
 CHEMBL195285

 56 60  0  0  0  0  0  0  0  0999 V2000
    1.5242   -0.3872    0.4961 C   0  0  0  0  0
    1.9294    0.3147   -0.6865 O   0  0  0  0  0
    2.6100    1.4703   -0.3894 C   0  0  0  0  0
    1.9092    2.6008    0.0815 C   0  0  0  0  0
    2.6181    3.7482    0.4426 C   0  0  0  0  0
    4.0022    3.7820    0.3209 C   0  0  0  0  0
    4.7105    2.6751   -0.1756 C   0  0  0  0  0
    4.0191    1.5042   -0.5858 C   0  0  0  0  0
    4.8341    0.2886   -1.1575 C   0  0  0  0  0
    5.0581   -0.6732    0.0510 C   0  0  0  0  0
    6.4476   -0.5953    0.6969 C   0  0  0  0  0
    7.0312    0.7352    0.6827 N   0  0  0  0  0
    6.9541    1.5030   -0.5762 C   0  0  0  0  0
    6.2169    2.8216   -0.2789 C   0  0  0  0  0
    6.2079    0.7766   -1.7271 C   0  0  0  0  0
    7.0964   -0.3344   -2.3413 C   0  0  0  0  0
    6.3365   -1.5600   -2.8176 C   0  0  0  0  0
    4.9385   -1.2216   -3.2533 C   0  0  0  0  0
    4.4682   -1.6974   -4.2883 O   0  0  0  0  0
    4.0679   -0.4183   -2.3087 C   0  0  0  0  0
    5.9879    1.6632   -2.8480 O   0  0  0  0  0
    8.2874    0.8643    1.4195 C   0  0  0  0  0
    9.4387    0.1035    0.8253 C   0  0  0  0  0
   10.5308    0.7986    0.0508 C   0  0  0  0  0
   10.8136    0.2658    1.4264 C   0  0  0  0  0
    0.4293    2.6767    0.2204 C   0  0  0  0  0
   -0.1002    3.3898    1.0646 O   0  0  0  0  0
   -0.3267    1.9614   -0.6609 N   0  0  0  0  0
    1.8461   -1.4282    0.3949 H   0  0  0  0  0
    0.4325   -0.3792    0.5625 H   0  0  0  0  0
    1.9500    0.0199    1.4208 H   0  0  0  0  0
    2.0907    4.6232    0.8190 H   0  0  0  0  0
    4.5328    4.6862    0.6159 H   0  0  0  0  0
    4.3186   -0.4869    0.8391 H   0  0  0  0  0
    4.8910   -1.7151   -0.2489 H   0  0  0  0  0
    6.3504   -0.9422    1.7338 H   0  0  0  0  0
    7.0961   -1.3283    0.2087 H   0  0  0  0  0
    7.9588    1.7693   -0.9291 H   0  0  0  0  0
    6.4295    3.5415   -1.0807 H   0  0  0  0  0
    6.6053    3.2696    0.6455 H   0  0  0  0  0
    7.8873   -0.6639   -1.6609 H   0  0  0  0  0
    7.6395    0.0794   -3.2034 H   0  0  0  0  0
    6.2700   -2.3124   -2.0251 H   0  0  0  0  0
    6.8733   -2.0244   -3.6525 H   0  0  0  0  0
    3.5440    0.3196   -2.9292 H   0  0  0  0  0
    3.3310   -1.1265   -1.9151 H   0  0  0  0  0
    5.2505    2.2677   -2.6499 H   0  0  0  0  0
    8.1319    0.5083    2.4456 H   0  0  0  0  0
    8.5443    1.9264    1.5226 H   0  0  0  0  0
    9.1826   -0.9118    0.5498 H   0  0  0  0  0
   10.4868    1.8745   -0.0720 H   0  0  0  0  0
   10.9649    0.2750   -0.7939 H   0  0  0  0  0
   11.4336   -0.6201    1.5131 H   0  0  0  0  0
   10.9502    0.9783    2.2318 H   0  0  0  0  0
    0.0853    1.3577   -1.3608 H   0  0  0  0  0
   -1.3334    2.0129   -0.5847 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  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 26  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7 14  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 15  1  0  0  0
  9 20  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 22  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 38  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 21  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL195285

>  <PubChem CID>
44401402

>  <Formula>
C22H28N2O4

>  <Molecular Weight>
384.476000

>  <IUPAC Name>


>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C=CC2=C1C34CCN(C(C2)C3(CCC(=O)C4)O)CC5CC5)C(=O)N

>  <Isomeric SMILES>
COC1=C(C=CC2=C1[C@]34CCN([C@H](C2)[C@@]3(CCC(=O)C4)O)CC5CC5)C(=O)N

>  <InChI Std. ID>
InChI=1S/C22H28N2O4/c1-28-19-16(20(23)26)5-4-14-10-17-22(27)7-6-15(25)11-21(22,18(14)19)8-9-24(17)12-13-2-3-13/h4-5,13,17,27H,2-3,6-12H2,1H3,(H2,23,26)/t17-,21-,22-/m1/s1

>  <InChI Key>
AIBFBJNNRKSGIA-ZPMCFJSWSA-N

