70789831
  -OEChem-04262413502D

 55 57  0     0  0  0  0  0  0999 V2000
    3.0000    4.9451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.5937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    4.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -2.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.9451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -1.4027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    0.3573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    6.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    6.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    7.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    7.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    3.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499   -4.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621   -4.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -5.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688   -3.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309   -6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242   -7.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190    5.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    6.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246    6.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    5.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064    7.6129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    8.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648    8.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936    7.6129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    3.7551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    3.7551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639   -5.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806   -4.4019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481   -3.6921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314   -4.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291   -5.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -6.2074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    2.1351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.1351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828   -3.4720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995   -2.6793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1449   -6.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0616   -6.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578   -7.2318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720   -8.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906   -7.7361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -1.3379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    0.5489    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 27  1  0  0  0  0
  2 28  1  0  0  0  0
  5 25  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 27  1  0  0  0  0
  7 54  1  0  0  0  0
  8 24  1  0  0  0  0
  8 27  2  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 37  1  0  0  0  0
 15 20  2  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 22  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 23  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 28  2  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70789831

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
594

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAAABwAAAHgQQQAAADAjF3gSzkZLIEAqsAyVydHDC8LlhCjkJiD04JJiIILKgmRGEIAhokQKIiCcYiICOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27N3O3S2/c1-2-3-4-5-8-19(24)22-20-21-18(15-27-20)16-9-11-17(12-10-16)28(25,26)23-13-6-7-14-23/h9-12,15H,2-8,13-14H2,1H3,(H,21,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
GSRHRIWAOLQNQU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
421.14938408

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
421.6

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

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

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.14938408

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  19  8
15  20  8
19  21  8
2  27  8
2  28  8
20  21  8
24  28  8
8  24  8
8  27  8

$$$$