44039214
  -OEChem-04262411092D

 51 53  0     0  0  0  0  0  0999 V2000
    3.9170    1.2878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -1.3858    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751    7.4736    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    3.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -1.3858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482    3.8194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    0.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    4.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494    4.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    5.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562    5.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    6.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684    6.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -7.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    0.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -0.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.6636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.0936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    2.4435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    1.6508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    0.0668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316    3.7546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139    4.3359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505    5.4772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728    5.8158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    6.9571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -7.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -8.0936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -7.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -7.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -8.0936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -7.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 29  1  0  0  0  0
  4 17  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  2  0  0  0  0
  7 24  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 37  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 41  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  2  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 20 36  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 29  2  0  0  0  0
 27 44  1  0  0  0  0
 28 29  1  0  0  0  0
 28 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44039214

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
583

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQBgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwQQAAAADAyF3gqz15LIFAisAyVydACC+KllKjkJiBUWbMiMJzLkvZuEMSht1Rfo6ae66ByOAAABCAAAAAAAAAIQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[[2-(4-fluoroanilino)-2-oxo-ethyl]sulfanylmethyl]thiazol-2-yl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[[[2-(4-fluoroanilino)-2-oxoethyl]thio]methyl]-2-thiazolyl]-3,5-dimethoxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[[2-[(4-fluorophenyl)amino]-2-oxidanylidene-ethyl]sulfanylmethyl]-1,3-thiazol-2-yl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[[[2-(4-fluoroanilino)-2-keto-ethyl]thio]methyl]thiazol-2-yl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20FN3O4S2/c1-28-17-7-13(8-18(9-17)29-2)20(27)25-21-24-16(11-31-21)10-30-12-19(26)23-15-5-3-14(22)4-6-15/h3-9,11H,10,12H2,1-2H3,(H,23,26)(H,24,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
YVWBKGVXISOTEP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
461.08792664

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20FN3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
461.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)CSCC(=O)NC3=CC=C(C=C3)F)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)CSCC(=O)NC3=CC=C(C=C3)F)OC

> <PUBCHEM_CACTVS_TPSA>
143

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.08792664

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  14  8
11  15  8
12  22  8
14  18  8
15  17  8
17  20  8
18  20  8
2  19  8
2  22  8
23  25  8
23  26  8
25  27  8
26  28  8
27  29  8
28  29  8
9  12  8
9  19  8

$$$$