66990339
  -OEChem-05072405302D

 42 44  0     0  0  0  0  0  0999 V2000
    7.1391    4.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    4.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    5.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    5.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -5.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -5.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315    3.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657    5.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946    5.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  4 13  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 18  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66990339

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
397

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgAQAAAADAThmAYyBILABECIAqlSkACCCAAkIAAIiIEODMgMJjKEtRuGOSjkxhGIqYeY2fKOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[3-(2-furyl)phenyl]methyl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[3-(2-furanyl)phenyl]methyl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[3-(furan-2-yl)phenyl]methyl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[[3-(furan-2-yl)phenyl]methyl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[3-(furan-2-yl)phenyl]methyl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(2-furyl)benzyl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19NO2/c1-14-8-9-18(11-15(14)2)20(22)21-13-16-5-3-6-17(12-16)19-7-4-10-23-19/h3-12H,13H2,1-2H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
JKSXCXWONQLCPC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
305.141578849

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
305.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C(=O)NCC2=CC(=CC=C2)C3=CC=CO3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C(=O)NCC2=CC(=CC=C2)C3=CC=CO3)C

> <PUBCHEM_CACTVS_TPSA>
42.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.141578849

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  17  8
1  23  8
13  18  8
14  15  8
16  18  8
17  21  8
21  22  8
22  23  8
4  10  8
4  13  8
6  11  8
6  14  8
7  11  8
7  8  8
8  15  8
9  10  8
9  16  8

$$$$