
 CHEMBL60435

 62 65  0  0  0  0  0  0  0  0999 V2000
    2.1127    2.8210    2.0252 C   0  0  0  0  0
    1.2243    3.4287    0.9525 C   0  0  0  0  0
    2.1903    3.8391   -0.1533 C   0  0  0  0  0
    3.3541    4.2995    0.6203 N   0  0  0  0  0
    3.4962    3.3992    1.7662 C   0  0  0  0  0
    2.5505    2.6993   -1.1139 C   0  0  0  0  0
    1.3825    2.3516   -2.0191 C   0  0  0  0  0
    0.7059    1.3493   -1.7781 O   0  0  0  0  0
    1.0914    3.1998   -3.0835 N   0  0  0  0  0
    0.0337    2.7565   -4.0000 C   0  0  0  0  0
   -0.5106    3.8748   -4.9110 C   0  0  0  0  0
    0.5276    4.6922   -5.5819 N   0  0  0  0  0
    1.4252    5.2188   -4.5348 C   0  0  0  0  0
    2.0686    4.1427   -3.6423 C   0  0  0  0  0
    1.2131    3.9203   -6.6326 C   0  0  0  0  0
    2.2289    4.7424   -7.4328 C   0  0  0  0  0
    2.8169    3.9242   -8.5837 C   0  0  0  0  0
    3.7999    4.6854   -9.2933 O   0  0  0  0  0
    5.0529    4.7526   -8.7501 C   0  0  0  0  0
    5.7241    5.9639   -8.9436 C   0  0  0  0  0
    7.0151    6.1536   -8.4413 C   0  0  0  0  0
    7.6472    5.1138   -7.7553 C   0  0  0  0  0
    6.9979    3.8839   -7.6035 C   0  0  0  0  0
    5.7015    3.7048   -8.0972 C   0  0  0  0  0
    9.0058    5.2699   -7.1849 C   0  0  0  0  0
    9.7839    4.3214   -7.1754 O   0  0  0  0  0
    9.3779    6.5811   -6.5754 C   0  0  0  0  0
   10.4896    6.6374   -5.5507 C   0  0  0  0  0
   10.6943    7.2380   -6.9113 C   0  0  0  0  0
    1.7441    3.0626    3.0271 H   0  0  0  0  0
    2.1351    1.7296    1.9271 H   0  0  0  0  0
    0.7273    4.3191    1.3593 H   0  0  0  0  0
    0.4423    2.7373    0.6259 H   0  0  0  0  0
    1.7693    4.6832   -0.7094 H   0  0  0  0  0
    4.2068    4.3115    0.0646 H   0  0  0  0  0
    4.2067    2.5962    1.5394 H   0  0  0  0  0
    3.8730    3.9463    2.6356 H   0  0  0  0  0
    2.8310    1.7892   -0.5685 H   0  0  0  0  0
    3.4235    2.9493   -1.7267 H   0  0  0  0  0
   -0.7954    2.3348   -3.4195 H   0  0  0  0  0
    0.4500    1.9409   -4.6036 H   0  0  0  0  0
   -1.1966    3.4472   -5.6525 H   0  0  0  0  0
   -1.1251    4.5502   -4.3005 H   0  0  0  0  0
    2.2009    5.8611   -4.9637 H   0  0  0  0  0
    0.8336    5.8876   -3.8942 H   0  0  0  0  0
    2.7991    3.5540   -4.2094 H   0  0  0  0  0
    2.6145    4.6424   -2.8386 H   0  0  0  0  0
    0.4548    3.5528   -7.3364 H   0  0  0  0  0
    1.7140    3.0355   -6.2231 H   0  0  0  0  0
    3.0456    5.0837   -6.7882 H   0  0  0  0  0
    1.7581    5.6472   -7.8376 H   0  0  0  0  0
    2.0215    3.7001   -9.3041 H   0  0  0  0  0
    3.1950    2.9548   -8.2458 H   0  0  0  0  0
    5.2331    6.7674   -9.4886 H   0  0  0  0  0
    7.5170    7.1018   -8.6132 H   0  0  0  0  0
    7.5025    3.0607   -7.1005 H   0  0  0  0  0
    5.2433    2.7286   -7.9832 H   0  0  0  0  0
    8.5429    7.2475   -6.3767 H   0  0  0  0  0
   11.0262    5.7232   -5.3174 H   0  0  0  0  0
   10.3672    7.3046   -4.7059 H   0  0  0  0  0
   10.7221    8.3187   -6.9861 H   0  0  0  0  0
   11.3704    6.7267   -7.5881 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 21 22  2  0  0  0
 21 55  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 56  1  0  0  0
 24 57  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 28 60  1  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL60435

>  <PubChem CID>
44304332

>  <Formula>
C23H33N3O3

>  <Molecular Weight>
399.535000

>  <IUPAC Name>
1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(NC1)CC(=O)N2CCN(CC2)CCCOC3=CC=C(C=C3)C(=O)C4CC4

>  <Isomeric SMILES>
C1C[C@@H](NC1)CC(=O)N2CCN(CC2)CCCOC3=CC=C(C=C3)C(=O)C4CC4

>  <InChI Std. ID>
InChI=1S/C23H33N3O3/c27-22(17-20-3-1-10-24-20)26-14-12-25(13-15-26)11-2-16-29-21-8-6-19(7-9-21)23(28)18-4-5-18/h6-9,18,20,24H,1-5,10-17H2/t20-/m1/s1

>  <InChI Key>
ABEZUHIZVKNNOT-HXUWFJFHSA-N

