154884280
  -OEChem-06142410242D

 46 49  0     1  0  0  0  0  0999 V2000
    2.1045    0.2361    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3041    4.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4381    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    2.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3041    2.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5362    0.4260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362   -0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676    1.5655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9894    2.2236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0362   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1702    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1702    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4381    3.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0362   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1702    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3041    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4381    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1702    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9022   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9022   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894    1.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827    0.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9022   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5596    0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9581   -0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4381    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808    0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3822    1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4256   -1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8241   -2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3822    2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808    3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2261    4.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275    3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808    3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3822    4.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5128   -2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1143   -1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9022   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993   -0.4868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -1.7716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 27  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  2  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 22  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 24  3  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154884280

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAEAAAAWJAAAAsAAAAAAAAAAAB4AAAHgQMAAAACCjl0waxEYcYFAjvGCNyNgiDgIkgCLBpiDm4BJiKaLagmTGXAAhjpwK4iAcciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]morpholin-4-yl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-4-morpholinyl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]morpholino]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19N5O3S/c1-2-3-7-18(21-22-18)8-6-15(24)23-9-10-25-12-13(23)17-19-16(20-26-17)14-5-4-11-27-14/h1,4-5,11,13H,3,6-10,12H2

> <PUBCHEM_IUPAC_INCHIKEY>
OXAARSJQJLZGHX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
385.12086066

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19N5O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
385.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCOCC2C3=NC(=NO3)C4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCOCC2C3=NC(=NO3)C4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.12086066

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  23  8
1  27  8
13  20  3
23  25  8
25  26  8
26  27  8
4  20  8
4  9  8
8  20  8
8  22  8
9  22  8

$$$$
