16257621
  -OEChem-05112417562D

 43 45  0     1  0  0  0  0  0999 V2000
    2.8660   -1.1456    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8497   -0.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.7436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.8776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7619   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497   -1.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8007   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8007   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719   -1.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    0.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    0.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.5485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249   -2.9197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719   -3.1466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988   -2.2997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.1236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419   -1.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.3636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6581   -2.2763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    2.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    3.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    2.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3023   -1.7420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3023   -0.0132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 17  2  0  0  0  0
 12 20  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 22  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 23  2  0  0  0  0
 20 39  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16257621

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
448

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAEgB/AAAHgIQAAAADC7hmCYyBsPABECIAqlSkAKCCAAkJUAIiIHOD8hOZjuFtz+XOSjm1hGYqYeY3+P+gAAAIAAICAAAAABAABAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-chloro-N-[2-(dimethylamino)-2-(2-furyl)ethyl]-3-methyl-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
7-chloro-N-[2-(dimethylamino)-2-(2-furanyl)ethyl]-3-methyl-2-benzofurancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-chloro-<I>N</I>-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
7-chloro-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-chloranyl-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-chloro-N-[2-(dimethylamino)-2-(2-furyl)ethyl]-3-methyl-coumarilamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19ClN2O3/c1-11-12-6-4-7-13(19)17(12)24-16(11)18(22)20-10-14(21(2)3)15-8-5-9-23-15/h4-9,14H,10H2,1-3H3,(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
JMOGGVIWCLTQHU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
346.1084202

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19ClN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
346.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(OC2=C1C=CC=C2Cl)C(=O)NCC(C3=CC=CO3)N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(OC2=C1C=CC=C2Cl)C(=O)NCC(C3=CC=CO3)N(C)C

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.1084202

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  11  8
11  12  8
12  17  8
12  20  8
16  19  8
17  22  8
19  21  8
2  21  8
2  9  8
20  23  8
22  24  8
23  24  8
3  10  8
3  17  8
7  8  3
9  16  8

$$$$