46943177
  -OEChem-04252401352D

 46 49  0     1  0  0  0  0  0999 V2000
    5.4153   -1.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4989    0.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938    4.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9989   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4989   -1.6714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -1.8054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9989   -2.5374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989   -0.8054    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4691   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030    0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9989   -0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030    1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    1.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4989   -1.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    1.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    2.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030    3.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    2.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9989   -2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051    4.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989   -3.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4989   -3.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    0.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1642    0.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2806   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    0.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1889   -2.2083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    1.3846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0815   -1.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3912   -1.0608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001   -1.6154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060    1.3846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060    3.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4163   -2.7495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1066   -3.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338    4.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155    4.4612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3089   -2.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4989   -4.0235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1189   -3.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4989   -2.7835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  2  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  6 32  1  0  0  0  0
  7 13  2  0  0  0  0
  7 18  1  0  0  0  0
  8 24  1  0  0  0  0
  8 26  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  0  0  0  0
 18 36  1  0  0  0  0
 19 24  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46943177

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASJAAAA8QAAAAAAAAFgBwAAAHgAQAAAADBThmgc+jpLIFACoAjF3VAKCiCAxIiAI2KF+7JgfZnLEsZ+/OCrk1hHe6Ae43fKOoAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-acetamidoethyl)-4-(1,3-benzodioxol-5-yl)-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-acetamidoethyl)-4-(1,3-benzodioxol-5-yl)-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-acetamidoethyl)-4-(1,3-benzodioxol-5-yl)-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(2-acetamidoethyl)-4-(1,3-benzodioxol-5-yl)-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-acetamidoethyl)-4-(1,3-benzodioxol-5-yl)-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-acetamidoethyl)-4-(1,3-benzodioxol-5-yl)-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19N3O5/c1-11(23)20-6-7-21-18(24)17-9-14-13(4-5-22-19(14)27-17)12-2-3-15-16(8-12)26-10-25-15/h2-5,8,17H,6-7,9-10H2,1H3,(H,20,23)(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
WELMSCNGOYQPBN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
369.13247072

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
369.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NCCNC(=O)C1CC2=C(C=CN=C2O1)C3=CC4=C(C=C3)OCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NCCNC(=O)C1CC2=C(C=CN=C2O1)C3=CC4=C(C=C3)OCO4

> <PUBCHEM_CACTVS_TPSA>
98.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.13247072

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  14  3
11  12  8
11  13  8
12  16  8
15  17  8
15  20  8
16  18  8
17  21  8
20  23  8
21  22  8
22  23  8
7  13  8
7  18  8

$$$$