146149743
  -OEChem-06142410192D

 37 39  0     0  0  0  0  0  0999 V2000
    7.9939   -4.3100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103   -3.5053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103   -5.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    2.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    2.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087   -2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101   -1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  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 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 31  1  0  0  0  0
  6 17  2  0  0  0  0
  7 19  2  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 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 22  3  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149743

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
493

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoABAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAYQAAADAjBngQxwLLAAADqGyVyUAiCAAQgEgAImKE4dJgIYLKA0ZGEIAhglgCIyAcciACOAAAAQAACACAAAACAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,1,3-benzothiadiazol-4-ylmethyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2,1,3-benzothiadiazol-4-ylmethyl)-3-(3-but-3-ynyl-3-diazirinyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2,1,3-benzothiadiazol-4-ylmethyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
N-(2,1,3-benzothiadiazol-4-ylmethyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2,1,3-benzothiadiazol-4-ylmethyl)-3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(piazthiol-4-ylmethyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15N5OS/c1-2-3-8-15(19-20-15)9-7-13(21)16-10-11-5-4-6-12-14(11)18-22-17-12/h1,4-6H,3,7-10H2,(H,16,21)

> <PUBCHEM_IUPAC_INCHIKEY>
HSXXVYDCFYNAGO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
313.09973129

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15N5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
313.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2=CC=CC3=NSN=C32

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2=CC=CC3=NSN=C32

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.09973129

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  6  8
1  7  8
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8
6  17  8
7  19  8

$$$$
