146152601
  -OEChem-06142410212D

 42 43  0     0  0  0  0  0  0999 V2000
    5.2294   -5.8523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955   -4.3523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811   -1.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    1.8529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824   -0.0909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -3.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724   -2.7645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    2.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013    1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203    3.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946    0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    3.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634   -1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756   -1.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544   -2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634   -1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -4.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034   -3.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215    4.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4512   -1.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294   -4.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    5.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320    2.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    3.9728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187    3.5042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    1.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639    0.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    2.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164    3.3088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990   -0.0261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -4.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514   -4.9349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118   -2.4838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137   -3.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950   -3.6632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9528   -1.3688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8156   -0.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496   -0.6400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7664   -5.1623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    5.8523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 17  2  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 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 20  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  3  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152601

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
509

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoYAAAAAAAAAAAAAAEAAAAWAAAAAAAAAAAAAAAAABgAAAHwAYAAAADAjBnhQDgJLIAADqGwVwVAiQBAAlgAAQWKE4RFgAIBpAwNAEhYhgHgDISUMQAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2,2-difluoroethyl)-3,5-dimethyl-pyrazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-1-(2,2-difluoroethyl)-3,5-dimethyl-4-pyrazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2,2-bis(fluoranyl)ethyl]-N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-3,5-dimethyl-pyrazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2,2-difluoroethyl)-3,5-dimethyl-pyrazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19F2N5O/c1-4-5-6-15(20-21-15)7-8-18-14(23)13-10(2)19-22(11(13)3)9-12(16)17/h1,12H,5-9H2,2-3H3,(H,18,23)

> <PUBCHEM_IUPAC_INCHIKEY>
HBXHCILQSPRVGH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
323.15576657

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19F2N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
323.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=NN1CC(F)F)C)C(=O)NCCC2(N=N2)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=NN1CC(F)F)C)C(=O)NCCC2(N=N2)CCC#C

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.15576657

> <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>
14  16  8
14  17  8
7  16  8
7  8  8
8  17  8

$$$$
