49778595
  -OEChem-05122401572D

 36 37  0     0  0  0  0  0  0999 V2000
    2.0000   -2.6085    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
    2.8660   -3.1085    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
    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
    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
    2.3291   -4.4185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4185    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 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 13  2  0  0  0  0
  5 21  1  0  0  0  0
  5 36  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49778595

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
335

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgYQCAAADArl3iawgZLIFgisAyVyVASC8KBnDzgIiJWYJsgLcCKhkzGXIAhghgC7iIcQgAAOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2-chlorophenyl)methyl]-2-(2-hydroxyethoxymethyl)thiazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2-chlorophenyl)methyl]-2-(2-hydroxyethoxymethyl)-4-thiazolecarboxamide

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15ClN2O3S/c15-11-4-2-1-3-10(11)7-16-14(19)12-9-21-13(17-12)8-20-6-5-18/h1-4,9,18H,5-8H2,(H,16,19)

> <PUBCHEM_IUPAC_INCHIKEY>
JNDFGLRIAGXPGM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
326.0491912

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15ClN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
326.8

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

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

> <PUBCHEM_CACTVS_TPSA>
99.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.0491912

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  16  8
14  18  8
15  19  8
18  20  8
19  20  8
2  12  8
2  16  8
7  10  8
7  12  8
9  14  8
9  15  8

$$$$