46948385
  -OEChem-05102410032D

 47 49  0     0  0  0  0  0  0999 V2000
    4.0142    5.7920    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    0.5868    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0033    6.0010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    2.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.5378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    2.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830    3.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040    0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    4.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776    3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020    4.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843    4.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5965    5.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623    2.6935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    1.9008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124    0.8674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144    0.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956   -0.3119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787    4.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    2.8633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8009    4.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.6910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.5380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -6.5380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -5.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  2  0  0  0  0
  6 25  1  0  0  0  0
  6 28  1  0  0  0  0
  7 26  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 37  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  2  0  0  0  0
 18 36  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 24 27  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46948385

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
664

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQBEAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHwYQAAAADA7B2C4yxoPABAiIAiVSUACCCABhJxAIiAAO7sgNJiLFs5uEMCpm1hnK6Uew0AMOAEAAIgAAQAAAgABEAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(3-chloro-4-fluoro-phenyl)methyl]-N-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(3-chloro-4-fluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-5-thiazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(3-chloro-4-fluorophenyl)methyl]-<I>N</I>-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-1,3-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
3-[(3-chloro-4-fluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-1,3-thiazole-5-carboxamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-chloro-4-fluoro-benzyl)-N-(3,4-dimethoxyphenyl)-2-keto-4-methyl-4-thiazoline-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18ClFN2O4S/c1-11-18(19(25)23-13-5-7-16(27-2)17(9-13)28-3)29-20(26)24(11)10-12-4-6-15(22)14(21)8-12/h4-9H,10H2,1-3H3,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
JLYWUZCDRYCNDC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
436.0659841

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18ClFN2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
436.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=O)N1CC2=CC(=C(C=C2)F)Cl)C(=O)NC3=CC(=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=O)N1CC2=CC(=C(C=C2)F)Cl)C(=O)NC3=CC(=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
93.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.0659841

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
11  12  8
13  17  8
13  18  8
17  20  8
18  21  8
19  22  8
19  24  8
2  12  8
2  14  8
20  23  8
21  23  8
22  25  8
24  27  8
25  26  8
26  27  8
8  11  8
8  14  8

$$$$