60568560
  -OEChem-05241316082D

 60 62  0     1  0  0  0  0  0999 V2000
    5.4071   -1.0245    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    0.6310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427    4.2852    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.9170    1.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -1.0245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    3.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440    5.3033    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1372    4.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    5.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562    6.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9617    6.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    2.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8224    3.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6495    2.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5385    5.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    0.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -0.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7962    5.8697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940    3.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7388    4.2398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409    5.4409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242    4.6482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5134    6.3841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853    6.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0049    6.6263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601    6.1578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    2.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    2.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746    4.3448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    4.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703    3.2120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    2.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2159    2.7128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9017    3.5313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6033    4.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    5.4726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737    6.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336    1.7139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    0.4281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -6.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -5.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 18  2  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 27  1  0  0  0  0
  4 29  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 50  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  2  0  0  0  0
 24 53  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 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
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60568560

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
547

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQQAAAADYzF3gayh5PIFAisAyVyVACC+KBnKjgIiLW+rNgNZqKksTuUMCpkxhGqqIew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dimethoxyphenyl)-N-[2-methyl-2-(3-methyl-1-piperidyl)propyl]thiazole-4-carboxamide

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

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dimethoxyphenyl)-N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,4-dimethoxyphenyl)-N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dimethoxyphenyl)-N-[2-methyl-2-(3-methylpiperidino)propyl]thiazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H31N3O3S/c1-15-7-6-10-25(12-15)22(2,3)14-23-20(26)17-13-29-21(24-17)16-8-9-18(27-4)19(11-16)28-5/h8-9,11,13,15H,6-7,10,12,14H2,1-5H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
IJSWOBJOMNEGSY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
417.208613

> <PUBCHEM_MOLECULAR_FORMULA>
C22H31N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
417.56484

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCN(C1)C(C)(C)CNC(=O)C2=CSC(=N2)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCCN(C1)C(C)(C)CNC(=O)C2=CSC(=N2)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.208613

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  20  8
1  21  8
19  20  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
7  19  8
7  21  8
9  17  3

$$$$