167832250
  -OEChem-06142410242D

 43 45  0     0  0  0  0  0  0999 V2000
   10.4114    0.9173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -2.6440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -1.7780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7331    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    3.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4114    2.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9950    1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    3.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    3.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    0.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.1954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.8857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -0.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -0.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7331    2.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1131    2.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7331    1.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7700    3.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231    3.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    2.7780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -2.7530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -2.7530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6040    3.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6150    1.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  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  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 16  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  3  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167832250

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
527

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAEAAAASAAAAAsAAAAAAAAAFgBgAAAHgQIAAAADIjF2ASzAYMAAAjOGiFSEAiDAIAgCBBIiBkIBIgIIDKgkRGEAAhghgCoiAcciACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyridin-6-yl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-(5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyridin-6-yl)-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-(5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyridin-6-yl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyridin-6-yl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-(5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyridin-6-yl)propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyridin-6-yl)propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21N3OS/c1-4-5-8-17(18-19-17)9-6-15(21)20-12-14-13(7-10-22-14)11-16(20,2)3/h1,7,10H,5-6,8-9,11-12H2,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
MREOHSUCFBVHIO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
315.14053348

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
315.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2=C(CN1C(=O)CCC3(N=N3)CCC#C)SC=C2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC2=C(CN1C(=O)CCC3(N=N3)CCC#C)SC=C2)C

> <PUBCHEM_CACTVS_TPSA>
73.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
315.14053348

> <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  16  8
1  20  8
10  16  8
10  18  8
18  20  8

$$$$
