166410065
  -OEChem-06142410242D

 51 54  0     0  0  0  0  0  0999 V2000
    6.7698    1.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8098    4.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0654    3.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4161    0.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106   -0.9656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.9656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.1681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0160    3.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7053    2.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9945    3.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7268    1.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6623    2.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4376    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -0.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6408    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -1.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4376   -2.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -2.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6193    2.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933   -4.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7259    1.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3191    2.0652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5208    3.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7632    3.8846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7062    2.5660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1130    2.0337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1360    2.2374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8936    1.9898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8302    0.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.6544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -0.1556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8483   -2.9135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -3.3102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0270   -2.5283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -3.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677   -0.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323    0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548   -0.7096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2260    3.1053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269   -3.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -4.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597   -4.3338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 25  1  0  0  0  0
  6 16  2  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 29  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 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 19  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 19 28  3  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  2  0  0  0  0
 23 40  1  0  0  0  0
 24 27  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166410065

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
696

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB74AAAAAAAAAAAAAAAEAAAAWLAAAAsAAAAAAAAAFgB/gAAHgAYAAAADAjBnwQ/sN7IEADqGzd3dAiShCs3gqAd2KG4ZNiIaPLA3NGUpQhongLIyScciMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(1,3-dimethylpyrazol-4-yl)-1-methyl-pyrazolo[3,4-b]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-6-(1,3-dimethyl-4-pyrazolyl)-1-methyl-3-pyrazolo[3,4-b]pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazolo[3,4-b]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazolo[3,4-b]pyridine-3-carboxamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(1,3-dimethylpyrazol-4-yl)-1-methyl-pyrazolo[3,4-b]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N8O/c1-5-6-9-20(25-26-20)10-11-21-19(29)17-14-7-8-16(22-18(14)28(4)24-17)15-12-27(3)23-13(15)2/h1,7-8,12H,6,9-11H2,2-4H3,(H,21,29)

> <PUBCHEM_IUPAC_INCHIKEY>
LVHGOMAIBKLKGF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
390.19165736

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N8O

> <PUBCHEM_MOLECULAR_WEIGHT>
390.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN(C=C1C2=NC3=C(C=C2)C(=NN3C)C(=O)NCCC4(N=N4)CCC#C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN(C=C1C2=NC3=C(C=C2)C(=NN3C)C(=O)NCCC4(N=N4)CCC#C)C

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.19165736

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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
17  18  8
17  21  8
20  23  8
21  23  8
22  24  8
22  26  8
5  18  8
5  6  8
6  16  8
7  18  8
7  20  8
8  26  8
8  9  8
9  24  8

$$$$
