146149849
  -OEChem-06142410202D

 39 41  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
    6.5010   -3.2110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -2.3450    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
    9.5453    1.8503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5453    3.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1289    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8560    0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7379    4.0491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7489    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2667    0.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0486    0.3104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4453    1.0924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  6 14  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 22  3  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149849

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAWAAAAAsAAAAAAAAAFgB+AAAHgAYAAAADAjBngQ/wPPMEADqGzV3VAiCgCQ3EiAI2KG4dNgIYPrA1bGUIYhglgDIyUcYCAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-methyl-pyrrolo[2,3-c]pyridine-7-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-1-methyl-7-pyrrolo[2,3-c]pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-methylpyrrolo[2,3-c]pyridine-7-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-methylpyrrolo[2,3-c]pyridine-7-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-1-methyl-pyrrolo[2,3-c]pyridine-7-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-methyl-pyrrolo[2,3-c]pyridine-7-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17N5O/c1-3-4-7-16(19-20-16)8-10-18-15(22)13-14-12(5-9-17-13)6-11-21(14)2/h1,5-6,9,11H,4,7-8,10H2,2H3,(H,18,22)

> <PUBCHEM_IUPAC_INCHIKEY>
XBZLUYQWKBFNBC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
295.14331018

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
295.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=CC2=C1C(=NC=C2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=CC2=C1C(=NC=C2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
295.14331018

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  14  8
12  15  8
15  17  8
15  19  8
17  18  8
19  21  8
5  12  8
5  18  8
6  14  8
6  21  8

$$$$
