167760473
  -OEChem-06142410242D

 43 46  0     0  0  0  0  0  0999 V2000
    7.4851   -4.1871    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006   -1.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558    2.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479    1.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9479   -0.8791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388   -2.8824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878   -4.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990    1.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3080    0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6681    2.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389    0.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6463    2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878   -2.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -1.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -3.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388   -3.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3154    3.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4851   -2.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0687   -3.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -4.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -4.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9845    3.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6897    0.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8554    1.1061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9004    3.0841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1423    2.8378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2572    0.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914   -0.2192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4140    1.7265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1721    1.9728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544   -1.0080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6777   -1.9883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6887   -3.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.7853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -1.9794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -4.7853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -1.9794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3994    4.2484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  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 14  1  0  0  0  0
  5 35  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  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 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 18  1  0  0  0  0
 17 25  3  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 26  2  0  0  0  0
 23 40  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167760473

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
602

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAEAAAAWLAAAAwAAAAAAAWAAAB8AAAHgQYAAAADAjF3gS9kZfMGAjuGzV3dAiC8K13GrhJ2K24dNiIaPrA2TGUIYholgLIyWcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-phenyl-imidazo[2,1-b]thiazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-6-phenyl-5-imidazo[2,1-b]thiazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-6-phenyl-imidazo[2,1-b][1,3]thiazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-phenyl-imidazo[2,1-b]thiazole-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17N5OS/c1-2-3-9-19(22-23-19)10-11-20-17(25)16-15(14-7-5-4-6-8-14)21-18-24(16)12-13-26-18/h1,4-8,12-13H,3,9-11H2,(H,20,25)

> <PUBCHEM_IUPAC_INCHIKEY>
BGQSGLSTFYSAHH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
363.11538136

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17N5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
363.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=C(N=C3N2C=CS3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=C(N=C3N2C=CS3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
99.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.11538136

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  20  8
13  15  8
18  21  8
18  22  8
19  20  8
21  23  8
22  24  8
23  26  8
24  26  8
6  13  8
6  16  8
6  19  8
7  15  8
7  16  8

$$$$
