56018084
  -OEChem-05102406342D

 55 59  0     0  0  0  0  0  0999 V2000
   13.7564    0.4957    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3302   -3.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    4.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.3323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    1.4662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3551   -0.3133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9938   -1.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    2.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    2.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7369   -2.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0983   -0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   -2.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3356   -3.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    3.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    4.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    3.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    0.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7151   -2.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9643   -0.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6665   -4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445    2.5443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542    2.9428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5613   -2.2248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    3.7352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    4.5923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    3.7352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.7953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8440   -3.0447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3215   -2.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5861   -1.8318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719    2.0032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5307   -0.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2058   -3.7834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2517   -4.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1273   -4.6131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 25  2  0  0  0  0
  5 27  2  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  6 43  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 47  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 25  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  2  0  0  0  0
 14 23  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 16 30  2  0  0  0  0
 17 32  1  0  0  0  0
 18 31  2  0  0  0  0
 19 22  2  0  0  0  0
 19 27  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 48  1  0  0  0  0
 30 33  1  0  0  0  0
 30 49  1  0  0  0  0
 31 34  1  0  0  0  0
 31 50  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 33 34  2  0  0  0  0
 33 54  1  0  0  0  0
 34 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56018084

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
731

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWJEgAAwYAAAAAAAAEgB/gAAHgQQAAAADAyF3gCz19LIFEisA6VydAKC+KllKjkJiDX2bNiOJrrkvb+HOSju1RPY6ae836LuCAAAAAAIAAAQAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[2-[[4-(2,5-dimethyl-3-furyl)thiazol-2-yl]amino]-2-oxo-ethyl]phenyl]benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[2-[[4-(2,5-dimethyl-3-furanyl)-2-thiazolyl]amino]-2-oxoethyl]phenyl]-2-benzofurancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[2-[[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[2-[[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[2-[[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]amino]-2-oxidanylidene-ethyl]phenyl]-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[2-[[4-(2,5-dimethyl-3-furyl)thiazol-2-yl]amino]-2-keto-ethyl]phenyl]coumarilamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H21N3O4S/c1-15-11-20(16(2)32-15)21-14-34-26(28-21)29-24(30)12-17-7-9-19(10-8-17)27-25(31)23-13-18-5-3-4-6-22(18)33-23/h3-11,13-14H,12H2,1-2H3,(H,27,31)(H,28,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
WYNJVJMBWLTNOM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
471.12527733

> <PUBCHEM_MOLECULAR_FORMULA>
C26H21N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
471.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(O1)C)C2=CSC(=N2)NC(=O)CC3=CC=C(C=C3)NC(=O)C4=CC5=CC=CC=C5O4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(O1)C)C2=CSC(=N2)NC(=O)CC3=CC=C(C=C3)NC(=O)C4=CC5=CC=CC=C5O4

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
471.12527733

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
1  26  8
1  29  8
10  20  8
10  21  8
13  29  8
14  23  8
14  24  8
15  17  8
16  18  8
16  22  8
16  30  8
18  31  8
19  22  8
2  12  8
2  17  8
20  23  8
21  24  8
3  18  8
3  19  8
30  33  8
31  34  8
33  34  8
8  13  8
8  26  8
9  12  8
9  15  8

$$$$