146152954
  -OEChem-06142410222D

 51 53  0     1  0  0  0  0  0999 V2000
    2.9511    2.1614    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896    0.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420    3.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7556    1.8553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4877   -1.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9877   -0.2787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    4.8498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    2.4704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409    5.0577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896    3.3553    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7556    3.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896    2.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6216    3.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6216    2.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877   -1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236    3.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6216   -0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6216    0.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7556    0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    3.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6216   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6216   -3.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6216   -4.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896    3.9753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790    2.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6775    1.7727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1542    4.3303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    4.3303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    3.2476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8337    3.9379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8337    1.7727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    2.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0111   -0.5370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4096   -1.2273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    0.2476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8337    0.9379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6997   -2.7273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0982   -2.0370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3798    5.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4096   -2.0621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0111   -2.7524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8243    4.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3629    2.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    2.4420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6216   -5.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2 20  2  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 43  1  0  0  0  0
  9 22  1  0  0  0  0
  9 47  1  0  0  0  0
 10 24  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  3  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152954

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
732

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAEAAAAWAAAAAsAAAAAAAAAAABgAAAHgQYQAAADQjBlgSvwJNjAALqGRV3UHiQBAAgkgAQOSE4dBgAYJIA0MGEhABgngCISAMciACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[5-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-piperidyl]-1H-pyrazol-4-yl]methanesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[5-[1-[3-(3-but-3-ynyl-3-diazirinyl)-1-oxopropyl]-3-piperidinyl]-1H-pyrazol-4-yl]methanesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[5-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1<I>H</I>-pyrazol-4-yl]methanesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-[5-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[5-[1-[3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanoyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[5-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-piperidyl]-1H-pyrazol-4-yl]methanesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H24N6O3S/c1-3-4-8-17(21-22-17)9-7-15(24)23-10-5-6-13(12-23)16-14(11-18-19-16)20-27(2,25)26/h1,11,13,20H,4-10,12H2,2H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
LLBHXEZVEPDTIL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
392.16305982

> <PUBCHEM_MOLECULAR_FORMULA>
C17H24N6O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
392.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)NC1=C(NN=C1)C2CCCN(C2)C(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)NC1=C(NN=C1)C2CCCN(C2)C(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.16305982

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  24  8
11  17  3
17  22  8
22  24  8
8  10  8
8  17  8

$$$$
