154884282
  -OEChem-06142410242D

 52 54  0     1  0  0  0  0  0999 V2000
    5.5443    0.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.1767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -2.6767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.0554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.9214    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1279   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    2.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1279   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7105   -0.5986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202   -0.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5202   -2.2872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2105   -1.8887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453   -1.0227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356   -1.4212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479    0.9214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2356   -0.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5453   -0.5986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -0.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648    1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9379    2.3244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910    2.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443    2.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    3.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    2.8693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.4583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.3845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7479   -0.8106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -2.1155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3 21  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 34  1  0  0  0  0
 12 23  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  3  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154884282

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
619

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAEAAAASAAAAAwAAAAAAAAAEgB8AAAHgAYAAAADCzBmAYzBsLABEDKGqFSEAqCCAAkIAAAiIHOjMgPJjKEtT+HOSrk1hGaqYec/f/eoAADAAAIQABAAAYAABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(7-methoxy-3,5-dimethyl-benzofuran-2-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[1-(7-methoxy-3,5-dimethyl-2-benzofuranyl)ethyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[1-(7-methoxy-3,5-dimethyl-1-benzofuran-2-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(7-methoxy-3,5-dimethyl-1-benzofuran-2-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[1-(7-methoxy-3,5-dimethyl-1-benzofuran-2-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(7-methoxy-3,5-dimethyl-benzofuran-2-yl)ethyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N3O3/c1-6-7-9-21(23-24-21)10-8-18(25)22-15(4)19-14(3)16-11-13(2)12-17(26-5)20(16)27-19/h1,11-12,15H,7-10H2,2-5H3,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
GBCKWHGKHPSTOY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
367.18959167

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
367.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C(=C1)OC)OC(=C2C)C(C)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C(=C1)OC)OC(=C2C)C(C)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
76.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.18959167

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1  14  8
1  17  8
11  18  3
14  15  8
15  16  8
16  17  8
16  19  8
17  21  8
19  22  8
21  24  8
22  24  8

$$$$
