146152903
  -OEChem-06142410222D

 44 46  0     1  0  0  0  0  0999 V2000
    5.3564   -2.6775    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334   -4.2653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    0.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    3.0345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313    4.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844   -0.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6654   -1.7265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745   -2.6775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223    3.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156    2.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345    4.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034    1.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    4.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966    0.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777   -0.9175    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9522    4.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831   -1.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654   -3.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654   -4.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    5.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2994   -4.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0315   -4.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2994   -5.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0315   -5.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654   -6.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016    2.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849    2.0817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0918    4.5220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    4.8462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174    1.3720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7340    2.1646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827    3.8739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109    3.5497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7132   -0.4159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1010    0.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183   -0.4054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665   -1.0868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480   -1.6386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.2653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5684   -4.4553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625   -6.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5684   -6.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654   -6.8853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  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 13  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 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 21  3  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  2  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152903

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
585

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQBAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAAABwAAAHwQYAAAADCjB2gwzAILAAAjuGiFyEAiSAIBgABAYiKE4BJgIYLKgkRGUIABgngCoiAcciACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18FN5OS/c1-3-4-10-18(23-24-18)11-9-15(25)20-12(2)16-21-22-17(26-16)13-7-5-6-8-14(13)19/h1,5-8,12H,4,9-11H2,2H3,(H,20,25)

> <PUBCHEM_IUPAC_INCHIKEY>
ZEFTUHLMULDFIR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
371.12160955

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18FN5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
371.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=NN=C(S1)C2=CC=CC=C2F)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=NN=C(S1)C2=CC=CC=C2F)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.12160955

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  17  8
1  19  8
15  18  3
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
7  17  8
7  8  8
8  19  8

$$$$
