60614081
  -OEChem-05221322402D

 57 59  0     1  0  0  0  0  0999 V2000
   11.5738   -2.5353    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648   -3.9365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9420    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6603   -2.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7429   -4.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -3.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497   -5.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -1.5497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -0.8594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -3.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -3.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.4671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.4671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -2.3344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -3.0246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.9051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.7520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -1.9790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8595   -3.2136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.4503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.1406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5833   -5.3102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4018   -5.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7161   -4.8058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    4.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    5.5949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.5949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  2  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  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 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  2  0  0  0  0
 23 50  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60614081

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
501

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQQAAAADSzF3gayh5PIFAisAyVyVACC+KBhKjgIiJW+rIgNZiKksTuUMCpk1hGqqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methylthiazol-2-yl)-1-piperidyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methyl-2-thiazolyl)-1-piperidinyl]propanamide

> <PUBCHEM_IUPAC_NAME>
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(4-methylthiazol-2-yl)piperidino]-N-veratryl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H29N3O3S/c1-14-13-28-21(23-14)17-7-9-24(10-8-17)15(2)20(25)22-12-16-5-6-18(26-3)19(11-16)27-4/h5-6,11,13,15,17H,7-10,12H2,1-4H3,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
OBKXHDVPQQOJIH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
403.192963

> <PUBCHEM_MOLECULAR_FORMULA>
C21H29N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
403.53826

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CSC(=N1)C2CCN(CC2)C(C)C(=O)NCC3=CC(=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CSC(=N1)C2CCN(CC2)C(C)C(=O)NCC3=CC(=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.192963

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  14  8
1  18  8
13  15  3
17  18  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
6  14  8
6  17  8

$$$$