8713252
  -OEChem-04232407562D

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    5.3457    1.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    2.5626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232   -0.9200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1701    3.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1662   -3.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982   -3.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322    0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -4.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8982   -4.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    4.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    5.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    6.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    5.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341   -4.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982   -6.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304    1.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137    0.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841    3.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008    3.9222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    2.4978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292   -2.6978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352   -2.6978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966    0.5327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352   -4.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    3.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    5.2636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7441   -3.4708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972   -3.6978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241   -4.5447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4352   -6.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2082   -5.4708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 25  1  0  0  0  0
  3 18  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
8713252

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
445

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAzF3gayh5LIFAisAyVyVACC+KBhKjgIiLU+rJgNJrqk9RuEMCpk1hGqqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_NAME>
N-benzyl-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-(phenylmethyl)ethanamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N2O3S/c1-24-17-9-8-15(10-18(17)25-2)20-22-16(13-26-20)11-19(23)21-12-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3,(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
NNMKWFMUZYQDBU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
368.11946368

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
368.5

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

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

> <PUBCHEM_CACTVS_TPSA>
88.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.11946368

> <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  11  8
1  16  8
13  20  8
13  21  8
14  17  8
15  19  8
17  18  8
18  19  8
20  22  8
21  23  8
22  24  8
23  24  8
6  11  8
6  8  8
8  16  8
9  14  8
9  15  8

$$$$