146149811
  -OEChem-06142410202D

 43 45  0     0  0  0  0  0  0999 V2000
    3.0000   -1.5236    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    0.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.0236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6168    2.3558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3610    3.0236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783   -2.8284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674   -0.0621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5673    2.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2566    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5458    2.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783   -1.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889   -0.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2136    1.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -2.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1921    1.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1706    1.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -0.5487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -0.5487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.4160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -3.1062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2772    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8704    1.0072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -3.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -3.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0721    2.5790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3145    2.8266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2575    1.5080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3815   -0.5236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6873    1.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4449    0.9318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -2.6436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819   -2.0236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -1.4036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7773    2.0473    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 12  1  0  0  0  0
  1 13  1  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 37  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  2  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 19  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  3  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149811

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
684

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsABAAAAAAAAAAAAAEAAAAWAAAAAkAAAAAAAAAFgBgAAAHgQYAAAADAjF3gSDgJLIAArqGwVwVHjQBAAngBAQWKG4RFgAYBJg1PGUhQhgngDoSQMcCAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-methyl-5,5-dioxo-6,7-dihydro-4<I>H</I>-thiopyrano[4,3-c]pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-methyl-5,5-bis(oxidanylidene)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5,5-diketo-2-methyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19N5O3S/c1-3-4-6-15(18-19-15)7-8-16-14(21)13-11-10-24(22,23)9-5-12(11)17-20(13)2/h1H,4-10H2,2H3,(H,16,21)

> <PUBCHEM_IUPAC_INCHIKEY>
SGOSEKKELHDULT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
349.12086066

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19N5O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
349.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=C2CS(=O)(=O)CCC2=N1)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=C2CS(=O)(=O)CCC2=N1)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.12086066

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11  16  8
11  18  8
5  18  8
5  8  8
8  16  8

$$$$
