
 CHEMBL52031

 59 61  0  0  0  0  0  0  0  0999 V2000
    1.1077   -0.0975    2.1304 C   0  0  0  0  0
    2.1981   -0.1266    1.2193 O   0  0  0  0  0
    2.8129    1.0664    0.9467 C   0  0  0  0  0
    2.9035    2.1925    1.7722 C   0  0  0  0  0
    3.6315    3.3107    1.3321 C   0  0  0  0  0
    4.2135    3.3749    0.0521 C   0  0  0  0  0
    4.0967    2.2387   -0.7604 C   0  0  0  0  0
    3.4267    1.0966   -0.3099 C   0  0  0  0  0
    4.9402    4.5875   -0.4052 C   0  0  0  0  0
    4.4426    5.8989   -0.2113 C   0  0  0  0  0
    5.1894    7.0125   -0.6278 C   0  0  0  0  0
    6.4289    6.8580   -1.2647 C   0  0  0  0  0
    6.9087    5.5683   -1.4921 C   0  0  0  0  0
    6.1784    4.4533   -1.0644 C   0  0  0  0  0
    7.2671    8.0186   -1.7271 C   0  0  0  0  0
    8.3288    7.8202   -2.3081 O   0  0  0  0  0
    6.7867    9.2824   -1.4605 N   0  0  0  0  0
    7.5413   10.4851   -1.7521 C   0  0  0  0  0
    6.6174   11.6859   -1.9780 C   0  0  0  0  0
    5.7975   12.0575   -0.7357 C   0  0  0  0  0
    4.8378   13.2159   -1.0135 C   0  0  0  0  0
    3.9769   13.5070    0.1848 C   0  0  0  0  0
    4.3908   14.3980    1.1715 C   0  0  0  0  0
    3.6829   14.6793    2.2858 N   0  0  0  0  0
    2.4997   14.0426    2.4321 C   0  0  0  0  0
    1.9975   13.1341    1.5154 C   0  0  0  0  0
    2.7505   12.8614    0.3768 C   0  0  0  0  0
    3.2220    6.0153    0.4122 O   0  0  0  0  0
    2.5236    7.2481    0.2902 C   0  0  0  0  0
    2.3573    2.1613    3.0303 O   0  0  0  0  0
    1.6906    3.3653    3.4085 C   0  0  0  0  0
    0.5337   -1.0182    1.9860 H   0  0  0  0  0
    0.4314    0.7416    1.9347 H   0  0  0  0  0
    1.4638   -0.0982    3.1647 H   0  0  0  0  0
    3.7700    4.1535    2.0038 H   0  0  0  0  0
    4.5266    2.2248   -1.7595 H   0  0  0  0  0
    3.3683    0.2219   -0.9542 H   0  0  0  0  0
    4.7926    7.9999   -0.4449 H   0  0  0  0  0
    7.8616    5.4169   -1.9974 H   0  0  0  0  0
    6.6018    3.4652   -1.2409 H   0  0  0  0  0
    6.0550    9.3798   -0.7772 H   0  0  0  0  0
    8.1580   10.3178   -2.6420 H   0  0  0  0  0
    8.2140   10.6648   -0.9070 H   0  0  0  0  0
    5.9380   11.4664   -2.8105 H   0  0  0  0  0
    7.2267   12.5480   -2.2766 H   0  0  0  0  0
    6.4777   12.3204    0.0852 H   0  0  0  0  0
    5.2141   11.1956   -0.3941 H   0  0  0  0  0
    4.1945   12.9775   -1.8699 H   0  0  0  0  0
    5.3980   14.1167   -1.2945 H   0  0  0  0  0
    5.3383   14.9263    1.0924 H   0  0  0  0  0
    1.9493   14.2900    3.3353 H   0  0  0  0  0
    1.0417   12.6512    1.6854 H   0  0  0  0  0
    2.3775   12.1503   -0.3552 H   0  0  0  0  0
    1.5229    7.1063    0.7091 H   0  0  0  0  0
    2.4100    7.5376   -0.7596 H   0  0  0  0  0
    3.0131    8.0373    0.8693 H   0  0  0  0  0
    1.0305    3.1302    4.2485 H   0  0  0  0  0
    1.0699    3.7599    2.5957 H   0  0  0  0  0
    2.4073    4.1174    3.7525 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 40  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 26 27  2  0  0  0
 26 52  1  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 30 31  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL52031

>  <PubChem CID>
14570101

>  <Formula>
C25H28N2O4

>  <Molecular Weight>
420.509000

>  <IUPAC Name>
4-(3,4-dimethoxyphenyl)-3-methoxy-N-(4-pyridin-3-ylbutyl)benzamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C=C(C=C1)C2=C(C=C(C=C2)C(=O)NCCCCC3=CN=CC=C3)OC)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)C2=C(C=C(C=C2)C(=O)NCCCCC3=CN=CC=C3)OC)OC

>  <InChI Std. ID>
InChI=1S/C25H28N2O4/c1-29-22-12-10-19(15-24(22)31-3)21-11-9-20(16-23(21)30-2)25(28)27-14-5-4-7-18-8-6-13-26-17-18/h6,8-13,15-17H,4-5,7,14H2,1-3H3,(H,27,28)

>  <InChI Key>
CZRCTZVTRRXGOT-UHFFFAOYSA-N

