
 CHEMBL2163957

 64 70  0  0  0  0  0  0  0  0999 V2000
    1.1487    0.2983    0.4013 C   0  0  0  0  0
    2.5870    0.3488   -0.0220 C   0  0  0  0  0
    3.0037   -0.3451   -1.1605 C   0  0  0  0  0
    4.3315   -0.2749   -1.5816 C   0  0  0  0  0
    5.2764    0.4876   -0.8719 C   0  0  0  0  0
    4.8497    1.1940    0.2609 C   0  0  0  0  0
    3.5158    1.1284    0.6772 C   0  0  0  0  0
    6.7179    0.6090   -1.3657 C   0  0  0  0  0
    6.7284    1.6452   -2.5080 C   0  0  0  0  0
    7.9699    1.7076   -3.2135 O   0  0  0  0  0
    8.3095    0.4661   -3.6897 C   0  0  0  0  0
    9.0437    0.4355   -4.8764 C   0  0  0  0  0
    9.4527   -0.7844   -5.4121 C   0  0  0  0  0
    9.1716   -1.9688   -4.7333 C   0  0  0  0  0
    8.4708   -1.9271   -3.5203 C   0  0  0  0  0
    7.9956   -0.7121   -2.9969 C   0  0  0  0  0
    7.2535   -0.7045   -1.7991 N   0  0  0  0  0
    7.2518   -1.8463   -1.0109 C   0  0  0  0  0
    7.7144   -3.0551   -1.3696 C   0  0  0  0  0
    8.2665   -3.1777   -2.7441 C   0  0  0  0  0
    8.5885   -4.2671   -3.2150 O   0  0  0  0  0
    7.6705   -4.1552   -0.3642 C   0  0  0  0  0
    7.3063   -3.9376    0.7885 O   0  0  0  0  0
    8.0938   -5.3820   -0.8128 N   0  0  0  0  0
    8.2741   -6.5694    0.0277 C   0  0  0  0  0
    9.3736   -6.3385    1.0949 C   0  0  0  0  0
    9.5871   -7.6077    1.9382 C   0  0  0  0  0
   10.0241   -8.7602    1.0203 C   0  0  0  0  0
    8.9426   -9.0267   -0.0387 C   0  0  0  0  0
    8.7252   -7.7521   -0.8715 C   0  0  0  0  0
    7.6281   -9.4031    0.6627 C   0  0  0  0  0
    7.1764   -8.2558    1.5787 C   0  0  0  0  0
    8.2660   -7.9835    2.6300 C   0  0  0  0  0
    6.9594   -6.9880    0.7343 C   0  0  0  0  0
    0.7426   -0.7100    0.2659 H   0  0  0  0  0
    0.5590    1.0021   -0.1943 H   0  0  0  0  0
    1.0377    0.5547    1.4596 H   0  0  0  0  0
    2.2968   -0.9458   -1.7285 H   0  0  0  0  0
    4.6270   -0.8245   -2.4738 H   0  0  0  0  0
    5.5469    1.8084    0.8268 H   0  0  0  0  0
    3.2057    1.6914    1.5550 H   0  0  0  0  0
    7.3667    0.9670   -0.5549 H   0  0  0  0  0
    6.5432    2.6448   -2.0941 H   0  0  0  0  0
    5.9296    1.4652   -3.2411 H   0  0  0  0  0
    9.2851    1.3640   -5.3877 H   0  0  0  0  0
   10.0066   -0.8101   -6.3475 H   0  0  0  0  0
    9.5152   -2.9187   -5.1379 H   0  0  0  0  0
    6.8250   -1.6875   -0.0209 H   0  0  0  0  0
    8.4146   -5.4323   -1.7811 H   0  0  0  0  0
    9.1055   -5.5077    1.7585 H   0  0  0  0  0
   10.3158   -6.0511    0.6095 H   0  0  0  0  0
   10.3603   -7.4235    2.6926 H   0  0  0  0  0
   10.9743   -8.5115    0.5320 H   0  0  0  0  0
   10.1989   -9.6661    1.6138 H   0  0  0  0  0
    9.2600   -9.8466   -0.6926 H   0  0  0  0  0
    9.6537   -7.4936   -1.3981 H   0  0  0  0  0
    7.9743   -7.9416   -1.6501 H   0  0  0  0  0
    7.7648  -10.3195    1.2498 H   0  0  0  0  0
    6.8521   -9.6152   -0.0828 H   0  0  0  0  0
    6.2409   -8.5294    2.0795 H   0  0  0  0  0
    7.9489   -7.1727    3.2976 H   0  0  0  0  0
    8.4117   -8.8723    3.2563 H   0  0  0  0  0
    6.1712   -7.1629   -0.0095 H   0  0  0  0  0
    6.5905   -6.1912    1.3896 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 30  1  0  0  0
 25 34  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 33  1  0  0  0
 27 52  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 28 54  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 55  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 60  1  0  0  0
 33 61  1  0  0  0
 33 62  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2163957

>  <PubChem CID>
60195658

>  <Formula>
C29H30N2O3

>  <Molecular Weight>
454.570000

>  <IUPAC Name>


>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2COC3=CC=CC4=C3N2C=C(C4=O)C(=O)NC56CC7CC(C5)CC(C7)C6

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C2COC3=CC=CC4=C3N2C=C(C4=O)C(=O)NC56CC7CC(C5)CC(C7)C6

>  <InChI Std. ID>
InChI=1S/C29H30N2O3/c1-17-5-7-21(8-6-17)24-16-34-25-4-2-3-22-26(25)31(24)15-23(27(22)32)28(33)30-29-12-18-9-19(13-29)11-20(10-18)14-29/h2-8,15,18-20,24H,9-14,16H2,1H3,(H,30,33)

>  <InChI Key>
CRXFOCCUNRRJNW-UHFFFAOYSA-N

