60477737
  -OEChem-05062422042D

 56 59  0     1  0  0  0  0  0999 V2000
    3.8080    6.4646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8412   -1.3768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    1.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -4.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -5.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    2.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232   -1.3768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    3.0194    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5823    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    3.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    4.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7524    2.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    4.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    2.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -1.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    5.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1537    3.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -2.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -3.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982   -3.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -4.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982   -6.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345    2.5178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    2.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304    0.7300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137   -0.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    4.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    3.1575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2069    4.5391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    1.7485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    4.4681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8180    4.7084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114    1.9179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    5.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7703    3.3978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966    0.0759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352   -4.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -3.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972   -4.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241   -5.0015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5882   -7.0015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352   -6.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2082   -5.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 22  1  0  0  0  0
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  4 32  1  0  0  0  0
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  5 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 35  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
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 13 38  1  0  0  0  0
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 18 23  2  0  0  0  0
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 26 47  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60477737

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
620

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHgYQAAAADC7F3iayh5LIFAisAyVyVACC+KBhLzgIiLU+rpgNJrql9xuEMCpk1hGqqAew0NIOIAABIAAAQABAAAJAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H23ClN2O3S/c1-31-22-12-11-19(14-23(22)32-2)26-28-21(16-33-26)15-24(30)29-25(17-7-4-3-5-8-17)18-9-6-10-20(27)13-18/h3-14,16,25H,15H2,1-2H3,(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
BBYGCLZGWFICNI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
478.1117915

> <PUBCHEM_MOLECULAR_FORMULA>
C26H23ClN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
479.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NC(C3=CC=CC=C3)C4=CC(=CC=C4)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NC(C3=CC=CC=C3)C4=CC(=CC=C4)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
88.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.1117915

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  15  8
10  16  8
13  18  8
14  19  8
15  20  8
16  21  8
17  26  8
18  23  8
19  23  8
2  22  8
2  26  8
20  24  8
21  24  8
25  27  8
25  28  8
27  29  8
28  31  8
29  30  8
30  31  8
8  6  3
7  17  8
7  22  8
9  13  8
9  14  8

$$$$