146152622
  -OEChem-06142410212D

 41 43  0     0  0  0  0  0  0999 V2000
    4.2320    0.8391    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000   -1.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5715   -0.6518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5497   -0.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353    0.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -0.1119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.8391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8805    0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295    0.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6237    0.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863   -0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4158    1.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1589    2.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9021    3.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2205    1.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409    0.9900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9522    0.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1985    1.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8952   -0.6082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6749   -0.4425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0872    2.4724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8409    1.7143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064    0.8547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3628    3.6997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  2  0  0  0  0
  6 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 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 14 22  3  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 19 34  1  0  0  0  0
 20 24  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152622

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
536

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAAABwAAAHgQYQAAADAjB3gQzgZLAAADuGyVyUAiCJBAkAAAYmLUoRNgIILqA0RGEIYhglgCIiUcYiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(o-tolyl)thiadiazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-4-(2-methylphenyl)-5-thiadiazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2-methylphenyl)thiadiazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2-methylphenyl)thiadiazole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-4-(2-methylphenyl)-1,2,3-thiadiazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(o-tolyl)thiadiazole-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17N5OS/c1-3-4-9-17(20-21-17)10-11-18-16(23)15-14(19-22-24-15)13-8-6-5-7-12(13)2/h1,5-8H,4,9-11H2,2H3,(H,18,23)

> <PUBCHEM_IUPAC_INCHIKEY>
WEKBLCIKQXZENX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
339.11538136

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17N5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
339.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C2=C(SN=N2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C2=C(SN=N2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.11538136

> <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  15  8
1  7  8
15  16  8
17  18  8
17  19  8
18  20  8
19  23  8
20  24  8
23  24  8
6  16  8
6  7  8

$$$$
