55658615
  -OEChem-05092408132D

 64 66  0     0  0  0  0  0  0999 V2000
    5.4071   -3.1516    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116   -0.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    4.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -7.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494    3.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    0.3310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751    5.7078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -3.1516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    1.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    1.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482    2.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1372    2.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562    3.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170   -0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684    4.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103   -1.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874    6.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -2.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941    7.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -2.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063    8.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -8.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.1798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872    0.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3321    1.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342    2.4003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175    1.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6512    1.9160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5679    2.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5982    3.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534    3.1172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702    3.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869    4.4312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    0.2662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963   -1.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -1.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917    5.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    6.8635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567    6.0708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081    7.0837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0248    7.8764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -1.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    8.6038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    8.7410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047    7.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.5494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -6.7763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -8.7763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -8.5494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -7.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 28  1  0  0  0  0
  4 31  1  0  0  0  0
  5 30  1  0  0  0  0
  5 32  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 44  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 47  1  0  0  0  0
  9 20  1  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  2  0  0  0  0
 21 24  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 25  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 56  1  0  0  0  0
 27 29  2  0  0  0  0
 27 57  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55658615

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
603

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQQAAAADCzF3gayh5PIFAisAyVyVACC+KBhKjgIiLW+rJgNZrqk9TuUMCpk1hGqqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[1-[2-oxo-2-(propylamino)ethyl]-4-piperidyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-N-[1-[2-oxo-2-(propylamino)ethyl]-4-piperidinyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-<I>N</I>-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[1-[2-oxidanylidene-2-(propylamino)ethyl]piperidin-4-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[1-[2-keto-2-(propylamino)ethyl]-4-piperidyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32N4O4S/c1-4-9-24-22(29)14-27-10-7-17(8-11-27)25-21(28)13-18-15-32-23(26-18)16-5-6-19(30-2)20(12-16)31-3/h5-6,12,15,17H,4,7-11,13-14H2,1-3H3,(H,24,29)(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
YSKBXWBXZYAION-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
460.21442669

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
460.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNC(=O)CN1CCC(CC1)NC(=O)CC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCNC(=O)CN1CCC(CC1)NC(=O)CC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.21442669

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
1  22  8
1  23  8
20  22  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
9  20  8
9  23  8

$$$$