49790612
  -OEChem-05062403052D

 38 41  0     0  0  0  0  0  0999 V2000
    3.4782   -4.2214    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -0.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.7269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0804    4.2231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270    1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106    0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4376    2.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4161    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -3.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7698    3.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -2.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7268    3.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0590    4.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -4.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3306    0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -3.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -2.6193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -1.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8302    2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631    3.1448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -2.2137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3335    3.8129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -3.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2516    5.0187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -4.9958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  2  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  2  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49790612

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
447

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAAAAAAAAAAAAAAAAAASJAAAA8QAAAAAAAAEgB/gAAHgQQAAAADATl2ga8h9LIFEisArl31ACDiKA1KjBI2Lk8bNgMJv7stZuGOWjm5hHo6Ye82fKOgAACAAAIAAAAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-pyridyl)-N-(2-thienylmethyl)benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-pyridinyl)-N-(thiophen-2-ylmethyl)-7-benzofurancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-pyridin-3-yl-<I>N</I>-(thiophen-2-ylmethyl)-1-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_NAME>
3-pyridin-3-yl-N-(thiophen-2-ylmethyl)-1-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-pyridin-3-yl-N-(thiophen-2-ylmethyl)-1-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-pyridyl)-N-(2-thenyl)benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H14N2O2S/c22-19(21-11-14-5-3-9-24-14)16-7-1-6-15-17(12-23-18(15)16)13-4-2-8-20-10-13/h1-10,12H,11H2,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
NJGAECRLLFCITD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
334.07759887

> <PUBCHEM_MOLECULAR_FORMULA>
C19H14N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C(=C1)C(=O)NCC3=CC=CS3)OC=C2C4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C(=C1)C(=O)NCC3=CC=CS3)OC=C2C4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.07759887

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  18  8
1  24  8
10  15  8
12  17  8
12  19  8
13  15  8
17  21  8
18  20  8
2  11  8
2  7  8
20  22  8
21  23  8
22  24  8
5  19  8
5  23  8
6  10  8
6  7  8
6  8  8
7  9  8
8  11  8
9  13  8

$$$$