146152927
  -OEChem-06142410222D

 48 50  0     1  0  0  0  0  0999 V2000
    6.0981    6.1749    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.9979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.1361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891    5.2239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.6361    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5981    1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4071    5.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    6.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5103    6.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.9465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -2.2563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -3.7563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -4.4465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -0.7813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -1.4716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -4.4716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -3.7813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    0.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541   -0.4009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -0.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    0.6730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    1.8261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.8261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    3.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -6.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9968    5.0323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119    7.3484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459    7.4855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087    6.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 36  1  0  0  0  0
  6 22  1  0  0  0  0
  6 25  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 23  3  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  2  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152927

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
570

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAAABwAAAHgQYAAAADCjF3gSzgZLIEAjuGyVyVAiC8KBhCjgIiLU4JJgIILKgkRGEIAhglgCoiAcciMCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[4-(2-methylthiazol-4-yl)phenyl]ethyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[1-[4-(2-methyl-4-thiazolyl)phenyl]ethyl]propanamide

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[4-(2-methylthiazol-4-yl)phenyl]ethyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N4OS/c1-4-5-11-20(23-24-20)12-10-19(25)21-14(2)16-6-8-17(9-7-16)18-13-26-15(3)22-18/h1,6-9,13-14H,5,10-12H2,2-3H3,(H,21,25)

> <PUBCHEM_IUPAC_INCHIKEY>
GMKGSOYOCSKHDW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
366.15143251

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
366.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=CS1)C2=CC=C(C=C2)C(C)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=CS1)C2=CC=C(C=C2)C(C)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
95

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.15143251

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  24  8
1  25  8
13  15  3
14  17  8
14  18  8
17  20  8
18  21  8
19  20  8
19  21  8
22  24  8
6  22  8
6  25  8

$$$$
