132274144
  -OEChem-06142410192D

 38 40  0     0  0  0  0  0  0999 V2000
    7.7331   -0.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0911   -1.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8613   -1.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.8380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    1.8380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0911    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972    0.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972   -0.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.0546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0840    1.6266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5329    0.8049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  2  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 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  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 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 21  3  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132274144

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
595

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAEAAAAAAAAAAwQAAAAAAAAACBAAAAHgAYAAAADAyBmAAxzoLABADKGiXSWAiCCAAhIgAIiAEGbMgMJjLEsZuGOijk1BHI6Ye8yCCOAEAAQAAIAAAAgACAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(2-oxochromen-6-yl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-(2-oxo-1-benzopyran-6-yl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-(2-oxochromen-6-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(2-oxochromen-6-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-(2-oxidanylidenechromen-6-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(2-ketochromen-6-yl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15N3O3/c1-2-3-9-17(19-20-17)10-8-15(21)18-13-5-6-14-12(11-13)4-7-16(22)23-14/h1,4-7,11H,3,8-10H2,(H,18,21)

> <PUBCHEM_IUPAC_INCHIKEY>
DHMUUARTUSIFCZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
309.11134135

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
309.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=CC3=C(C=C2)OC(=O)C=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=CC3=C(C=C2)OC(=O)C=C3

> <PUBCHEM_CACTVS_TPSA>
80.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.11134135

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
13  15  8
13  17  8
15  16  8
16  18  8
16  20  8
17  19  8
18  19  8
2  18  8
2  23  8
20  22  8
22  23  8

$$$$
