57470777
  -OEChem-05072416452D

 43 45  0     0  0  0  0  0  0999 V2000
    4.4936   -4.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845   -3.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154   -4.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -2.2914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.8988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556   -2.6956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.3282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.2543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -3.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632   -5.4776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 25  1  0  0  0  0
  2 13  2  0  0  0  0
  3 23  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 23  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 29  1  0  0  0  0
 11 21  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 14 20  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57470777

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
482

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgAQAAAADAThmAYyBILABECIAqlSkACCCAAkIAAIiIEODMgMJjKEtRuGOSjkxhGIqYe8yPCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N4-[[2-(2-furyl)phenyl]methyl]-2-methyl-terephthalamide

> <PUBCHEM_IUPAC_CAS_NAME>
N4-[[2-(2-furanyl)phenyl]methyl]-2-methylbenzene-1,4-dicarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-<I>N</I>-[[2-(furan-2-yl)phenyl]methyl]-2-methylbenzene-1,4-dicarboxamide

> <PUBCHEM_IUPAC_NAME>
4-N-[[2-(furan-2-yl)phenyl]methyl]-2-methylbenzene-1,4-dicarboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N4-[[2-(furan-2-yl)phenyl]methyl]-2-methyl-benzene-1,4-dicarboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N'-[2-(2-furyl)benzyl]-2-methyl-terephthalamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N2O3/c1-13-11-14(8-9-16(13)19(21)23)20(24)22-12-15-5-2-3-6-17(15)18-7-4-10-25-18/h2-11H,12H2,1H3,(H2,21,23)(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
XUNYXQWVIBDRBQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
334.13174244

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)C(=O)NCC2=CC=CC=C2C3=CC=CO3)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)C(=O)NCC2=CC=CC=C2C3=CC=CO3)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
85.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.13174244

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  11  8
1  25  8
10  18  8
11  21  8
12  15  8
12  16  8
14  20  8
16  19  8
17  19  8
18  20  8
21  24  8
24  25  8
6  10  8
6  8  8
8  14  8
9  15  8
9  17  8

$$$$