49795684
  -OEChem-05092412382D

 36 37  0     0  0  0  0  0  0999 V2000
    2.0000   -4.6085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.7279    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    2.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7560    4.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    1.3860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    2.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    3.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3493    3.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.0259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.7161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9968    3.1260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3519    2.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.7985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3980    4.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7532    3.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5066   -0.6217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3061    3.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9509    3.4801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3726    4.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5 14  2  0  0  0  0
  6 22  1  0  0  0  0
  6 36  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 15 20  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795684

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
355

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABGAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgYQCAAADArl3iawgZLIFgisAyVyVASC8KBnDzgAiJWYJsgLcCKhkzGXIAhghgC7iIcQgAAOAAAAIACAAAAAAABAAQAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(3,5-dichlorophenyl)methyl]-2-(2-hydroxyethoxymethyl)thiazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(3,5-dichlorophenyl)methyl]-2-(2-hydroxyethoxymethyl)-4-thiazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(3,5-dichlorophenyl)methyl]-2-(2-hydroxyethoxymethyl)-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(3,5-dichlorophenyl)methyl]-2-(2-hydroxyethoxymethyl)-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[3,5-bis(chloranyl)phenyl]methyl]-2-(2-hydroxyethyloxymethyl)-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3,5-dichlorobenzyl)-2-(2-hydroxyethoxymethyl)thiazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14Cl2N2O3S/c15-10-3-9(4-11(16)5-10)6-17-14(20)12-8-22-13(18-12)7-21-2-1-19/h3-5,8,19H,1-2,6-7H2,(H,17,20)

> <PUBCHEM_IUPAC_INCHIKEY>
XBBFABDVYRUNBH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
360.0102189

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14Cl2N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
361.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C=C1Cl)Cl)CNC(=O)C2=CSC(=N2)COCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C=C1Cl)Cl)CNC(=O)C2=CSC(=N2)COCCO

> <PUBCHEM_CACTVS_TPSA>
99.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.0102189

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  15  8
10  16  8
11  17  8
15  20  8
16  19  8
19  21  8
20  21  8
3  13  8
3  17  8
8  11  8
8  13  8

$$$$