
 AC1LDEGG

 44 47  0  0  0  0  0  0  0  0999 V2000
    0.3480   -1.5738   -0.5192 C   0  0  0  0  0
   -0.4265   -0.3659   -0.0509 C   0  0  0  0  0
    0.4288    0.7918   -0.5504 C   0  0  0  0  0
    1.7866    0.2993   -0.5691 O   0  0  0  0  0
    1.7761   -1.1154   -0.3368 C   0  0  0  0  0
    0.0253    1.2356   -1.9678 C   0  0  0  0  0
    0.8369    2.3343   -2.4788 N   0  0  0  0  0
    2.1689    2.1474   -3.0369 C   0  0  0  0  0
    2.6290    3.5744   -3.1793 C   0  0  0  0  0
    1.6854    4.4431   -2.7957 C   0  0  0  0  0
    0.5454    3.6582   -2.2787 C   0  0  0  0  0
   -0.4424    4.1631   -1.7730 O   0  0  0  0  0
    1.6756    5.8040   -2.8300 O   0  0  0  0  0
    3.9915    3.8392   -3.7065 C   0  0  0  0  0
    4.5662    2.9268   -4.3020 O   0  0  0  0  0
    4.6348    5.1208   -3.5201 C   0  0  0  0  0
    5.5987    5.7518   -4.2863 C   0  0  0  0  0
    5.9181    6.9619   -3.6277 C   0  0  0  0  0
    5.1598    6.9815   -2.4818 C   0  0  0  0  0
    4.3940    5.8637   -2.3974 O   0  0  0  0  0
    2.1097    1.3498   -4.3197 C   0  0  0  0  0
    2.7794    0.1313   -4.4114 C   0  0  0  0  0
    2.7840   -0.6573   -5.5109 N   0  0  0  0  0
    2.1092   -0.2000   -6.5861 C   0  0  0  0  0
    1.4076    0.9934   -6.6043 C   0  0  0  0  0
    1.4011    1.7732   -5.4514 C   0  0  0  0  0
    0.1196   -2.4868    0.0364 H   0  0  0  0  0
    0.1467   -1.7610   -1.5804 H   0  0  0  0  0
   -0.4516   -0.3577    1.0458 H   0  0  0  0  0
   -1.4590   -0.3440   -0.4107 H   0  0  0  0  0
    0.3797    1.6448    0.1354 H   0  0  0  0  0
    2.4690   -1.6044   -1.0270 H   0  0  0  0  0
    2.1215   -1.2882    0.6880 H   0  0  0  0  0
   -1.0184    1.5715   -1.9502 H   0  0  0  0  0
    0.0977    0.4072   -2.6792 H   0  0  0  0  0
    2.7990    1.6535   -2.2903 H   0  0  0  0  0
    0.8392    6.0724   -2.3973 H   0  0  0  0  0
    6.0070    5.3732   -5.2140 H   0  0  0  0  0
    6.6210    7.7199   -3.9432 H   0  0  0  0  0
    5.0582    7.6791   -1.6624 H   0  0  0  0  0
    3.3545   -0.2610   -3.5758 H   0  0  0  0  0
    2.1499   -0.8385   -7.4637 H   0  0  0  0  0
    0.8819    1.3115   -7.4974 H   0  0  0  0  0
    0.8509    2.7106   -5.4462 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 13 37  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 42  1  0  0  0
 25 26  2  0  0  0
 25 43  1  0  0  0
 26 44  1  0  0  0
M  END

>  <Chemical Name>
AC1LDEGG

>  <PubChem CID>
646794

>  <Formula>
C19H18N2O5

>  <Molecular Weight>
354.362000

>  <IUPAC Name>
3-(furan-2-carbonyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-2-pyridin-3-yl-2H-pyrrol-5-one

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC(OC1)CN2C(C(=C(C2=O)O)C(=O)C3=CC=CO3)C4=CN=CC=C4

>  <Isomeric SMILES>
C1CC(OC1)CN2C(C(=C(C2=O)O)C(=O)C3=CC=CO3)C4=CN=CC=C4

>  <InChI Std. ID>
InChI=1S/C19H18N2O5/c22-17(14-6-3-9-26-14)15-16(12-4-1-7-20-10-12)21(19(24)18(15)23)11-13-5-2-8-25-13/h1,3-4,6-7,9-10,13,16,23H,2,5,8,11H2

>  <InChI Key>
BAFMZRSIUKAOJC-UHFFFAOYSA-N

