51578765
  -OEChem-04232409302D

 52 53  0     1  0  0  0  0  0999 V2000
    5.4071   -1.7813    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9116    0.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -6.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    1.7014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    4.3375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -1.7813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -3.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -4.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7126    1.6366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531    5.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    4.7005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    0.3255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -0.4672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953    2.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    2.7842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657    3.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2845    6.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -0.3286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.5590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4631   -4.5590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.4060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -7.4060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -7.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -6.3321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
51578765

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
494

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQAAAADCzF3gayh5LIFAisAyVyVACC+KBhKjgIiLW+rJgNZrqk9TuUMCpk1hGqqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25N3O4S/c1-5-8-20-18(24)12(2)21-17(23)10-14-11-27-19(22-14)13-6-7-15(25-3)16(9-13)26-4/h6-7,9,11-12H,5,8,10H2,1-4H3,(H,20,24)(H,21,23)/t12-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UNNTZLWUVQHLLX-LBPRGKRZSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
391.15657746

> <PUBCHEM_MOLECULAR_FORMULA>
C19H25N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
391.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCNC(=O)[C@H](C)NC(=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>
1

> <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  20  8
16  20  8
18  21  8
18  22  8
21  23  8
22  25  8
23  24  8
24  25  8
9  6  6
8  16  8
8  17  8

$$$$