166417640
  -OEChem-06142410242D

 49 52  0     1  0  0  0  0  0999 V2000
    4.6783   -1.3047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    3.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8958    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542    0.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445    1.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542    1.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445    1.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695    1.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793    1.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695    3.5747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793    3.1761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -2.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -2.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -3.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -3.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8819    2.9641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  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 14  1  0  0  0  0
  6 39  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  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 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 19  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  2  0  0  0  0
 19 29  3  0  0  0  0
 20 24  1  0  0  0  0
 20 40  1  0  0  0  0
 21 25  2  0  0  0  0
 21 41  1  0  0  0  0
 22 26  1  0  0  0  0
 22 42  1  0  0  0  0
 23 28  1  0  0  0  0
 23 43  1  0  0  0  0
 24 27  2  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 48  1  0  0  0  0
 28 47  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166417640

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
703

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAEAAAAWAAAAAwYAAAAAAAAFgBQAAAHgQYQAAADCjB2AQxAYLAAADKGiFSEAiCABAkAAAIiJmIBMgIYDKA1TGUIQhglgCIiYcYiICOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-oxo-1,2-benzothiazol-2-yl)-2-phenyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-(3-oxo-1,2-benzothiazol-2-yl)-2-phenylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-oxo-1,2-benzothiazol-2-yl)-2-phenylacetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-oxo-1,2-benzothiazol-2-yl)-2-phenylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-(3-oxidanylidene-1,2-benzothiazol-2-yl)-2-phenyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-keto-1,2-benzothiazol-2-yl)-2-phenyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20N4O2S/c1-2-3-13-22(24-25-22)14-15-23-20(27)19(16-9-5-4-6-10-16)26-21(28)17-11-7-8-12-18(17)29-26/h1,4-12,19H,3,13-15H2,(H,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
CPSDVKFZOUJZTD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
404.13069707

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
404.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C(C2=CC=CC=C2)N3C(=O)C4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C(C2=CC=CC=C2)N3C(=O)C4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
99.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.13069707

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  18  8
1  7  8
13  14  3
15  20  8
15  21  8
16  17  8
17  18  8
17  22  8
18  23  8
20  24  8
21  25  8
22  26  8
23  28  8
24  27  8
25  27  8
26  28  8
7  16  8

$$$$
