146152926
  -OEChem-06142410222D

 40 41  0     0  0  0  0  0  0999 V2000
   11.1253   -3.6257    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9914   -2.1257    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7703    0.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3471    1.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8159    3.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024    3.6257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1715    1.2222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2593   -1.1257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0683   -0.5379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0069    2.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5947    1.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5892    1.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    1.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1770    1.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7593    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4503   -0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7593    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2593   -2.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1253   -2.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3416    1.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    1.5503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656    1.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    3.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    2.6766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1465    2.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4183    2.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    0.9946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4237    1.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8606   -0.7295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6487   -2.0180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0473   -2.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6623   -2.9357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2768    0.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9582    1.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4064    1.7343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 22  3  0  0  0  0
 18 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152926

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
499

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsYAAAAAAAAAAAAAAEAAAAWAAAAAAAAAAAAAAAAABgAAAHwAYAAAACAjBkhYvxJLIBADqGBV3VAiQDAARsgAQUCEtfBAGRJJE4EgVhCgCHAjQIAEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2,2-difluoroethyl)-3-methoxy-pyrazol-4-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[1-(2,2-difluoroethyl)-3-methoxy-4-pyrazolyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[1-(2,2-difluoroethyl)-3-methoxypyrazol-4-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2,2-difluoroethyl)-3-methoxypyrazol-4-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-[2,2-bis(fluoranyl)ethyl]-3-methoxy-pyrazol-4-yl]-3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2,2-difluoroethyl)-3-methoxy-pyrazol-4-yl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17F2N5O2/c1-3-4-6-14(19-20-14)7-5-12(22)17-10-8-21(9-11(15)16)18-13(10)23-2/h1,8,11H,4-7,9H2,2H3,(H,17,22)

> <PUBCHEM_IUPAC_INCHIKEY>
UGRITOANPRYBJF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
325.13503113

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17F2N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
325.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=NN(C=C1NC(=O)CCC2(N=N2)CCC#C)CC(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=NN(C=C1NC(=O)CCC2(N=N2)CCC#C)CC(F)F

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.13503113

> <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>
16  18  8
16  19  8
8  18  8
8  9  8
9  19  8

$$$$
