49786370
  -OEChem-05122408452D

 60 63  0     1  0  0  0  0  0999 V2000
    4.6783    0.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844    1.3231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618   -6.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -0.0782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.5041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.5041    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783    2.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7754   -0.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6709   -1.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4799   -2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3754   -3.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618   -3.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1844   -3.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3573   -4.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0798   -4.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663   -5.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8708   -6.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    2.8758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    1.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5725    2.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065    2.5935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000   -0.3303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3714   -0.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0472   -0.1087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749   -1.4896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991   -2.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0759   -2.4192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7517   -1.6910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.6941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.6941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.3141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.1241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9602   -3.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508   -3.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7909   -4.8962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5814   -5.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    6.8141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    6.8141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5064   -7.3157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724   -7.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2352   -6.3126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 29  2  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 39  1  0  0  0  0
  6 11  2  0  0  0  0
  6 19  1  0  0  0  0
  7 29  1  0  0  0  0
  7 56  1  0  0  0  0
  7 57  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 22 25  2  0  0  0  0
 22 49  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 30  1  0  0  0  0
 27 52  1  0  0  0  0
 28 31  2  0  0  0  0
 28 53  1  0  0  0  0
 30 32  2  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49786370

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
680

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAFgB0AAAHgAQAAAADETBmgY+hpLIFACoAjF3VAKCiCA1IiAI2KF+bNgOJnLEtZ+POSjk1hHY6Ye43fKOoAACAAAAAABAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3-carbamoylphenyl)-N-[3-(4-methoxyphenyl)propyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3-carbamoylphenyl)-N-[3-(4-methoxyphenyl)propyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(3-carbamoylphenyl)-<I>N</I>-[3-(4-methoxyphenyl)propyl]-2-methyl-3<I>H</I>-furo[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-(3-carbamoylphenyl)-N-[3-(4-methoxyphenyl)propyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(3-aminocarbonylphenyl)-N-[3-(4-methoxyphenyl)propyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3-carbamoylphenyl)-N-[3-(4-methoxyphenyl)propyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H27N3O4/c1-26(25(31)29-13-4-5-17-8-10-20(32-2)11-9-17)16-22-21(12-14-28-24(22)33-26)18-6-3-7-19(15-18)23(27)30/h3,6-12,14-15H,4-5,13,16H2,1-2H3,(H2,27,30)(H,29,31)

> <PUBCHEM_IUPAC_INCHIKEY>
LNFCSBUGOFBKML-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
445.20015635

> <PUBCHEM_MOLECULAR_FORMULA>
C26H27N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
445.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2=C(C=CN=C2O1)C3=CC(=CC=C3)C(=O)N)C(=O)NCCCC4=CC=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC2=C(C=CN=C2O1)C3=CC(=CC=C3)C(=O)N)C(=O)NCCCC4=CC=C(C=C4)OC

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.20015635

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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
10  14  8
14  17  8
16  21  8
16  22  8
17  19  8
21  24  8
22  25  8
23  27  8
23  28  8
24  26  8
25  26  8
27  30  8
28  31  8
30  32  8
31  32  8
6  11  8
6  19  8
8  12  3

$$$$