146149762
  -OEChem-06142410192D

 42 43  0     0  0  0  0  0  0999 V2000
   12.0424    0.4436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802   -1.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2045   -1.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199    1.3160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417    1.5239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0391   -0.1474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5424   -1.0953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0456   -0.1474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507    0.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939   -0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3449    0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0881   -0.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7823   -0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7333   -0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3514   -0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0424    0.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3024   -0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9966   -0.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7398    0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053   -0.4780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6850   -0.6437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    0.8778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801    0.2855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8335    0.5945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0539    0.7602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -1.3283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114   -0.7359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1680    0.4591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2937   -1.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0734   -1.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6779    0.9452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0114   -1.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7910   -1.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9167    0.4591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1546   -0.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2005    0.6276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3249    0.6735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3 22  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 32  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 39  1  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 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  3  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149762

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsABAAAAAAAAAAAAAEAAAAWAAAAAAAAAAAAAAAAABgAAAHgQYAAAACAjF1gSjgRLIEAjuGQVyVAiA8KBBCjgAAJUYJAAAQBIggQAUAAgAFgCgAAEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[2-(acetamidomethyl)thiazol-4-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[2-(acetamidomethyl)-4-thiazolyl]methyl]-3-(3-but-3-ynyl-3-diazirinyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[2-(acetamidomethyl)-1,3-thiazol-4-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
N-[[2-(acetamidomethyl)-1,3-thiazol-4-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[2-(acetamidomethyl)-1,3-thiazol-4-yl]methyl]-3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[2-(acetamidomethyl)thiazol-4-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19N5O2S/c1-3-4-6-15(19-20-15)7-5-13(22)17-8-12-10-23-14(18-12)9-16-11(2)21/h1,10H,4-9H2,2H3,(H,16,21)(H,17,22)

> <PUBCHEM_IUPAC_INCHIKEY>
OTMDKIONBKHQAG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
333.12594604

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19N5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
333.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NCC1=NC(=CS1)CNC(=O)CCC2(N=N2)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NCC1=NC(=CS1)CNC(=O)CCC2(N=N2)CCC#C

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
333.12594604

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  18  8
1  19  8
17  19  8
7  17  8
7  18  8

$$$$
