167812328
  -OEChem-06142410242D

 48 50  0     0  0  0  0  0  0999 V2000
    7.0468   -3.8450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468   -4.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468   -2.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    3.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    2.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -2.2517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -4.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -0.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588    0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1249    2.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9687    1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702    0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7008    4.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3022    3.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -0.4356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -1.5734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    0.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    0.8374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269    0.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497   -4.0350    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 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  2  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 26  2  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 27  3  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167812328

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
762

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAAABwAAAHgQYQAAADAjB2gQ/wZLIAALqGjV3VHjSBDAxggAYmDkodJgIYPLA0dGUpAxgnADIyAcciACAAAQAACAAACAACAAAQAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methylpyrazol-1-yl)-5-sulfamoyl-phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[2-(4-methyl-1-pyrazolyl)-5-sulfamoylphenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[2-(4-methylpyrazol-1-yl)-5-sulfamoylphenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methylpyrazol-1-yl)-5-sulfamoylphenyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[2-(4-methylpyrazol-1-yl)-5-sulfamoyl-phenyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methylpyrazol-1-yl)-5-sulfamoyl-phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20N6O3S/c1-3-4-8-18(22-23-18)9-7-17(25)21-15-10-14(28(19,26)27)5-6-16(15)24-12-13(2)11-20-24/h1,5-6,10-12H,4,7-9H2,2H3,(H,21,25)(H2,19,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
YSKYVUCTCQZZCT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
400.13175969

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N6O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
400.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN(N=C1)C2=C(C=C(C=C2)S(=O)(=O)N)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN(N=C1)C2=C(C=C(C=C2)S(=O)(=O)N)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
140

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.13175969

> <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>
17  18  8
17  20  8
18  22  8
20  21  8
21  23  8
22  23  8
24  25  8
25  26  8
8  24  8
8  9  8
9  26  8

$$$$
