146152923
  -OEChem-06142410222D

 48 50  0     0  0  0  0  0  0999 V2000
    3.7320    5.6270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    6.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    6.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -2.3730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -1.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    5.7096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    5.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    5.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    5.7096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    4.2346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    3.5444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.5444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    4.2346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -2.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -3.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -3.2654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -3.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -3.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 22  1  0  0  0  0
  5 21  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
  9 45  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 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
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 26  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  2  0  0  0  0
 20 44  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  3  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152923

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
719

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQBAAAAAAAAAAAAAEAAAAAAAAAA8QAAAAAAAAAABAAAAHwQYAAAACAjF0AyxwIPAAArKGCVSUHjCAAAhAhAIiAEIZIgIIDLA0dGEIAhglADoyAcciACAAAAAAAQAAAAAAAAACAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorophenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorophenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorophenyl]propanamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(1,1-diketo-1,4-thiazinan-4-yl)-4-fluoro-phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21FN4O3S/c1-2-3-7-18(21-22-18)8-6-17(24)20-14-4-5-15(19)16(13-14)23-9-11-27(25,26)12-10-23/h1,4-5,13H,3,6-12H2,(H,20,24)

> <PUBCHEM_IUPAC_INCHIKEY>
BERNJPNKZNCNHZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
392.13183988

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21FN4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
392.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=CC(=C(C=C2)F)N3CCS(=O)(=O)CC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=CC(=C(C=C2)F)N3CCS(=O)(=O)CC3

> <PUBCHEM_CACTVS_TPSA>
99.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.13183988

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
17  20  8
17  22  8
20  23  8
22  24  8
23  25  8
24  25  8

$$$$
