146153080
  -OEChem-06142410242D

 39 41  0     0  0  0  0  0  0999 V2000
    3.4030   -2.9335    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -3.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -3.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988   -2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988   -1.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6648   -0.7015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988   -1.0675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152   -1.1288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988   -1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152   -2.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988    2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7988    3.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9065    0.4091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2162    0.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7738    0.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7738    1.0631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1912   -1.6781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8814   -1.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.4586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.4586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.8509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -1.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3239    1.9291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3239    1.1320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4078   -3.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9888   -0.5306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1088    3.7996    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  8  1  0  0  0  0
  1 15  1  0  0  0  0
  4 21  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 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 36  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
  9 38  1  0  0  0  0
 10 19  2  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 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 37  1  0  0  0  0
 22 23  3  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153080

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
655

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsABAAAAAAAAAAAAAEAAAAWAAAAAsAAAAAAAAAFgBgAAAHgQYQAAACAjB1gQxgZLIAALqGSVyVHjYFBAnggAQWLm4ZFgAYBJAxMEUhQxAHgDAQYEUAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1,1-dioxo-3,4-dihydro-2H-pyrazolo[1,5-e][1,2,5]thiadiazine-7-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-1,1-dioxo-3,4-dihydro-2H-pyrazolo[1,5-e][1,2,5]thiadiazine-7-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1,1-dioxo-3,4-dihydro-2<I>H</I>-pyrazolo[1,5-e][1,2,5]thiadiazine-7-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1,1-dioxo-3,4-dihydro-2H-pyrazolo[1,5-e][1,2,5]thiadiazine-7-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-1,1-bis(oxidanylidene)-3,4-dihydro-2H-pyrazolo[1,5-e][1,2,5]thiadiazine-7-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1,1-diketo-3,4-dihydro-2H-pyrazolo[1,5-e][1,2,5]thiadiazine-7-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16N6O3S/c1-2-3-4-13(17-18-13)5-6-14-12(20)10-9-11-19(16-10)8-7-15-23(11,21)22/h1,9,15H,3-8H2,(H,14,20)

> <PUBCHEM_IUPAC_INCHIKEY>
CLPPPPXYWKJKMU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
336.10045957

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16N6O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
336.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=NN3CCNS(=O)(=O)C3=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=NN3CCNS(=O)(=O)C3=C2

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.10045957

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10  19  8
15  20  8
19  20  8
7  10  8
7  15  8

$$$$
