146152889
  -OEChem-06142410212D

 46 48  0     0  0  0  0  0  0999 V2000
    5.9394   -2.5637    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384   -1.9424    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    0.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0627    0.2387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070    0.9065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.8130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -4.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -1.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1671    2.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    2.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888   -0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8099    3.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206    4.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.5334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.5334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.9257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.4006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -5.0909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -5.4832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -5.4832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8574    1.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7140    1.8757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    2.6556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5878   -0.5592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1811   -0.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -5.4024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790   -0.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858   -1.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9523    3.2040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1167    2.4241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922   -1.5578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3132    5.4024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 23  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  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 40  1  0  0  0  0
  7 18  2  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  8 45  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  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 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 22  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 24 25  3  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152889

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
579

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAFgBgAAAHwAYAAAADAjBnhQBgJLjAADqGwVwUAiQBAAgAAAQOaE4RBgAIBIA0NGEhABgngCISAMciICOAAAAAAAAAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2,2-difluoro-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[2,2-difluoro-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[2,2-difluoro-2-(4,5,6,7-tetrahydro-1<I>H</I>-indazol-3-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2,2-difluoro-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2,2-bis(fluoranyl)-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]-3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2,2-difluoro-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21F2N5O/c1-2-3-9-16(23-24-16)10-8-14(25)20-11-17(18,19)15-12-6-4-5-7-13(12)21-22-15/h1H,3-11H2,(H,20,25)(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
FZKVXDXDOKTZKM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
349.17141663

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21F2N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
349.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC(C2=NNC3=C2CCCC3)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC(C2=NNC3=C2CCCC3)(F)F

> <PUBCHEM_CACTVS_TPSA>
82.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.17141663

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10  15  8
10  18  8
6  15  8
6  7  8
7  18  8

$$$$
