55676195
  -OEChem-05112419262D

 53 55  0     0  0  0  0  0  0999 V2000
    5.4071   -2.2903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3292    1.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0796   -0.9762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010   -4.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
55676195

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
559

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAzF3gayh5LIFAisAyVyVACC+KBhKjgIiLW+rJgNZrqk9TuUMCpk1hGqqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N3O4S/c1-28-18-9-8-16(10-19(18)29-2)22-25-17(14-30-22)11-20(26)24-13-21(27)23-12-15-6-4-3-5-7-15/h3-10,14H,11-13H2,1-2H3,(H,23,27)(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
MZZQYJQAFOSZPV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
425.14092740

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
425.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NCC(=O)NCC3=CC=CC=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NCC(=O)NCC3=CC=CC=C3)OC

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.14092740

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  12  8
1  19  8
10  19  8
11  17  8
11  18  8
16  24  8
16  25  8
17  20  8
18  23  8
20  22  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8
7  10  8
7  12  8

$$$$