146153081
  -OEChem-06142410242D

 42 44  0     0  0  0  0  0  0999 V2000
   10.4719    0.9385    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2470   -0.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1641   -2.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950   -3.2863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5528   -0.0699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9719    2.4773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0410    1.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8500    1.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -2.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939   -1.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349   -2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3449   -1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -1.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7118    1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -2.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6629    1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9719    2.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2809    1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3841    3.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2320    1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -2.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5410    0.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5410    0.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3076   -0.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7743   -1.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463   -3.0260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5260   -3.1917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4312   -1.6621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9646   -1.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803   -1.5934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -1.4277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0921    0.3449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6255    1.8312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0922    1.2389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8857    3.6507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0197    3.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8825    2.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1766   -0.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0410    2.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9054   -0.2354    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 14  2  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 41  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  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 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 22  3  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  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 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153081

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
538

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAEAAAAWLAAAAAAAAAAAAAAAAB4AAAHgQYAAAACAjB1gQ/gZLrEAjuGTV3VAiQ9KBhijgYObU4ZBgAYJJgxMEUhAhgHgDoSAMcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[4-methyl-2-(1H-pyrazol-5-yl)thiazol-5-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-[4-methyl-2-(1H-pyrazol-5-yl)-5-thiazolyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[4-methyl-2-(1<I>H</I>-pyrazol-5-yl)-1,3-thiazol-5-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[4-methyl-2-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-[4-methyl-2-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[4-methyl-2-(1H-pyrazol-5-yl)thiazol-5-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N6OS/c1-3-4-6-16(21-22-16)7-9-17-14(23)10-13-11(2)19-15(24-13)12-5-8-18-20-12/h1,5,8H,4,6-7,9-10H2,2H3,(H,17,23)(H,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
ANRNAGSHXSKQPK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
342.12628039

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18N6OS

> <PUBCHEM_MOLECULAR_WEIGHT>
342.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=N1)C2=CC=NN2)CC(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=N1)C2=CC=NN2)CC(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.12628039

> <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>
1  17  8
1  19  8
17  18  8
21  23  8
23  24  8
6  18  8
6  19  8
7  21  8
7  8  8
8  24  8

$$$$
