146152901
  -OEChem-06142410222D

 43 45  0     0  0  0  0  0  0999 V2000
    2.0000   -1.9914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.1550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -0.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    3.7110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9128    2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -1.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1249    1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1774    3.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3803    3.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8347    1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362    1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2463    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0434    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472   -0.6801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -0.6801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -3.0644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9138    4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -3.4238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 26  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  2  0  0  0  0
  4 24  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 35  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  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
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 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
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 16 20  1  0  0  0  0
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 17 37  1  0  0  0  0
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 19 21  2  0  0  0  0
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 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 23 26  2  0  0  0  0
 23 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152901

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
665

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQBAAAAAAAAAAAAAEAAAAQAAAAAwAAAAAAAAAAABAAAAHwQYAAAADAjF2AyxwIPAAAjKGiVWUAiCAABhAgAIiAEIZIgIIDLA0ZGEIAhglgDIyAcciACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-fluoro-2-[(2-oxothiazol-3-yl)methyl]phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[4-fluoro-2-[(2-oxo-3-thiazolyl)methyl]phenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[4-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[4-fluoranyl-2-[(2-oxidanylidene-1,3-thiazol-3-yl)methyl]phenyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-fluoro-2-[(2-keto-4-thiazolin-3-yl)methyl]phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17FN4O2S/c1-2-3-7-18(21-22-18)8-6-16(24)20-15-5-4-14(19)11-13(15)12-23-9-10-26-17(23)25/h1,4-5,9-11H,3,6-8,12H2,(H,20,24)

> <PUBCHEM_IUPAC_INCHIKEY>
JDWRKBFPFANFOO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
372.10562513

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17FN4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
372.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=C(C=C(C=C2)F)CN3C=CSC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=C(C=C(C=C2)F)CN3C=CSC3=O

> <PUBCHEM_CACTVS_TPSA>
99.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.10562513

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  24  8
1  26  8
15  16  8
15  19  8
16  20  8
19  21  8
20  22  8
21  22  8
23  26  8
8  23  8
8  24  8

$$$$
