
 CHEMBL2163571

 69 75  0  0  0  0  0  0  0  0999 V2000
    1.5683    2.0620    1.6204 C   0  0  0  0  0
    3.0554    2.1852    1.9412 C   0  0  0  0  0
    3.7511    3.4270    1.3381 C   0  0  0  0  0
    3.1287    4.7011    1.9215 C   0  0  0  0  0
    3.7585    5.8670    1.4001 O   0  0  0  0  0
    3.6078    5.9341    0.0271 C   0  0  0  0  0
    3.5524    7.2230   -0.5692 C   0  0  0  0  0
    3.4863    7.2550   -1.9745 C   0  0  0  0  0
    3.4773    6.0933   -2.7504 C   0  0  0  0  0
    3.5518    4.8466   -2.1327 C   0  0  0  0  0
    3.6095    4.7376   -0.7349 C   0  0  0  0  0
    3.6907    3.4491   -0.1415 N   0  0  0  0  0
    3.9893    2.3660   -0.9544 C   0  0  0  0  0
    3.9654    2.3494   -2.2966 C   0  0  0  0  0
    3.6112    3.6220   -2.9698 C   0  0  0  0  0
    3.4099    3.6757   -4.1807 O   0  0  0  0  0
    4.2835    1.0718   -2.9957 C   0  0  0  0  0
    4.7969    0.1319   -2.3952 O   0  0  0  0  0
    3.9509    1.0406   -4.3268 N   0  0  0  0  0
    4.2099   -0.0715   -5.2443 C   0  0  0  0  0
    5.7286   -0.2843   -5.4549 C   0  0  0  0  0
    5.9810   -1.4171   -6.4659 C   0  0  0  0  0
    5.3378   -1.0504   -7.8132 C   0  0  0  0  0
    3.8236   -0.8553   -7.6369 C   0  0  0  0  0
    3.5767    0.2705   -6.6200 C   0  0  0  0  0
    3.2006   -2.1574   -7.1105 C   0  0  0  0  0
    3.8307   -2.5305   -5.7603 C   0  0  0  0  0
    5.3473   -2.7161   -5.9400 C   0  0  0  0  0
    3.5756   -1.3976   -4.7506 C   0  0  0  0  0
    3.5481    8.4045    0.1453 N   0  0  0  0  0
    3.1496    8.5222    1.5473 C   0  0  0  0  0
    2.9202   10.0210    1.7353 C   0  0  0  0  0
    3.9373   10.6335    0.7887 C   0  0  0  0  0
    3.8571    9.7133   -0.4270 C   0  0  0  0  0
    1.1873    1.1024    1.9837 H   0  0  0  0  0
    1.3770    2.1114    0.5449 H   0  0  0  0  0
    0.9856    2.8472    2.1110 H   0  0  0  0  0
    3.5594    1.2704    1.6115 H   0  0  0  0  0
    3.1718    2.2076    3.0322 H   0  0  0  0  0
    4.8131    3.4018    1.6178 H   0  0  0  0  0
    3.2679    4.7182    3.0087 H   0  0  0  0  0
    2.0500    4.7748    1.7347 H   0  0  0  0  0
    3.4214    8.2041   -2.5006 H   0  0  0  0  0
    3.4251    6.1717   -3.8339 H   0  0  0  0  0
    4.2526    1.4622   -0.4106 H   0  0  0  0  0
    3.6140    1.9158   -4.7318 H   0  0  0  0  0
    6.2218   -0.5288   -4.5062 H   0  0  0  0  0
    6.1937    0.6440   -5.8122 H   0  0  0  0  0
    7.0593   -1.5592   -6.5988 H   0  0  0  0  0
    5.7907   -0.1326   -8.2077 H   0  0  0  0  0
    5.5303   -1.8417   -8.5482 H   0  0  0  0  0
    3.3699   -0.5915   -8.5986 H   0  0  0  0  0
    3.9927    1.2117   -7.0040 H   0  0  0  0  0
    2.4970    0.4374   -6.5065 H   0  0  0  0  0
    3.3566   -2.9674   -7.8335 H   0  0  0  0  0
    2.1163   -2.0361   -6.9973 H   0  0  0  0  0
    3.3864   -3.4613   -5.3900 H   0  0  0  0  0
    5.8068   -2.9967   -4.9842 H   0  0  0  0  0
    5.5428   -3.5376   -6.6402 H   0  0  0  0  0
    2.4963   -1.2661   -4.5989 H   0  0  0  0  0
    3.9873   -1.6968   -3.7803 H   0  0  0  0  0
    3.9593    8.1909    2.2069 H   0  0  0  0  0
    2.2316    7.9687    1.7739 H   0  0  0  0  0
    1.9046   10.2909    1.4200 H   0  0  0  0  0
    3.0542   10.3387    2.7730 H   0  0  0  0  0
    3.7192   11.6759    0.5417 H   0  0  0  0  0
    4.9385   10.5859    1.2341 H   0  0  0  0  0
    3.0502   10.0412   -1.0924 H   0  0  0  0  0
    4.8059    9.7140   -0.9746 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  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 20 29  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 28  1  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 52  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 57  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
 30 34  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
 32 33  1  0  0  0
 32 64  1  0  0  0
 32 65  1  0  0  0
 33 34  1  0  0  0
 33 66  1  0  0  0
 33 67  1  0  0  0
 34 68  1  0  0  0
 34 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2163571

>  <PubChem CID>
60196094

>  <Formula>
C28H35N3O3

>  <Molecular Weight>
461.606000

>  <IUPAC Name>


>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1COC2=C(C=CC3=C2N1C=C(C3=O)C(=O)NC45CC6CC(C4)CC(C6)C5)N7CCCC7

>  <Isomeric SMILES>
CCC1COC2=C(C=CC3=C2N1C=C(C3=O)C(=O)NC45CC6CC(C4)CC(C6)C5)N7CCCC7

>  <InChI Std. ID>
InChI=1S/C28H35N3O3/c1-2-20-16-34-26-23(30-7-3-4-8-30)6-5-21-24(26)31(20)15-22(25(21)32)27(33)29-28-12-17-9-18(13-28)11-19(10-17)14-28/h5-6,15,17-20H,2-4,7-14,16H2,1H3,(H,29,33)

>  <InChI Key>
AQFXWTYTJAHYTB-UHFFFAOYSA-N

