146149833
  -OEChem-06142410202D

 43 45  0     0  0  0  0  0  0999 V2000
    5.7680    4.9523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208    5.4876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372    1.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    2.1753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2934   -0.9926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5503   -0.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687    2.9843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    0.0653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3424   -1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    2.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    3.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    2.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    3.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3642   -1.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6514   -2.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0552   -0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899    1.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9823   -2.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899    4.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2913   -3.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6003   -4.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462    1.8704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    1.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    4.3560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462    4.0983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    3.3991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    2.5696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7503   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3426   -1.7133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0331   -2.7412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1988   -1.9616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6692   -0.0563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0768    0.4770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759    1.1380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683    0.6046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6006   -2.5072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -0.3955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834    4.6155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7919   -5.4876    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 21  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 17  2  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  8 41  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 22  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  3  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149833

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
552

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAEAAAAeIAAAAAAAAAAAAWAAABgAAAHwAYAAAADAjBnhQBgJLIAADqGwVwVAiQBAAhgAAQWKC4RBgAYAJA0PCUhAhgngDISAMQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[3-(difluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-[3-(difluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[3-(difluoromethyl)-5,6-dihydro-4<I>H</I>-cyclopenta[c]pyrazol-1-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[3-(difluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-[bis(fluoranyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]-N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[3-(difluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19F2N5O/c1-2-3-7-16(21-22-16)8-9-19-13(24)10-23-12-6-4-5-11(12)14(20-23)15(17)18/h1,15H,3-10H2,(H,19,24)

> <PUBCHEM_IUPAC_INCHIKEY>
PPTCIVBVCLRZNZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
335.15576657

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19F2N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
335.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)CN2C3=C(CCC3)C(=N2)C(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)CN2C3=C(CCC3)C(=N2)C(F)F

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.15576657

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  11  8
11  17  8
4  10  8
4  7  8
7  17  8

$$$$
