24747801
  -OEChem-04262407502D

 56 60  0     0  0  0  0  0  0999 V2000
    2.0000   -0.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -3.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8600   -2.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    3.5232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -2.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600   -2.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -1.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600   -3.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600   -2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600   -3.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600   -2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600   -2.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8977   -0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2083    0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5405    1.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868    0.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8512    2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4975    1.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8297    2.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3600   -3.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.0923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.4021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.0097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.0097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.5673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.7947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0500   -4.3876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0500   -1.5817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6700   -4.3876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6700   -1.5817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    1.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6009    0.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4371    2.8279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    1.9562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8230   -4.1607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6700   -4.3876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8969   -3.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7263    3.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7470    3.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 24  1  0  0  0  0
  3 32  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 31  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
  6  9  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 10  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 42  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 25  3  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 31  2  0  0  0  0
 29 50  1  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24747801

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
665

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAA8YMEAAAAAAEgB9AAAHgAQAAAADAzhmAYyxsNABEDIEqRSQAiCCAAlIgAIiAEObMgOJjLEtZuHOSjk0BHY6Ye8/f/eqEAAQAAIAABQgACAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-[2-(4-methoxyphenyl)-5-morpholino-benzofuran-3-yl]ethynyl]aniline

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-[2-(4-methoxyphenyl)-5-(4-morpholinyl)-3-benzofuranyl]ethynyl]aniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-[2-(4-methoxyphenyl)-5-morpholin-4-yl-1-benzofuran-3-yl]ethynyl]aniline

> <PUBCHEM_IUPAC_NAME>
4-[2-[2-(4-methoxyphenyl)-5-morpholin-4-yl-1-benzofuran-3-yl]ethynyl]aniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-[2-(4-methoxyphenyl)-5-morpholin-4-yl-1-benzofuran-3-yl]ethynyl]aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[2-[2-(4-methoxyphenyl)-5-morpholino-benzofuran-3-yl]ethynyl]phenyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H24N2O3/c1-30-23-10-5-20(6-11-23)27-24(12-4-19-2-7-21(28)8-3-19)25-18-22(9-13-26(25)32-27)29-14-16-31-17-15-29/h2-3,5-11,13,18H,14-17,28H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WKYLXDFSHZFFAL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
424.17869263

> <PUBCHEM_MOLECULAR_FORMULA>
C27H24N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
424.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=C(C3=C(O2)C=CC(=C3)N4CCOCC4)C#CC5=CC=C(C=C5)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=C(C3=C(O2)C=CC(=C3)N4CCOCC4)C#CC5=CC=C(C=C5)N

> <PUBCHEM_CACTVS_TPSA>
60.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.17869263

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
11  12  8
11  13  8
11  15  8
13  16  8
14  16  8
15  17  8
18  20  8
18  21  8
2  13  8
2  17  8
20  22  8
21  23  8
22  24  8
23  24  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
8  12  8
8  14  8

$$$$