146152924
  -OEChem-06142410222D

 56 57  0     0  0  0  0  0  0999 V2000
   11.1972    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1972    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -3.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -3.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2500    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
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2753    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6738    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1191    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8172   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6192   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2392   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6832    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4432    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7112    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9400    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  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  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 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 37  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 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 23  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 25  1  0  0  0  0
 20 39  1  0  0  0  0
 21 26  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 27  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 28  3  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152924

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
724

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAEAAAAAAAAAAwAAAAAAAAAAABAAAAHgQYQAAADAjB2AQzwYLAAALKGiVSUHjCABAhAgAAiBkIZIgIIDLAkZGEIAxglADIyAcciICOkAAAwCASAAAgAAGAQCQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[5-(diethylsulfamoyl)-2,3-dimethyl-phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]propanamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[5-(diethylsulfamoyl)-2,3-dimethyl-phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28N4O3S/c1-6-9-11-20(22-23-20)12-10-19(25)21-18-14-17(13-15(4)16(18)5)28(26,27)24(7-2)8-3/h1,13-14H,7-12H2,2-5H3,(H,21,25)

> <PUBCHEM_IUPAC_INCHIKEY>
OFEAEQOSRTUCPM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
404.18821194

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
404.5

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

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

> <PUBCHEM_CACTVS_TPSA>
99.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.18821194

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
15  17  8
15  18  8
16  18  8
16  20  8
17  19  8
19  20  8

$$$$
