146149829
  -OEChem-06142410202D

 42 43  0     0  0  0  0  0  0999 V2000
    9.3841    3.2863    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2470   -0.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950   -3.2863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1641   -2.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5528   -0.0699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4719    0.9385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2809    1.5262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -2.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939   -1.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349   -2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3449   -1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -1.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7118    1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6629    1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9719    2.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9719    2.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -2.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5597    3.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4719   -0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5542    3.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -2.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3076   -0.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7743   -1.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463   -3.0260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5260   -3.1917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4312   -1.6621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9646   -1.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803   -1.5934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -1.4277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0921    0.3449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6255    1.8312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0922    1.2389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7306    3.8823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0024    3.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8519   -0.0615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4719   -0.6815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0919   -0.0615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4894    2.5652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1708    3.1170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6190    3.7984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 18  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  3  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149829

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
480

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoAAEAAAAAAAAAAAAEAAAAWAAAAAAAAAAAAAAAAABgAAAHgIYAAAACArBliQDgJLIAADqGQVwVAiQBAAhhAAQWKE4RhgAIBpB1NHEhAhgngDISAMYiQCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-chloro-5-ethyl-2-methyl-pyrazol-3-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-(4-chloro-5-ethyl-2-methyl-3-pyrazolyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-chloro-5-ethyl-2-methylpyrazol-3-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-chloro-5-ethyl-2-methylpyrazol-3-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-(4-chloranyl-5-ethyl-2-methyl-pyrazol-3-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-chloro-5-ethyl-2-methyl-pyrazol-3-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20ClN5O/c1-4-6-7-15(19-20-15)8-9-17-13(22)10-12-14(16)11(5-2)18-21(12)3/h1H,5-10H2,2-3H3,(H,17,22)

> <PUBCHEM_IUPAC_INCHIKEY>
OXBRGAZDPQBVCD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
321.1356380

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20ClN5O

> <PUBCHEM_MOLECULAR_WEIGHT>
321.80

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=NN(C(=C1Cl)CC(=O)NCCC2(N=N2)CCC#C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=NN(C(=C1Cl)CC(=O)NCCC2(N=N2)CCC#C)C

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.1356380

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  16  8
16  17  8
6  15  8
6  7  8
7  17  8

$$$$
