146149865
  -OEChem-06142410202D

 33 35  0     0  0  0  0  0  0999 V2000
    7.8978   -3.2426    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -1.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -1.7015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -1.5675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8488   -1.9335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7951   -3.2383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8978   -1.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8488   -2.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7951   -1.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3787   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926   -0.4894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2023   -0.0909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    0.5631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350   -0.2340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274   -1.7796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177   -2.1781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850    0.6320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850    1.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200   -1.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7062   -1.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9877   -1.0395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9987   -2.4335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  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 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  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 16  2  0  0  0  0
 15 20  3  0  0  0  0
 16 30  1  0  0  0  0
 18 19  2  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>
146149865

> <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>
AAADccBzoABAAAAAAAAAAAAAEAAAAWLAAAAAAAAAAAAWAAAB4AAAHgQYAAAACAjB0gQtkRfMGAjuGBF3dAiA8K1VGrhJUI04dECASEpAyAAUAIgIFgLAAOEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
LBVICNYRCFFNHS-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=CN3C=CN=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CN3C=CN=C3S2

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

$$$$
