55954335
  -OEChem-05142405082D

 52 53  0     0  0  0  0  0  0999 V2000
    5.4071   -2.2380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9672    4.6897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -2.2380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5103   -0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -4.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7175    2.5212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500    1.8114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667    2.6041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879    5.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046    6.0492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963   -0.1313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -0.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    6.7590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7126    1.1798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505    4.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -0.7854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7592    7.0736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    7.8922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264    7.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.0158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4631   -5.0158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.8628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -7.8628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
55954335

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
480

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQAAAADAzF3gayh5LIFAisAyVyVACC+KBhKjgIiLU+rJgNJrqk9RuEMCpk1hGqqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]amino]-N-propyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-1-oxoethyl]amino]-N-propylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-<I>N</I>-propylpropanamide

> <PUBCHEM_IUPAC_NAME>
3-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-propylpropanamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]amino]-N-propyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25N3O4S/c1-4-8-20-17(23)7-9-21-18(24)11-14-12-27-19(22-14)13-5-6-15(25-2)16(10-13)26-3/h5-6,10,12H,4,7-9,11H2,1-3H3,(H,20,23)(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
PNKJPQBLPUOABY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
391.15657746

> <PUBCHEM_MOLECULAR_FORMULA>
C19H25N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
391.5

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

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

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.15657746

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  18  8
1  19  8
15  19  8
17  21  8
17  22  8
21  23  8
22  25  8
23  24  8
24  25  8
8  15  8
8  18  8

$$$$