60410896
  -OEChem-05092407552D

 53 55  0     0  0  0  0  0  0999 V2000
    2.9672    4.6374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -2.2903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    0.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    1.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -2.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3739    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684    5.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861    6.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751    6.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    7.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874    7.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -7.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342    3.2616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175    2.4689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500    1.7592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667    2.5519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0689    3.4817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856    4.2744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963   -0.1835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -0.9762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    1.1275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -0.8377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.6881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328    5.1539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695    6.2952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917    6.6339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284    7.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395    7.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.8412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -7.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -7.6881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -6.8412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
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  4 19  1  0  0  0  0
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  5 20  1  0  0  0  0
  5 29  1  0  0  0  0
  6  9  1  0  0  0  0
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  6 38  1  0  0  0  0
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  8  9  1  0  0  0  0
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  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
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 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
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 25 27  2  0  0  0  0
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 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
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 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60410896

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
491

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAzF3gayh5LIFAisAyVyVACC+KBhKjgIiL0+rJgNJrqk9RuEMCpk1hGqqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N2O3S2/c1-26-19-10-9-16(13-20(19)27-2)22-24-17(15-29-22)14-21(25)23-11-6-12-28-18-7-4-3-5-8-18/h3-5,7-10,13,15H,6,11-12,14H2,1-2H3,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
FXBOLRCISQVMFO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
428.12283498

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
428.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NCCCSC3=CC=CC=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NCCCSC3=CC=CC=C3)OC

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.12283498

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
12  16  8
14  17  8
14  18  8
17  19  8
18  21  8
19  20  8
2  15  8
2  16  8
20  21  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
7  12  8
7  15  8

$$$$