAAAAAAAAEAAAASAAAAAwAAAAAAAAAEgB8AAAHwAYAAAADAzBmBYxBsLABEDKGqFSEAqCCAAkIAAIiIHOjMgPJjKE9T+HOSrk1hGaqYeY/77uAAABAAAIQAAAAAIAABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-7-(difluoromethoxy)benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-7-(difluoromethoxy)-2-benzofurancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-7-(difluoromethoxy)-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-7-(difluoromethoxy)-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[bis(fluoranyl)methoxy]-N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-7-(difluoromethoxy)coumarilamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15F2N3O3/c1-2-3-7-17(21-22-17)8-9-20-15(23)13-10-11-5-4-6-12(14(11)24-13)25-16(18)19/h1,4-6,10,16H,3,7-9H2,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
NGVBLTWCHWFGHM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
347.10814767

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15F2N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
347.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CC3=C(O2)C(=CC=C3)OC(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CC3=C(O2)C(=CC=C3)OC(F)F

> <PUBCHEM_CACTVS_TPSA>
76.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.10814767

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
15  19  8
17  18  8
17  19  8
17  21  8
18  20  8
20  22  8
21  23  8
22  23  8
3  15  8
3  18  8

$$$$
