70789801
  -OEChem-04232423052D

 52 54  0     0  0  0  0  0  0999 V2000
    3.0000    3.6271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.9118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -3.7389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -2.7208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -0.9607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    5.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    5.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    6.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    6.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688   -4.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621   -5.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2634   -4.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -3.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499   -6.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8511   -5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -0.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190    4.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    5.4670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246    5.4670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    4.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064    6.2948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    6.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648    6.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936    6.2948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522   -4.5082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    2.4371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.4371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481   -5.0102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314   -5.8029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8206   -4.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925   -3.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.8171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.8171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483   -6.5303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143   -6.6675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515   -5.8015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496   -5.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2156   -5.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527   -4.7834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -2.6560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -0.7691    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 22  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 26  1  0  0  0  0
  7 51  1  0  0  0  0
  8 23  1  0  0  0  0
  8 26  2  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 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 36  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  0  0  0  0
 16 21  2  0  0  0  0
 16 38  1  0  0  0  0
 17 24  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 25  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 23 27  2  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  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
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70789801

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
590

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAAABwAAAHgQQQAAADQjF3gSzkZLIEAqsAyVydHDC8LlhCjkJiD04JJiIILKgmRGEIAhokQKIiCcQgIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25N3O3S2/c1-3-14(4-2)18(23)21-19-20-17(13-26-19)15-7-9-16(10-8-15)27(24,25)22-11-5-6-12-22/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,20,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
DBVJKVQIRNAXNR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
407.13373402

> <PUBCHEM_MOLECULAR_FORMULA>
C19H25N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
407.6

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CC)C(=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  15  8
13  16  8
15  20  8
16  21  8
19  20  8
19  21  8
2  26  8
2  27  8
23  27  8
8  23  8
8  26  8

$$$$