146152951
  -OEChem-06142410222D

 47 48  0     1  0  0  0  0  0999 V2000
    8.5991    4.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -5.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.5600    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  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 37  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  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 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 32  1  0  0  0  0
 14 21  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 23  1  0  0  0  0
 19 41  1  0  0  0  0
 20 24  2  0  0  0  0
 20 42  1  0  0  0  0
 21 25  3  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 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>
146152951

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
645

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAEAAAAAAAAAAwAAAAAAAAAAABAAAAHgQYQAAADCjB2AQzAYLAAALKGiFSEHhCABAgAAAIiJkIAIgIIDKAkRGEIAAglgCIiAcciICOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-methyl-2-(4-sulfamoylphenyl)ethyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[1-(4-sulfamoylphenyl)propan-2-yl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[1-(4-sulfamoylphenyl)propan-2-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(4-sulfamoylphenyl)propan-2-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[1-(4-sulfamoylphenyl)propan-2-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-methyl-2-(4-sulfamoylphenyl)ethyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22N4O3S/c1-3-4-10-17(20-21-17)11-9-16(22)19-13(2)12-14-5-7-15(8-6-14)25(18,23)24/h1,5-8,13H,4,9-12H2,2H3,(H,19,22)(H2,18,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
ZAPUOBBETIQDBW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
362.14126175

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
362.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=CC=C(C=C1)S(=O)(=O)N)NC(=O)CCC2(N=N2)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC1=CC=C(C=C1)S(=O)(=O)N)NC(=O)CCC2(N=N2)CCC#C

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.14126175

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
13  18  3
17  19  8
17  20  8
19  23  8
20  24  8
22  23  8
22  24  8

$$$$
