146153063
  -OEChem-06142410232D

 49 52  0     0  0  0  0  0  0999 V2000
    8.5991    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1289   -2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5453   -3.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    3.5210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8560   -0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6003    0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6498    0.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5453   -1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1289   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6289   -3.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3754   -0.9283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0882   -0.3045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8923    0.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7371    1.0026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0301    0.3682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7116   -2.1330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0213   -1.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920   -3.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9389   -3.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1659   -2.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 24  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  2  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 43  1  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 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 23  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 25  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  3  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153063

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
741

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAGCAAAWAAAAAgAAAAAAAAAEABgAAAHgAYAAAADQjBngQDsJLIAADqGydydAiSBAIhgAAV2KE4RFiIIBLA3MGEhAhwnwLIyYcciACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-cyclopropyl-2-ethyl-6-oxo-7H-pyrazolo[3,4-b]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-3-cyclopropyl-2-ethyl-6-oxo-7H-pyrazolo[3,4-b]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-cyclopropyl-2-ethyl-6-oxo-7<I>H</I>-pyrazolo[3,4-b]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-cyclopropyl-2-ethyl-6-oxo-7H-pyrazolo[3,4-b]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-3-cyclopropyl-2-ethyl-6-oxidanylidene-7H-pyrazolo[3,4-b]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-cyclopropyl-2-ethyl-6-keto-7H-pyrazolo[3,4-b]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N6O2/c1-3-5-8-19(23-24-19)9-10-20-18(27)13-11-14(26)21-17-15(13)16(12-6-7-12)25(4-2)22-17/h1,11-12H,4-10H2,2H3,(H,20,27)(H,21,22,26)

> <PUBCHEM_IUPAC_INCHIKEY>
VUMOBVLBQYBKEV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
366.18042397

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
366.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(=C2C(=CC(=O)NC2=N1)C(=O)NCCC3(N=N3)CCC#C)C4CC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(=C2C(=CC(=O)NC2=N1)C(=O)NCCC3(N=N3)CCC#C)C4CC4

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.18042397

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  13  8
13  14  8
13  15  8
15  22  8
22  24  8
3  12  8
3  4  8
4  14  8
5  14  8
5  24  8

$$$$
