60385947
  -OEChem-05092409242D

 53 54  0     0  0  0  0  0  0999 V2000
    5.4071   -1.3768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    1.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    4.7420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    2.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -1.3768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494    4.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    6.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562    5.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342    4.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175    3.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500    2.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667    3.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531    5.8977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    5.1050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062    4.2280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1510    4.6965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    2.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403    6.2124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    7.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    6.7167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226    5.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2084    6.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898    6.0122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    0.7300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -0.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    0.0759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.0015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -7.0015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -5.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3 22  1  0  0  0  0
  3 25  1  0  0  0  0
  4 23  1  0  0  0  0
  4 26  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  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 35  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  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 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  2  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  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
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60385947

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
423

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQAAAADAzF3gayh5PIFAisAyVyVACC+KBhKjgIiLU+rJgNZrqk9RuUMCpk1hGqqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(diethylamino)ethyl]-2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(diethylamino)ethyl]-2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]acetamide

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(diethylamino)ethyl]-2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H27N3O3S/c1-5-22(6-2)10-9-20-18(23)12-15-13-26-19(21-15)14-7-8-16(24-3)17(11-14)25-4/h7-8,11,13H,5-6,9-10,12H2,1-4H3,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
PXBWLPUFECLYNQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
377.17731291

> <PUBCHEM_MOLECULAR_FORMULA>
C19H27N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
377.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)CCNC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)CCNC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.17731291

> <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>
1  17  8
1  19  8
16  19  8
18  20  8
18  21  8
20  22  8
21  24  8
22  23  8
23  24  8
7  16  8
7  17  8

$$$$