162677482
  -OEChem-04242409472D

 41 43  0     1  0  0  0  0  0999 V2000
    9.0084   -1.0755    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920    1.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6308    1.0952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920   -0.2708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    0.5339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2489    2.2708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7708    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2708    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   12.0920    0.5952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6798   -0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6798    1.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6308    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920    0.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4399    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8105    0.0428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1429   -0.5238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9320   -0.7802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9320    1.9706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1429    1.7142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7598   -0.5112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2475    0.1600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.2042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.2042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.8118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.1215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.7458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.7458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020   -0.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  2  0  0  0  0
  3 23  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 24  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 39  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  2  0  0  0  0
  8 24  3  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  6  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 23 25  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  CHG  2  10   1  11  -1
M  END
> <PUBCHEM_COMPOUND_CID>
162677482

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBz8ABAAAAAAAAAAAAAAAAAAWLAAAAsAAAAAAAAAFgBgAAAHgQYAAAADQjB1gQBkRPIEAi+AQVwdACA8KlhCDkBGBW4RAiAYBpgyAEUAAhoFwLICCIUAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-N-[5-(2-azidoacetyl)-6,7-dihydro-4H-thiazolo[5,4-c]pyridin-2-yl]-1-cyano-pyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-N-[5-(2-azido-1-oxoethyl)-6,7-dihydro-4H-thiazolo[5,4-c]pyridin-2-yl]-1-cyano-3-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>)-<I>N</I>-[5-(2-azidoacetyl)-6,7-dihydro-4<I>H</I>-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1-cyanopyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
(3S)-N-[5-(2-azidoacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1-cyanopyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-N-[5-(2-azidoethanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1-cyano-pyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-N-[5-(2-azidoacetyl)-6,7-dihydro-4H-thiazolo[5,4-c]pyridin-2-yl]-1-cyano-pyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16N8O2S/c15-8-21-3-1-9(6-21)13(24)19-14-18-10-2-4-22(7-11(10)25-14)12(23)5-17-20-16/h9H,1-7H2,(H,18,19,24)/t9-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KIWKRCCIHSGWQS-VIFPVBQESA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
360.11169296

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16N8O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
360.40

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CC1C(=O)NC2=NC3=C(S2)CN(CC3)C(=O)CN=[N+]=[N-])C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(C[C@H]1C(=O)NC2=NC3=C(S2)CN(CC3)C(=O)CN=[N+]=[N-])C#N

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.11169296

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  21  8
1  22  8
12  16  6
20  21  8
7  20  8
7  22  8

$$$$
