70680668
  -OEChem-05132416182D

 50 53  0     0  0  0  0  0  0999 V2000
    3.0000    3.5352    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.0036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -3.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -2.8126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -1.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688   -4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598   -5.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2688   -4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688   -6.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5778   -5.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    5.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    5.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    6.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    6.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -3.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565   -4.6322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934   -5.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498   -6.0232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8753   -4.4063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040   -3.9186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540   -6.5348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1837   -6.5348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8878   -6.0232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1443   -5.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190    4.5861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    5.3752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246    5.3752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    4.5861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064    6.2030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    6.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648    6.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936    6.2030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -2.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    2.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -0.8610    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  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2 22  1  0  0  0  0
  2 27  1  0  0  0  0
  3 18  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 45  1  0  0  0  0
  8 22  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 46  1  0  0  0  0
 21 25  2  0  0  0  0
 21 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70680668

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
617

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAeLEAAAwAAAAAAAAAAABwAAAHgQQQAAADQjF3gSxkZLIEAqsAyVydHDC8LlhCjkJiD04JJiIILKgmRGEIAhokQKIiCcYiIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23N3O3S2/c23-18(15-5-1-2-6-15)21-19-20-17(13-26-19)14-7-9-16(10-8-14)27(24,25)22-11-3-4-12-22/h7-10,13,15H,1-6,11-12H2,(H,20,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
VHGCKCZIIOLJGD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
405.11808395

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
405.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C1)C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)S(=O)(=O)N4CCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(C1)C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)S(=O)(=O)N4CCCC4

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.11808395

> <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>
19  20  8
19  21  8
2  22  8
2  27  8
20  24  8
21  25  8
23  24  8
23  25  8
26  27  8
8  22  8
8  26  8

$$$$