146152910
  -OEChem-06142410222D

 56 57  0     1  0  0  0  0  0999 V2000
    7.7331   -3.4050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7331   -3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.4050    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    3.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    4.4610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212   -1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6412   -0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -4.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -5.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891   -5.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091   -4.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    4.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    4.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  4 17  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  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
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 26  3  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152910

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
681

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAEAAAAAAAAAAsAAAAAAAAAAAAAAAAHgQYQAAADSjFwASDAALAAAJKGAEQEHhAAAAAAAAAAIEIAAAAABIAwAAEAAAAFgCAAAEciACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(3-ethyl-1-isopropylsulfonyl-4-piperidyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-(3-ethyl-1-propan-2-ylsulfonyl-4-piperidinyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-(3-ethyl-1-propan-2-ylsulfonylpiperidin-4-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(3-ethyl-1-propan-2-ylsulfonylpiperidin-4-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-(3-ethyl-1-propan-2-ylsulfonyl-piperidin-4-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(3-ethyl-1-isopropylsulfonyl-4-piperidyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30N4O3S/c1-5-7-10-18(20-21-18)11-8-17(23)19-16-9-12-22(13-15(16)6-2)26(24,25)14(3)4/h1,14-16H,6-13H2,2-4H3,(H,19,23)

> <PUBCHEM_IUPAC_INCHIKEY>
WFAOLTYTWLZCJU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
382.20386201

> <PUBCHEM_MOLECULAR_FORMULA>
C18H30N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
382.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1CN(CCC1NC(=O)CCC2(N=N2)CCC#C)S(=O)(=O)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1CN(CCC1NC(=O)CCC2(N=N2)CCC#C)S(=O)(=O)C(C)C

> <PUBCHEM_CACTVS_TPSA>
99.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.20386201

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
10  6  3
9  14  3

$$$$
