4501383
  -OEChem-05132420442D

 49 51  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
    3.8660    2.1271    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
    3.0000    0.6271    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
    2.1340    1.1271    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
    4.2688   -4.4434    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
    2.8676   -5.4614    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
    3.5000   -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
    4.4030    2.4371    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    0.8171    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
    3.6099   -5.9233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828   -4.7900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995   -3.9974    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
    2.8028   -4.8448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510   -5.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324   -6.0780    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 25  1  0  0  0  0
  2 26  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 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 48  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  2  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 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 39  1  0  0  0  0
 20 24  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 26  2  0  0  0  0
 22 42  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
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4501383

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
577

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAAABwAAAHgQQQAAADQjF3gSzkZLIEAqsAyVydHDC8LlhCjkJiD04JJiIILKgmRGEIAhokQKIiCcQgIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23N3O3S2/c1-13(2)11-17(22)20-18-19-16(12-25-18)14-5-7-15(8-6-14)26(23,24)21-9-3-4-10-21/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,19,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
QSVJYNDULURKEV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
393.11808395

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
393.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(=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  17  8
15  18  8
16  17  8
16  18  8
2  25  8
2  26  8
21  26  8
8  21  8
8  25  8

$$$$