166409905
  -OEChem-06142410242D

 33 35  0     0  0  0  0  0  0999 V2000
    9.0934   -2.9326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4535    0.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1611    2.2635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4179    2.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8062   -0.1556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0444   -1.6236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5743   -2.1236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2100    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5190    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2319    2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4972    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7844   -0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0934   -1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846    1.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0444   -2.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5056   -2.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9906   -1.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9906   -2.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9051    0.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    0.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061    2.4909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1112    0.8818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5188    1.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3305    0.8444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885    1.0907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3914   -0.6163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8856   -2.1236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1833   -0.7295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1833   -3.5176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 20  3  0  0  0  0
 16 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166409905

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
465

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoABAAAAAAAAAAAAAEAAAAWLAAAAAAAAAAAAWAAAB4AAAHgQYAAAACAjF1gStkRfMGAjuGRV3dAiA8K1XGrhBQJ2YNECASEIgyCAUAAgIFgKgAKEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]imidazo[5,1-b]thiazole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-3-imidazo[5,1-b]thiazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]imidazo[5,1-b][1,3]thiazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]imidazo[5,1-b][1,3]thiazole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]imidazo[5,1-b][1,3]thiazole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]imidazo[5,1-b]thiazole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H13N5OS/c1-2-3-4-13(16-17-13)5-6-15-12(19)10-8-20-11-7-14-9-18(10)11/h1,7-9H,3-6H2,(H,15,19)

> <PUBCHEM_IUPAC_INCHIKEY>
SULNIEVCQSYQLB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
287.08408123

> <PUBCHEM_MOLECULAR_FORMULA>
C13H13N5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
287.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CSC3=CN=CN32

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CSC3=CN=CN32

> <PUBCHEM_CACTVS_TPSA>
99.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
287.08408123

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1  16  8
1  17  8
14  17  8
16  19  8
6  14  8
6  16  8
6  18  8
7  18  8
7  19  8

$$$$
