146149816
  -OEChem-06142410202D

 49 52  0     0  0  0  0  0  0999 V2000
    8.5991    0.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7270   -3.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    4.1580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    3.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434   -2.4032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434   -4.0127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.2080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7270   -3.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4541   -1.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    2.3997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    4.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    4.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    1.6844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    2.3746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    2.8171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    2.8171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3360   -4.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.0180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0434   -1.6453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6467   -0.8634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8647   -1.2601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 24  2  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 38  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  6 28  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  7 42  1  0  0  0  0
  8 20  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 15 21  1  0  0  0  0
 15 23  2  0  0  0  0
 16 29  3  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 25  1  0  0  0  0
 21 40  1  0  0  0  0
 22 39  1  0  0  0  0
 23 27  1  0  0  0  0
 23 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 43  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149816

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
722

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWAAAAA8QAAAAAAAAFgBwAAAHgAYAAAADAjBmgQ/8JPIEADqGjd3dAiCgCk1EiAJ2KEodNiIYPLA1ZGUIQholwLIyacYiMCOgAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(1-methyl-2-oxo-3<I>H</I>-imidazo[4,5-b]pyridin-6-yl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-3-(1-methyl-2-oxidanylidene-3H-imidazo[4,5-b]pyridin-6-yl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(2-keto-1-methyl-3H-imidazo[4,5-b]pyridin-6-yl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N6O2/c1-3-4-8-21(25-26-21)9-10-22-19(28)15-7-5-6-14(11-15)16-12-17-18(23-13-16)24-20(29)27(17)2/h1,5-7,11-13H,4,8-10H2,2H3,(H,22,28)(H,23,24,29)

> <PUBCHEM_IUPAC_INCHIKEY>
SUZJGYMLRHKTBJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
388.16477390

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
388.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(NC1=O)N=CC(=C2)C3=CC(=CC=C3)C(=O)NCCC4(N=N4)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(NC1=O)N=CC(=C2)C3=CC(=CC=C3)C(=O)NCCC4(N=N4)CCC#C

> <PUBCHEM_CACTVS_TPSA>
99

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.16477390

> <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>
15  21  8
15  23  8
17  20  8
17  22  8
18  22  8
18  26  8
19  21  8
19  25  8
23  27  8
25  27  8
6  17  8
6  24  8
7  20  8
7  24  8
8  20  8
8  26  8

$$$$
