146153056
  -OEChem-06142410232D

 42 45  0     0  0  0  0  0  0999 V2000
    9.8560    3.9772    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.2220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -3.6440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -2.7780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.7220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5453    1.4173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    4.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    3.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5453    3.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1289    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4394    3.6604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9760    4.4865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261    4.4865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4184    3.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    2.6114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.1954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.8857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -3.7530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -3.7530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -1.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -1.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -2.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -2.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7489    2.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 21  2  0  0  0  0
  3 12  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 40  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 22 23  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  3  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153056

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
606

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAEAAAAAAAAAAAAGCAAAWAAAAAsAAAAAAAAAFgB4AAAHgIYAAAADQrBlyQ9sJ7IEADqGTd3dAiQhCsng6AVGKG4ZFiAaNJA3fHUhQhongLISaMciACMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17ClN6O/c1-2-3-6-17(22-23-17)7-8-19-16(25)14-9-13(11-4-5-11)21-15-12(18)10-20-24(14)15/h1,9-11H,3-8H2,(H,19,25)

> <PUBCHEM_IUPAC_INCHIKEY>
XQNRHZMDKOTYEK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
356.1152369

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17ClN6O

> <PUBCHEM_MOLECULAR_WEIGHT>
356.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CC(=NC3=C(C=NN23)Cl)C4CC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CC(=NC3=C(C=NN23)Cl)C4CC4

> <PUBCHEM_CACTVS_TPSA>
84

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.1152369

> <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>
12  15  8
15  18  8
19  22  8
22  23  8
3  12  8
3  19  8
6  18  8
6  19  8
6  8  8
8  23  8

$$$$
