
 CHEMBL1095195

 78 81  0  0  0  0  0  0  0  0999 V2000
    6.4863    2.8495    5.6770 C   0  0  0  0  0
    6.7523    4.3198    5.5085 C   0  0  0  0  0
    5.8794    5.0992    5.1408 O   0  0  0  0  0
    8.0370    4.6977    5.8265 N   0  0  0  0  0
    8.4582    6.0822    5.7459 C   0  0  0  0  0
    9.9643    6.2473    5.4951 C   0  0  0  0  0
   10.4826    5.5247    4.2627 C   0  0  0  0  0
   11.3280    4.4176    4.4580 C   0  0  0  0  0
   11.7997    3.6791    3.3772 C   0  0  0  0  0
   11.4225    4.0250    2.0837 C   0  0  0  0  0
   10.5867    5.1244    1.8500 C   0  0  0  0  0
   10.1249    5.9068    2.9381 C   0  0  0  0  0
    9.3274    7.0285    2.6352 C   0  0  0  0  0
    8.9310    7.3290    1.3294 C   0  0  0  0  0
    9.3750    6.5407    0.2775 C   0  0  0  0  0
   10.2070    5.4513    0.5378 C   0  0  0  0  0
    8.1415    8.4356    1.2130 O   0  0  0  0  0
    7.2632    8.4670    0.0901 C   0  0  0  0  0
    6.3369    9.6703    0.2439 C   0  0  0  0  0
    7.1299   10.9785    0.3460 C   0  0  0  0  0
    6.2250   12.2017    0.2868 C   0  0  0  0  0
    5.2955   12.1634    1.3705 O   0  0  0  0  0
    4.1902   12.9572    1.2236 C   0  0  0  0  0
    4.1195   14.0783    0.3915 C   0  0  0  0  0
    2.9310   14.8286    0.2348 C   0  0  0  0  0
    1.8023   14.4134    0.9898 C   0  0  0  0  0
    0.5871   15.0993    0.8687 C   0  0  0  0  0
    0.4663   16.1886    0.0133 C   0  0  0  0  0
    1.5645   16.6149   -0.7251 C   0  0  0  0  0
    2.8040   15.9549   -0.6319 C   0  0  0  0  0
    3.9492   16.5035   -1.4678 C   0  0  0  0  0
    3.7325   16.4233   -2.9840 C   0  0  0  0  0
    3.5021   15.0714   -3.4596 N   0  0  0  0  0
    2.3985   14.7526   -4.2269 C   0  0  0  0  0
    1.5452   15.5780   -4.5443 O   0  0  0  0  0
    2.3140   13.2871   -4.6450 C   0  0  0  0  0
    2.1234   13.1751   -6.1321 C   0  0  0  0  0
    2.7377   12.2769   -6.9133 C   0  0  0  0  0
    1.8967   13.3145    1.8595 C   0  0  0  0  0
    3.0835   12.5939    1.9777 C   0  0  0  0  0
    7.4157    2.2738    5.7048 H   0  0  0  0  0
    5.8907    2.4939    4.8316 H   0  0  0  0  0
    5.9368    2.6911    6.6084 H   0  0  0  0  0
    8.6573    4.0237    6.2553 H   0  0  0  0  0
    8.1983    6.5503    6.7026 H   0  0  0  0  0
    7.8656    6.5885    4.9785 H   0  0  0  0  0
   10.5020    5.8831    6.3801 H   0  0  0  0  0
   10.2166    7.3122    5.4202 H   0  0  0  0  0
   11.6255    4.1206    5.4606 H   0  0  0  0  0
   12.4546    2.8277    3.5420 H   0  0  0  0  0
   11.7914    3.4273    1.2530 H   0  0  0  0  0
    8.9808    7.6957    3.4192 H   0  0  0  0  0
    9.1127    6.7587   -0.7514 H   0  0  0  0  0
   10.5575    4.8525   -0.3004 H   0  0  0  0  0
    6.6609    7.5512    0.0499 H   0  0  0  0  0
    7.8345    8.5734   -0.8390 H   0  0  0  0  0
    5.7336    9.5474    1.1518 H   0  0  0  0  0
    5.6496    9.7066   -0.6090 H   0  0  0  0  0
    7.8577   11.0383   -0.4717 H   0  0  0  0  0
    7.6880   10.9907    1.2897 H   0  0  0  0  0
    5.7057   12.2021   -0.6804 H   0  0  0  0  0
    6.8418   13.1041    0.3708 H   0  0  0  0  0
    5.0109   14.3740   -0.1439 H   0  0  0  0  0
   -0.2841   14.7843    1.4391 H   0  0  0  0  0
   -0.4851   16.7054   -0.0802 H   0  0  0  0  0
    1.4442   17.4696   -1.3881 H   0  0  0  0  0
    4.8990   16.0189   -1.2335 H   0  0  0  0  0
    4.0959   17.5545   -1.1857 H   0  0  0  0  0
    4.6340   16.7826   -3.4933 H   0  0  0  0  0
    2.9112   17.0801   -3.2876 H   0  0  0  0  0
    4.2010   14.3638   -3.2784 H   0  0  0  0  0
    1.4514   12.8521   -4.1285 H   0  0  0  0  0
    3.2076   12.7416   -4.3219 H   0  0  0  0  0
    1.4305   13.8816   -6.5898 H   0  0  0  0  0
    3.4233   11.5379   -6.5125 H   0  0  0  0  0
    2.5461   12.2554   -7.9826 H   0  0  0  0  0
    1.0378   13.0017    2.4497 H   0  0  0  0  0
    3.1364   11.7382    2.6458 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  6 48  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  9 10  2  0  0  0
  9 50  1  0  0  0
 10 11  1  0  0  0
 10 51  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 52  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 53  1  0  0  0
 16 54  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 55  1  0  0  0
 18 56  1  0  0  0
 19 20  1  0  0  0
 19 57  1  0  0  0
 19 58  1  0  0  0
 20 21  1  0  0  0
 20 59  1  0  0  0
 20 60  1  0  0  0
 21 22  1  0  0  0
 21 61  1  0  0  0
 21 62  1  0  0  0
 22 23  1  0  0  0
 23 40  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 63  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 39  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 64  1  0  0  0
 28 29  1  0  0  0
 28 65  1  0  0  0
 29 30  2  0  0  0
 29 66  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 67  1  0  0  0
 31 68  1  0  0  0
 32 33  1  0  0  0
 32 69  1  0  0  0
 32 70  1  0  0  0
 33 34  1  0  0  0
 33 71  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 37  1  0  0  0
 36 72  1  0  0  0
 36 73  1  0  0  0
 37 38  2  0  0  0
 37 74  1  0  0  0
 38 75  1  0  0  0
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 39 40  2  0  0  0
 39 77  1  0  0  0
 40 78  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1095195

>  <PubChem CID>
46888520

>  <Formula>
C34H38N2O4

>  <Molecular Weight>
538.688000

>  <IUPAC Name>
N-[2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]ethyl]but-3-enamide

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OCCCCOC3=CC4=C(C=CC=C4CCNC(=O)CC=C)C=C3

>  <Isomeric SMILES>
CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OCCCCOC3=CC4=C(C=CC=C4CCNC(=O)CC=C)C=C3

>  <InChI Std. ID>
InChI=1S/C34H38N2O4/c1-3-8-34(38)36-20-18-29-12-7-10-27-14-16-31(24-33(27)29)40-22-5-4-21-39-30-15-13-26-9-6-11-28(32(26)23-30)17-19-35-25(2)37/h3,6-7,9-16,23-24H,1,4-5,8,17-22H2,2H3,(H,35,37)(H,36,38)

>  <InChI Key>
BWDFKJLWRRJJBS-UHFFFAOYSA-N

