59768290
  -OEChem-04232416252D

 49 51  0     0  0  0  0  0  0999 V2000
   13.5297   -4.1648    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -1.9671    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667   -2.6252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5516   -3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448   -2.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5461   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9757   -1.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1339   -3.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9528   -4.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1284   -3.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9474   -4.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5352   -4.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.2616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.9519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.4770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9500   -3.8967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5948   -4.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.5593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1046   -0.6175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8817   -2.4758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5884   -5.2664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4928   -2.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995   -5.4357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    4.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    5.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 35  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  2  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59768290

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgYQAAAADA7F3iayh5LIFAisAyVyVACC+KBnLzgIiJW+rsgNZiKlszuUMCok1hGqqIeQ0LIOJAABAAAAQABIAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]thiazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-thiazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(4-chlorophenyl)methyl]-<I>N</I>-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-chlorobenzyl)-N-homoveratryl-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21ClN2O3S/c1-26-18-8-5-15(11-19(18)27-2)9-10-23-21(25)17-13-28-20(24-17)12-14-3-6-16(22)7-4-14/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
WIGBUIXBFSAARD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
416.0961414

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21ClN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
416.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CCNC(=O)C2=CSC(=N2)CC3=CC=C(C=C3)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)CCNC(=O)C2=CSC(=N2)CC3=CC=C(C=C3)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
88.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.0961414

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10  11  8
10  12  8
11  13  8
12  16  8
13  15  8
15  16  8
19  22  8
19  23  8
2  18  8
2  21  8
20  21  8
22  24  8
23  25  8
24  26  8
25  26  8
7  18  8
7  20  8

$$$$