146152629
  -OEChem-06142410212D

 47 49  0     0  0  0  0  0  0999 V2000
    8.5991   -0.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -4.1670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -3.3010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1289    1.6990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5453    0.8943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8345    3.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8560    3.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5453    2.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1452    4.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5023    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -2.4087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -4.2759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -4.2759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -2.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -1.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -2.8260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -2.8260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4204    4.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8354    4.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422    3.5416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7345    4.4184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3378    5.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5558    4.8036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0409    2.5021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9164    2.4547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9638    3.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.3190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  4 34  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 23  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  2  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  3  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152629

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
559

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAWAAAAAsAAAAAAAAAFgB4AAAHgAYAAAADQjBmwQ/sJ/MGADqGjN3dAiShCs1AqAd2KE4ZNiIKPrA3ZGEoYhgngLIyecYAQAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-isobutyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-3-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-3-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-isobutyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22N6O/c1-4-5-8-18(22-23-18)9-10-19-17(25)14-7-6-11-24-15(12-13(2)3)20-21-16(14)24/h1,6-7,11,13H,5,8-10,12H2,2-3H3,(H,19,25)

> <PUBCHEM_IUPAC_INCHIKEY>
FSCULFOSMDGCGH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
338.18550935

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
338.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1=NN=C2N1C=CC=C2C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1=NN=C2N1C=CC=C2C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
84

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.18550935

> <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>
16  17  8
16  22  8
21  24  8
22  24  8
5  15  8
5  17  8
5  21  8
6  15  8
6  7  8
7  17  8

$$$$
