146149836
  -OEChem-06142410202D

 49 51  0     0  0  0  0  0  0999 V2000
   10.3882    2.4734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.2516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    0.2516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.1144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6972    3.4244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0062    2.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9573    2.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6972    3.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -1.5894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -1.5894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.5318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -1.2221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.1395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.1395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -2.0068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -0.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -2.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    1.4225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    0.3486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7657    1.5747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5469    1.9728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1489    2.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3328    3.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 28  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 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 37  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  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 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 24  3  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149836

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
667

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAAABwAAAHgQYAAAADAjB3gS3wZPIEAjuGyVzVAiC8KB1CjgI2JU4ZMgIIDrg1ZGEIYhglgDIyccYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]phenyl]-N,4-dimethyl-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[[2-(3-but-3-ynyl-3-diazirinyl)ethylamino]-oxomethyl]phenyl]-N,4-dimethyl-5-thiazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]phenyl]-<I>N</I>,4-dimethyl-1,3-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]phenyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethylcarbamoyl]phenyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]phenyl]-N,4-dimethyl-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N5O2S/c1-4-5-10-20(23-24-20)11-12-21-18(26)15-8-6-7-9-16(15)25(3)19(27)17-14(2)22-13-28-17/h1,6-9,13H,5,10-12H2,2-3H3,(H,21,26)

> <PUBCHEM_IUPAC_INCHIKEY>
SOGVQMANNTUSQM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
395.14159610

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21N5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC=N1)C(=O)N(C)C2=CC=CC=C2C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC=N1)C(=O)N(C)C2=CC=CC=C2C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.14159610

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  25  8
1  28  8
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8
25  26  8
8  26  8
8  28  8

$$$$
