1811797
  -OEChem-04182418152D

 49 51  0     0  0  0  0  0  0999 V2000
    3.0000    4.0838    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.4550    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    4.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -3.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.0838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -0.5039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -2.2640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    5.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    5.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621   -4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688   -3.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499   -5.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -3.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190    5.1347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    5.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246    5.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    5.1347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064    6.7516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    7.2393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648    7.2393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936    6.7516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    2.8938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.8938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.2738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.2738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481   -4.5534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314   -5.3461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828   -4.3333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995   -3.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639   -6.0558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806   -5.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -0.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -6.3705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910   -7.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095   -6.8749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -2.1992    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 23  1  0  0  0  0
  2 24  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 19  1  0  0  0  0
  7 24  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 49  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  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 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  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 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 25  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 26  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1811797

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
565

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAAABwAAAHgQQQAAADAjF3gSzkZLIEAqsAyVydHDC8LlhCjkJiD04JJiIILKgmRGEIAhokQKIiCcYgIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23N3O3S2/c1-2-3-6-17(22)20-18-19-16(13-25-18)14-7-9-15(10-8-14)26(23,24)21-11-4-5-12-21/h7-10,13H,2-6,11-12H2,1H3,(H,19,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
BYZVOEPHDKKTMB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
393.11808395

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
393.5

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

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

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.11808395

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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
19  23  8
2  23  8
2  24  8
7  19  8
7  24  8

$$$$