154879075
  -OEChem-06142410242D

 47 49  0     1  0  0  0  0  0999 V2000
    7.7331   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.7710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    1.7710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8755   -0.8997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4591   -0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8755    0.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1861   -1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8451   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0681    1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5968   -2.0429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3787   -2.4396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7754   -1.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  2  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 38  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 25  1  0  0  0  0
  8 21  2  0  0  0  0
  8 22  1  0  0  0  0
  9 24  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 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 23  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 42  1  0  0  0  0
 23 26  3  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154879075

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
674

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWAAAAAgAAAAAAAAAEABgAAAHgAYAAAADCjBmgQvsJPIAADqGhN3dAiQBAMFgAAVUKEoRFCAQJpAyEAUhIgAHgDAAMEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-methyl-2-(1-methyl-4-oxo-pyrazolo[3,4-d]pyrimidin-5-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[1-(1-methyl-4-oxo-5-pyrazolo[3,4-d]pyrimidinyl)propan-2-yl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[1-(1-methyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)propan-2-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(1-methyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)propan-2-yl]propanamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-keto-1-methyl-pyrazolo[3,4-d]pyrimidin-5-yl)-1-methyl-ethyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21N7O2/c1-4-5-7-17(21-22-17)8-6-14(25)20-12(2)10-24-11-18-15-13(16(24)26)9-19-23(15)3/h1,9,11-12H,5-8,10H2,2-3H3,(H,20,25)

> <PUBCHEM_IUPAC_INCHIKEY>
HKXBTBPUWZTIEB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
355.17567294

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21N7O2

> <PUBCHEM_MOLECULAR_WEIGHT>
355.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CN1C=NC2=C(C1=O)C=NN2C)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CN1C=NC2=C(C1=O)C=NN2C)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.17567294

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  18  3
19  20  8
20  22  8
20  24  8
6  19  8
6  21  8
7  22  8
7  9  8
8  21  8
8  22  8
9  24  8

$$$$
