
 SMR000064143

 59 60  0  0  0  0  0  0  0  0999 V2000
    1.1918    2.6952    6.7453 C   0  0  0  0  0
    2.0981    1.8852    5.8553 C   0  0  0  0  0
    2.7052    0.9093    6.2935 O   0  0  0  0  0
    2.2817    2.2911    4.4301 C   0  0  0  0  0
    1.6919    3.4414    3.8951 C   0  0  0  0  0
    1.8840    3.7808    2.5509 C   0  0  0  0  0
    2.6776    2.9692    1.7397 C   0  0  0  0  0
    3.2791    1.8264    2.2691 C   0  0  0  0  0
    3.0814    1.4878    3.6076 C   0  0  0  0  0
    1.2452    4.9255    2.1614 O   0  0  0  0  0
    1.3964    5.3229    0.7942 C   0  0  0  0  0
    0.6158    6.6261    0.5560 C   0  0  0  0  0
    0.9360    7.1681   -0.8615 C   0  0  0  0  0
    0.2844    8.4448   -1.2332 N   0  0  0  0  0
    0.7312    8.8544   -2.5773 C   0  0  0  0  0
    0.0795   10.1682   -3.0397 C   0  0  0  0  0
    0.1994   11.2586   -2.0032 C   0  0  0  0  0
    0.3992   10.9091   -0.7174 C   0  0  0  0  0
    0.5648    9.4942   -0.2401 C   0  0  0  0  0
    0.1110   12.6744   -2.4306 C   0  0  0  0  0
   -0.6802   13.0539   -3.5249 C   0  0  0  0  0
   -0.7361   14.3869   -3.9474 C   0  0  0  0  0
    0.0003   15.3641   -3.2834 C   0  0  0  0  0
    0.7981   15.0087   -2.2012 C   0  0  0  0  0
    0.8572   13.6756   -1.7844 C   0  0  0  0  0
   -0.7890    6.3906    0.7174 O   0  0  0  0  0
   -0.3649    0.2321   -0.4619 C   0  0  0  0  0
   -0.6522   -0.8977   -0.1200 O   0  0  0  0  0
   -0.7358    1.5341    0.3061 C   0  0  0  0  0
   -0.6065    2.6576   -0.1395 O   0  0  0  0  0
   -1.2168    1.3011    1.5333 O   0  0  0  0  0
    0.3313    0.4788   -1.5824 O   0  0  0  0  0
    0.2538    2.9393    6.2414 H   0  0  0  0  0
    1.7070    3.6031    7.0687 H   0  0  0  0  0
    0.9354    2.0996    7.6273 H   0  0  0  0  0
    1.0791    4.1012    4.5025 H   0  0  0  0  0
    2.8515    3.1977    0.6931 H   0  0  0  0  0
    3.9054    1.1986    1.6397 H   0  0  0  0  0
    3.5565    0.5934    4.0077 H   0  0  0  0  0
    1.0065    4.5409    0.1363 H   0  0  0  0  0
    2.4590    5.4971    0.5854 H   0  0  0  0  0
    0.9041    7.3454    1.3297 H   0  0  0  0  0
    0.6119    6.4122   -1.5895 H   0  0  0  0  0
    2.0253    7.2671   -0.9599 H   0  0  0  0  0
    0.4711    8.0756   -3.3053 H   0  0  0  0  0
    1.8240    8.9661   -2.6023 H   0  0  0  0  0
   -0.9820    9.9947   -3.2583 H   0  0  0  0  0
    0.5647   10.4718   -3.9755 H   0  0  0  0  0
    0.4663   11.6612    0.0622 H   0  0  0  0  0
    1.5949    9.4098    0.1311 H   0  0  0  0  0
   -0.1078    9.3534    0.6140 H   0  0  0  0  0
   -1.2754   12.3187   -4.0605 H   0  0  0  0  0
   -1.3579   14.6601   -4.7960 H   0  0  0  0  0
   -0.0451   16.3994   -3.6103 H   0  0  0  0  0
    1.3815   15.7645   -1.6819 H   0  0  0  0  0
    1.5125   13.4299   -0.9525 H   0  0  0  0  0
   -1.1623    6.2047   -0.1619 H   0  0  0  0  0
   -1.3845    2.1902    1.9082 H   0  0  0  0  0
    0.4839   -0.4072   -1.9702 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 26  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  2  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 22 23  2  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 55  1  0  0  0
 25 56  1  0  0  0
 26 57  1  0  0  0
 27 32  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 58  1  0  0  0
 32 59  1  0  0  0
M  END

>  <Chemical Name>
SMR000064143

>  <PubChem CID>
2999148

>  <Formula>
C24H27NO7

>  <Molecular Weight>
441.480000

>  <IUPAC Name>
1-[3-[2-hydroxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]phenyl]ethanone;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(=O)C1=CC(=CC=C1)OCC(CN2CCC(=CC2)C3=CC=CC=C3)O.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CC(=O)C1=CC(=CC=C1)OCC(CN2CCC(=CC2)C3=CC=CC=C3)O.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C22H25NO3.C2H2O4/c1-17(24)20-8-5-9-22(14-20)26-16-21(25)15-23-12-10-19(11-13-23)18-6-3-2-4-7-18;3-1(4)2(5)6/h2-10,14,21,25H,11-13,15-16H2,1H3;(H,3,4)(H,5,6)

>  <InChI Key>
IIPZJXZTIJGMBK-UHFFFAOYSA-N

