146152613
  -OEChem-06142410212D

 43 45  0     1  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
    6.8671    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
    6.5010   -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
   10.1289    2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    1.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    2.1550    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
    8.5991    2.1550    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
    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
    7.7331    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.6550    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
    5.1350   -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
    4.2690   -2.3450    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
    2.5369   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    4.1300    0.0000 H   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
    6.3110    4.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    3.1181    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
    4.7365   -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
    6.3301    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7379    1.2610    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
    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
    2.0000   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  2 38  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 39  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  6 19  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  3  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152613

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAFgBgAAAHgAYAAAADQjBngQvgJLjAADqGxV3UAiQBAAggAAQOaE4RBgAIJoA1cGEhABgngCISAMYiUCOAAAAAAAAAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1<I>H</I>-indazole-7-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21N5O/c1-3-4-5-16(20-21-16)6-7-17-15(22)13-9-11(2)8-12-10-18-19-14(12)13/h1,10-11,13H,4-9H2,2H3,(H,17,22)(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
NUTPOIZJJINYOS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
299.17461031

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
299.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(C2=C(C1)C=NN2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC(C2=C(C1)C=NN2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
82.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.17461031

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
11  12  8
12  19  8
3  11  8
3  6  8
6  19  8
7  16  3
8  15  3

$$$$
