146153060
  -OEChem-06142410232D

 47 49  0     0  0  0  0  0  0999 V2000
    8.5991    1.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.6162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    1.6162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.7498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.7502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434   -1.0545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4541    1.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7270   -0.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4326    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7862    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.2247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.2247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.8328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.6421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6467    2.0948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3470   -0.2498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5604    1.1050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0393    1.8396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    2.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2477    2.6638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3722    2.7112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3248    1.8357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7112   -2.2498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.8698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512   -2.2498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  2  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 23  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 18 24  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  3  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153060

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
573

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAWAAAAAsAAAAAAAAAFgB4AAAHgAYAAAADQjBnwQ/sJ7IEADqGzd3dAiQhCsngqAVGKG4ZFiAaNJAzfEUhQhoHgLISaMcAAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-isopropyl-7-methyl-pyrazolo[1,5-a]pyrimidine-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-7-methyl-3-propan-2-yl-5-pyrazolo[1,5-a]pyrimidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-7-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-7-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-7-methyl-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-isopropyl-7-methyl-pyrazolo[1,5-a]pyrimidine-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22N6O/c1-5-6-7-18(22-23-18)8-9-19-17(25)15-10-13(4)24-16(21-15)14(11-20-24)12(2)3/h1,10-12H,6-9H2,2-4H3,(H,19,25)

> <PUBCHEM_IUPAC_INCHIKEY>
CTQSDHBBXYIAKA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
338.18550935

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
338.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NC2=C(C=NN12)C(C)C)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=NC2=C(C=NN12)C(C)C)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
84

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.18550935

> <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>
14  15  8
14  19  8
17  20  8
18  20  8
5  15  8
5  18  8
5  7  8
6  15  8
6  17  8
7  19  8

$$$$
