135258377
  -OEChem-06142410192D

 39 41  0     0  0  0  0  0  0999 V2000
   13.0094   -1.9597    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -1.5210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -1.5210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0094   -0.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5930   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2020    0.2391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2130   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 22  3  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135258377

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
489

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAEAAAASAAAAAwAAAAAAAAAEgB8AAAHgQYAAAADAjF2ASxAcLAAAjOGiFSEAiDAIAgCBBIiJkIBIgIIDKgkRGEIAhglgCoiAcciMCOEAACAAAEAAAgAAQAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(benzothiophen-5-ylmethyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1-benzothiophen-5-ylmethyl)-3-(3-but-3-ynyl-3-diazirinyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1-benzothiophen-5-ylmethyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
N-(1-benzothiophen-5-ylmethyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1-benzothiophen-5-ylmethyl)-3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(benzothiophen-5-ylmethyl)-3-(3-but-3-ynyldiazirin-3-yl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17N3OS/c1-2-3-8-17(19-20-17)9-6-16(21)18-12-13-4-5-15-14(11-13)7-10-22-15/h1,4-5,7,10-11H,3,6,8-9,12H2,(H,18,21)

> <PUBCHEM_IUPAC_INCHIKEY>
NAPYCTNPMLSLEK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
311.10923335

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
311.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2=CC3=C(C=C2)SC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2=CC3=C(C=C2)SC=C3

> <PUBCHEM_CACTVS_TPSA>
82.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.10923335

> <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  18  8
1  21  8
13  15  8
13  17  8
15  16  8
16  18  8
16  20  8
17  19  8
18  19  8
20  21  8

$$$$
