146152588
  -OEChem-06142410202D

 42 43  0     0  0  0  0  0  0999 V2000
    4.2601    3.7699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    2.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582   -3.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582   -4.1350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -0.7689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    2.2311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -3.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -1.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902   -3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    2.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    3.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9562   -3.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    2.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    4.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -4.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687   -2.3766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5702   -1.6863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256   -4.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6227   -4.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815   -1.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801   -2.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887   -2.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6917   -2.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291   -0.4589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    0.6234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    1.3137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495    1.3387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    0.6485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    3.0995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    2.3182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    1.9202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    4.9434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    5.0805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    4.2145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3592   -4.5789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  2  0  0  0  0
  3 19  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 31  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  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 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 18  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  3  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152588

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
582

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsABAAAAAAAAAAAAAEAAAAQAAAAAAAAAAAAAAAAAAAAAAHgQYAAAACAjBwAQDAAPAAAjKGAVQUAgAAABAABAACIEIAAAAAAoAwAAEAAAAFgCAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(4,5-dimethyl-2-oxo-thiazol-3-yl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-3-(4,5-dimethyl-2-oxo-3-thiazolyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-3-(4,5-dimethyl-2-oxidanylidene-1,3-thiazol-3-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(2-keto-4,5-dimethyl-4-thiazolin-3-yl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20N4O2S/c1-4-5-7-15(17-18-15)8-9-16-13(20)6-10-19-11(2)12(3)22-14(19)21/h1H,5-10H2,2-3H3,(H,16,20)

> <PUBCHEM_IUPAC_INCHIKEY>
SNFQDZNYTRWPPE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
320.13069707

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
320.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=O)N1CCC(=O)NCCC2(N=N2)CCC#C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=O)N1CCC(=O)NCCC2(N=N2)CCC#C)C

> <PUBCHEM_CACTVS_TPSA>
99.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.13069707

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  17  8
1  19  8
16  17  8
7  16  8
7  19  8

$$$$
