70680649
  -OEChem-05042416552D

 50 52  0     0  0  0  0  0  0999 V2000
    3.0000    3.8533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    6.8533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.6856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -3.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.8533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -0.7345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -2.4946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    5.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    6.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    6.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621   -5.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688   -4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499   -5.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -3.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -0.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -6.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    5.4609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    4.7706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    4.7706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    5.4609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    6.9359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    6.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    6.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    6.9359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    2.6633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.6633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481   -4.7840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314   -5.5767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828   -4.5639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995   -3.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639   -6.2864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806   -5.4937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -0.5429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -6.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910   -7.4197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095   -7.1054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -2.4298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  6 24  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 26  2  0  0  0  0
  9 24  1  0  0  0  0
  9 26  1  0  0  0  0
  9 50  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 27  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 25 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70680649

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
582

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQQQAAADAjF3gSzkZLIEAqsAyVydHDC8LlhCjkJiD04JJiIILKgmRGEIAhokQKoiCcYgIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(4-thiomorpholinosulfonylphenyl)thiazol-2-yl]pentanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(4-thiomorpholin-4-ylsulfonylphenyl)-2-thiazolyl]pentanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(4-thiomorpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]pentanamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(4-thiomorpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]pentanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(4-thiomorpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]pentanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(4-thiomorpholinosulfonylphenyl)thiazol-2-yl]valeramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23N3O3S3/c1-2-3-4-17(22)20-18-19-16(13-26-18)14-5-7-15(8-6-14)27(23,24)21-9-11-25-12-10-21/h5-8,13H,2-4,9-12H2,1H3,(H,19,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
NXORADBDPURJNI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
425.09015512

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23N3O3S3

> <PUBCHEM_MOLECULAR_WEIGHT>
425.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCSCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCSCC3

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.09015512

> <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>
14  15  8
14  16  8
15  18  8
16  19  8
17  18  8
17  19  8
20  25  8
3  25  8
3  26  8
8  20  8
8  26  8

$$$$