56118052
  -OEChem-04262400482D

 57 59  0     0  0  0  0  0  0999 V2000
    5.4071   -3.1516    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -7.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941    7.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116   -0.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537    1.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    2.9672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    0.3310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -3.1516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103   -1.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    3.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -2.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    4.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    1.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170   -0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482    2.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -2.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684    4.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861    5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751    5.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    6.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874    6.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -8.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063    8.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963   -1.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -1.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531    4.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    3.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500    0.8979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667    1.6906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715    3.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    0.2662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -1.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328    4.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695    5.4339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.5494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917    5.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284    6.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -6.7763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -8.7763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -8.5494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -7.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    8.6038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    8.7410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047    7.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  2 30  1  0  0  0  0
  3 25  1  0  0  0  0
  3 31  1  0  0  0  0
  4 29  1  0  0  0  0
  4 32  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 39  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 40  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 20  2  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 13 21  1  0  0  0  0
 14 23  2  0  0  0  0
 14 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 19 22  1  0  0  0  0
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 21 26  2  0  0  0  0
 21 43  1  0  0  0  0
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 23 44  1  0  0  0  0
 24 28  2  0  0  0  0
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 25 26  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56118052

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
602

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAzF3gayh5LIFAisAyVyVACC+KBhKjgIiLW+rJgNZrqk9TuUMCpk1hGqqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25N3O5S/c1-29-18-7-4-15(5-8-18)12-24-22(28)13-25-21(27)11-17-14-32-23(26-17)16-6-9-19(30-2)20(10-16)31-3/h4-10,14H,11-13H2,1-3H3,(H,24,28)(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
UDWOMSZLFJZZKL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
455.15149208

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
455.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)CNC(=O)CNC(=O)CC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)CNC(=O)CNC(=O)CC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
455.15149208

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  15  8
1  20  8
12  20  8
13  19  8
13  21  8
14  23  8
14  24  8
19  22  8
21  26  8
22  25  8
23  27  8
24  28  8
25  26  8
27  29  8
28  29  8
9  12  8
9  15  8

$$$$