1497797
  -OEChem-06191308402D

 45 47  0     0  0  0  0  0  0999 V2000
    2.0000    6.8600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7132    0.1788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132   -5.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    3.7285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    2.7104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042   -0.7722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254    0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    1.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7132    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132   -1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132   -2.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0223   -0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472   -2.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793   -2.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    3.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132   -4.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472   -3.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793   -3.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    4.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793   -5.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    6.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    5.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    6.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793   -6.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6114    1.3345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948    0.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462    1.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629    2.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278    2.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6119   -0.9638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103   -2.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162   -2.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103   -4.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162   -4.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    5.4113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    3.7620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6898   -5.9677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913   -5.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    6.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    5.0726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593   -6.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793   -7.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
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 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
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 14 34  1  0  0  0  0
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 18 36  1  0  0  0  0
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 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  2  0  0  0  0
 21 38  1  0  0  0  0
 22 26  1  0  0  0  0
 22 39  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 25  1  0  0  0  0
 24 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1497797

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
438

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgYQAAAADA7l3iayh5LIFAisAyVyVACC+KBlLzgIiLU+LtgMJrKl9xuGOSjk1hGoqYeY2IOOJAAAAAAAAABIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-chloro-N-[2-[4-(4-ethoxyphenyl)thiazol-2-yl]ethyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-chloro-N-[2-[4-(4-ethoxyphenyl)-2-thiazolyl]ethyl]benzamide

> <PUBCHEM_IUPAC_NAME>
4-chloro-N-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chloranyl-N-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chloro-N-[2-(4-p-phenetylthiazol-2-yl)ethyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19ClN2O2S/c1-2-25-17-9-5-14(6-10-17)18-13-26-19(23-18)11-12-22-20(24)15-3-7-16(21)8-4-15/h3-10,13H,2,11-12H2,1H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
LKSGWFIVNNZFEJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
386.085577

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19ClN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
386.89506

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)C2=CSC(=N2)CCNC(=O)C3=CC=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)C2=CSC(=N2)CCNC(=O)C3=CC=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
79.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.085577

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
11  14  8
13  17  8
14  18  8
16  17  8
16  18  8
19  20  8
19  21  8
2  12  8
2  9  8
20  23  8
21  24  8
23  25  8
24  25  8
6  10  8
6  9  8

$$$$