53385406
  -OEChem-05122416402D

 60 62  0     1  0  0  0  0  0999 V2000
    4.5981    5.3170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    6.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    6.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6830    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -2.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641   -5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    3.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    3.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    5.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    4.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    4.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    5.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -0.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -6.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -6.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -5.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841   -5.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -4.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641   -4.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441   -5.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641   -5.8030    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 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  5 25  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  9 30  3  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  6  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 23 30  1  0  0  0  0
 24 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53385406

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
765

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHgQAAAAADGzF2ASyyIMABAqYBiRCWHDiAAAhAhAIiAAIZIgI4CLAkZGcIAhghgDoyA8QgAAOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl (3S)-4-[3-cyano-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methyl-piperazine-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-4-[3-cyano-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methyl-1-piperazinecarboxylic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl (3<I>S</I>)-4-[3-cyano-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methylpiperazine-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
tert-butyl (3S)-4-[3-cyano-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methylpiperazine-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl (3S)-4-[4-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-3-cyano-phenyl]-3-methyl-piperazine-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-4-[3-cyano-4-(1,1-diketo-1,4-thiazinan-4-yl)phenyl]-3-methyl-piperazine-1-carboxylic acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30N4O4S/c1-16-15-24(20(26)29-21(2,3)4)7-8-25(16)18-5-6-19(17(13-18)14-22)23-9-11-30(27,28)12-10-23/h5-6,13,16H,7-12,15H2,1-4H3/t16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DZCMNWCFCXECGI-INIZCTEOSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
434.19877662

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
434.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(CCN1C2=CC(=C(C=C2)N3CCS(=O)(=O)CC3)C#N)C(=O)OC(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CN(CCN1C2=CC(=C(C=C2)N3CCS(=O)(=O)CC3)C#N)C(=O)OC(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.19877662

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
10  19  6
18  21  8
18  22  8
20  23  8
20  24  8
21  23  8
22  24  8

$$$$