167803299
  -OEChem-06142410242D

 42 44  0     0  0  0  0  0  0999 V2000
    6.4763   -0.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3623    0.2342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6180   -0.4336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -1.7686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -4.5348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    0.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    0.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7225    1.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0546    2.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -1.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -3.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3653    3.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    4.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4127    0.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2694    1.2034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1050    1.9833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432   -1.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364   -0.6992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5077    2.5317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6721    1.7518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344   -1.3552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411   -1.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475   -2.2301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -3.7301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.5401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.1931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8686    4.7301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  2  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 35  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 21  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 19  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 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 20  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  3  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167803299

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
628

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWAAAAAgAAAAAAAAAEABgAAAHgAYAAAADAjBngQvgJPIAADqGxV3VAiQBAAnggAYWKGoRFgAYJJAxeEUhQhAHgDAQQEciACIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(5-methyl-4-oxo-pyrazolo[1,5-a]pyrazin-3-yl)methyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[(5-methyl-4-oxo-3-pyrazolo[1,5-a]pyrazinyl)methyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[(5-methyl-4-oxopyrazolo[1,5-a]pyrazin-3-yl)methyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(5-methyl-4-oxopyrazolo[1,5-a]pyrazin-3-yl)methyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[(5-methyl-4-oxidanylidene-pyrazolo[1,5-a]pyrazin-3-yl)methyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-keto-5-methyl-pyrazolo[1,5-a]pyrazin-3-yl)methyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N6O2/c1-3-4-6-16(19-20-16)7-5-13(23)17-10-12-11-18-22-9-8-21(2)15(24)14(12)22/h1,8-9,11H,4-7,10H2,2H3,(H,17,23)

> <PUBCHEM_IUPAC_INCHIKEY>
MXNQLIGCAMAUGI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
326.14912384

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
326.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=CN2C(=C(C=N2)CNC(=O)CCC3(N=N3)CCC#C)C1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=CN2C(=C(C=N2)CNC(=O)CCC3(N=N3)CCC#C)C1=O

> <PUBCHEM_CACTVS_TPSA>
92

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.14912384

> <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>
16  17  8
16  19  8
17  18  8
21  22  8
6  17  8
6  21  8
6  8  8
7  18  8
7  22  8
8  19  8

$$$$
