70789819
  -OEChem-04262414262D

 52 54  0     0  0  0  0  0  0999 V2000
    3.0000    4.4883    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.0505    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    4.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -2.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.4883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -0.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -1.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    6.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    6.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    7.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    7.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621   -4.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499   -5.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688   -3.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -6.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -2.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309   -7.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -0.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190    5.5392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    6.3283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246    6.3283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    5.5392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064    7.1561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    7.6438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648    7.6438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936    7.1561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    3.2984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    3.2984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.6784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.6784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481   -4.1489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314   -4.9416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639   -5.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806   -4.8586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828   -3.9288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995   -3.1361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291   -5.8715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -6.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -7.3916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954   -7.5288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1325   -6.6628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    0.0922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -1.7947    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  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  5 24  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 27  2  0  0  0  0
  8 24  1  0  0  0  0
  8 27  1  0  0  0  0
  8 52  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  2  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70789819

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAAABwAAAHgQQQAAADAjF3gSzkZLIEAqsAyVydHDC8LlhCjkJiD04JJiIILKgmRGEIAhokQKIiCcYiIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)thiazol-2-yl]hexanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[4-(1-pyrrolidinylsulfonyl)phenyl]-2-thiazolyl]hexanamide

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(4-pyrrolidinosulfonylphenyl)thiazol-2-yl]hexanamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25N3O3S2/c1-2-3-4-7-18(23)21-19-20-17(14-26-19)15-8-10-16(11-9-15)27(24,25)22-12-5-6-13-22/h8-11,14H,2-7,12-13H2,1H3,(H,20,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
JDLPJXAHCCWMNJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
407.13373402

> <PUBCHEM_MOLECULAR_FORMULA>
C19H25N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
407.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCCC3

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.13373402

> <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>
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8
2  26  8
2  27  8
23  26  8
7  23  8
7  27  8

$$$$