
 CHEMBL424720

 71 74  0  0  0  0  0  0  0  0999 V2000
    8.0429   -4.1252    3.4952 C   0  0  0  0  0
    7.5909   -2.8803    2.7818 C   0  0  0  0  0
    6.7272   -2.9419    1.6682 C   0  0  0  0  0
    6.3535   -1.7518    1.0234 C   0  0  0  0  0
    6.8485   -0.5242    1.4608 C   0  0  0  0  0
    7.6571   -0.4538    2.5925 C   0  0  0  0  0
    8.0402   -1.6294    3.2374 C   0  0  0  0  0
    6.4633    0.5982    0.7687 O   0  0  0  0  0
    7.4465    1.4151    0.2277 C   0  0  0  0  0
    7.0501    2.7338   -0.1004 C   0  0  0  0  0
    7.9927    3.5794   -0.6872 C   0  0  0  0  0
    9.3098    3.1449   -0.9311 C   0  0  0  0  0
    9.6961    1.8619   -0.5486 C   0  0  0  0  0
    8.7561    0.9822   -0.0173 C   0  0  0  0  0
   10.2744    4.1257   -1.4940 C   0  0  0  0  0
   10.1416    5.3174   -1.2190 O   0  0  0  0  0
   11.3168    3.7474   -2.3031 N   0  0  0  0  0
   11.4534    2.5770   -3.1625 C   0  0  0  0  0
   10.9286    2.8341   -4.5863 C   0  0  0  0  0
   11.1055    1.6728   -5.4662 N   0  0  0  0  0
   10.2710    0.5265   -5.0968 C   0  0  0  0  0
   10.3658   -0.3584   -6.3261 C   0  0  0  0  0
   10.4978    0.6136   -7.4903 C   0  0  0  0  0
   10.7391    1.9770   -6.8534 C   0  0  0  0  0
    5.7165    3.0775    0.2036 N   0  0  0  0  0
    4.9497    4.1989    0.1689 C   0  0  0  0  0
    3.7698    4.0851    0.5259 O   0  0  0  0  0
    5.4501    5.5407   -0.2956 C   0  0  0  0  0
    5.3144    5.6623   -1.8092 C   0  0  0  0  0
    5.7655    7.0121   -2.3072 C   0  0  0  0  0
    7.1028    7.2339   -2.6613 C   0  0  0  0  0
    7.5176    8.4897   -3.1076 C   0  0  0  0  0
    6.6023    9.5361   -3.2005 C   0  0  0  0  0
    5.2716    9.3291   -2.8426 C   0  0  0  0  0
    4.8550    8.0740   -2.3954 C   0  0  0  0  0
    6.1461   -4.2435    1.1862 C   0  0  0  0  0
    7.1820   -4.6751    3.8877 H   0  0  0  0  0
    8.6997   -3.8889    4.3400 H   0  0  0  0  0
    8.6091   -4.7675    2.8129 H   0  0  0  0  0
    5.6813   -1.7775    0.1693 H   0  0  0  0  0
    8.0051    0.5054    2.9653 H   0  0  0  0  0
    8.6948   -1.5630    4.1048 H   0  0  0  0  0
    7.7561    4.5935   -0.9720 H   0  0  0  0  0
   10.7278    1.5335   -0.6400 H   0  0  0  0  0
    9.0721   -0.0302    0.2186 H   0  0  0  0  0
   11.8880    4.5457   -2.5587 H   0  0  0  0  0
   10.9290    1.7267   -2.7336 H   0  0  0  0  0
   12.5220    2.3369   -3.1933 H   0  0  0  0  0
   11.4886    3.6834   -5.0009 H   0  0  0  0  0
    9.8760    3.1444   -4.5445 H   0  0  0  0  0
    9.2288    0.8225   -4.9219 H   0  0  0  0  0
   10.6433    0.0019   -4.2114 H   0  0  0  0  0
   11.2593   -0.9926   -6.2721 H   0  0  0  0  0
    9.4955   -1.0130   -6.4307 H   0  0  0  0  0
   11.3301    0.3186   -8.1385 H   0  0  0  0  0
    9.5856    0.6261   -8.0973 H   0  0  0  0  0
   11.5347    2.5245   -7.3693 H   0  0  0  0  0
    9.8186    2.5722   -6.9086 H   0  0  0  0  0
    5.1752    2.3047    0.5888 H   0  0  0  0  0
    6.4583    5.7339    0.0761 H   0  0  0  0  0
    4.8283    6.3033    0.1930 H   0  0  0  0  0
    4.2686    5.4996   -2.1039 H   0  0  0  0  0
    5.8760    4.8742   -2.3251 H   0  0  0  0  0
    7.8379    6.4354   -2.5896 H   0  0  0  0  0
    8.5582    8.6503   -3.3766 H   0  0  0  0  0
    6.9275   10.5134   -3.5462 H   0  0  0  0  0
    4.5581   10.1459   -2.9086 H   0  0  0  0  0
    3.8138    7.9301   -2.1140 H   0  0  0  0  0
    5.7445   -4.1471    0.1714 H   0  0  0  0  0
    5.3329   -4.5552    1.8485 H   0  0  0  0  0
    6.9070   -5.0285    1.1516 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 44  1  0  0  0
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 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 57  1  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 62  1  0  0  0
 29 63  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 64  1  0  0  0
 32 33  2  0  0  0
 32 65  1  0  0  0
 33 34  1  0  0  0
 33 66  1  0  0  0
 34 35  2  0  0  0
 34 67  1  0  0  0
 35 68  1  0  0  0
 36 69  1  0  0  0
 36 70  1  0  0  0
 36 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL424720

>  <PubChem CID>
11583925

>  <Formula>
C30H35N3O3

>  <Molecular Weight>
485.628000

>  <IUPAC Name>
4-(3,4-dimethylphenoxy)-3-(3-phenylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=C(C=C1)OC2=C(C=C(C=C2)C(=O)NCCN3CCCC3)NC(=O)CCC4=CC=CC=C4)C

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)OC2=C(C=C(C=C2)C(=O)NCCN3CCCC3)NC(=O)CCC4=CC=CC=C4)C

>  <InChI Std. ID>
InChI=1S/C30H35N3O3/c1-22-10-13-26(20-23(22)2)36-28-14-12-25(30(35)31-16-19-33-17-6-7-18-33)21-27(28)32-29(34)15-11-24-8-4-3-5-9-24/h3-5,8-10,12-14,20-21H,6-7,11,15-19H2,1-2H3,(H,31,35)(H,32,34)

>  <InChI Key>
CKKMHIDCPGJNCQ-UHFFFAOYSA-N

