146152886
  -OEChem-06142410212D

 45 46  0     0  0  0  0  0  0999 V2000
   11.1972    0.4050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.4050    0.0000 S   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
   10.4651    3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4651    3.4050    0.0000 O   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
    7.0010   -3.5950    0.0000 N   0  0  0  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
    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
    5.1350   -4.0950    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
    4.2690   -3.5950    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
    7.7331    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.4050    0.0000 C   0  0  0  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
    3.4030   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.4050    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
   10.3312    1.9050    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
   10.3312    4.9050    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
    5.7890   -2.0124    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
    4.7365   -4.5700    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
    7.0791   -2.6776    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
    4.6675   -3.1200    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
    8.2700   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    4.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    4.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6412    4.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212    5.4419    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 23  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 19  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 37  1  0  0  0  0
 19 25  3  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152886

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
656

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAEAAAAAAAAAAwAAAAAAAAAAABAAAAHgYYAAAADArF2CSzAYLAAArKGiFSEHjCAAAgDRAAiJkIBogIIDKhkxGEIAhglgCoiAcciACOAAAAoBAAAAAAAAFAIAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(3-chloro-5-ethylsulfonyl-phenyl)methyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[(3-chloro-5-ethylsulfonylphenyl)methyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[(3-chloro-5-ethylsulfonylphenyl)methyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(3-chloro-5-ethylsulfonylphenyl)methyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[(3-chloranyl-5-ethylsulfonyl-phenyl)methyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(3-chloro-5-esyl-benzyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20ClN3O3S/c1-3-5-7-17(20-21-17)8-6-16(22)19-12-13-9-14(18)11-15(10-13)25(23,24)4-2/h1,9-11H,4-8,12H2,2H3,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
BGQZTSPVRUSSIW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
381.0913904

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20ClN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
381.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCS(=O)(=O)C1=CC(=CC(=C1)CNC(=O)CCC2(N=N2)CCC#C)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCS(=O)(=O)C1=CC(=CC(=C1)CNC(=O)CCC2(N=N2)CCC#C)Cl

> <PUBCHEM_CACTVS_TPSA>
96.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.0913904

> <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  18  8
16  21  8
17  18  8
17  22  8
21  23  8
22  23  8

$$$$
