
 CHEMBL1782985

 59 62  0  0  0  0  0  0  0  0999 V2000
    6.4893   -1.5090    3.3716 C   0  0  0  0  0
    6.4819   -0.8726    2.0899 O   0  0  0  0  0
    5.8369    0.3225    2.0540 C   0  0  0  0  0
    5.2655    0.8230    3.0148 O   0  0  0  0  0
    5.9181    0.9240    0.8144 N   0  0  0  0  0
    5.2658    2.2683    0.6280 C   0  0  0  0  0
    5.2422    2.6102   -0.8785 C   0  0  0  0  0
    4.0122    2.6524   -1.8457 C   0  0  0  0  0
    4.0611    1.2691   -2.6849 C   0  0  0  0  0
    4.2155   -0.0549   -1.8368 C   0  0  0  0  0
    5.6489   -0.5236   -1.3385 C   0  0  0  0  0
    6.6091    0.3189   -0.3779 C   0  0  0  0  0
    7.4052    1.4339   -1.1469 C   0  0  0  0  0
    6.5849    2.6188   -1.4767 N   0  0  0  0  0
    7.0223    3.7353   -2.1651 C   0  0  0  0  0
    6.3152    4.7370   -2.2675 O   0  0  0  0  0
    8.4139    3.6379   -2.7873 C   0  0  0  0  0
    8.7829    4.7942   -3.6909 C   0  0  0  0  0
    8.0898    5.0059   -4.8940 C   0  0  0  0  0
    8.4202    6.0775   -5.7312 C   0  0  0  0  0
    9.4574    6.9439   -5.3744 C   0  0  0  0  0
   10.1601    6.7319   -4.1850 C   0  0  0  0  0
    9.8257    5.6639   -3.3481 C   0  0  0  0  0
    9.9215    8.2898   -6.3536 Cl  0  0  0  0  0
    7.5104    6.2699   -7.1879 Cl  0  0  0  0  0
    2.7262    2.8379   -1.1436 N   0  0  0  0  0
    1.5648    2.8575   -2.0479 C   0  0  0  0  0
    0.4835    3.6343   -1.3006 C   0  0  0  0  0
    1.1736    4.1674   -0.0573 C   0  0  0  0  0
    2.6454    4.1163   -0.4214 C   0  0  0  0  0
    7.2894   -2.2544    3.3698 H   0  0  0  0  0
    5.5357   -2.0173    3.5341 H   0  0  0  0  0
    6.6936   -0.7978    4.1776 H   0  0  0  0  0
    5.8644    2.9987    1.1837 H   0  0  0  0  0
    4.2685    2.2246    1.0766 H   0  0  0  0  0
    5.1241    1.5865   -1.0088 H   0  0  0  0  0
    4.1431    3.4635   -2.5730 H   0  0  0  0  0
    3.1592    1.1875   -3.3012 H   0  0  0  0  0
    4.8997    1.3236   -3.3918 H   0  0  0  0  0
    3.5368   -0.0132   -0.9758 H   0  0  0  0  0
    3.8432   -0.8702   -2.4718 H   0  0  0  0  0
    5.4683   -1.4732   -0.8156 H   0  0  0  0  0
    6.2314   -0.7833   -2.2323 H   0  0  0  0  0
    7.3614   -0.3916   -0.0155 H   0  0  0  0  0
    8.2213    1.7935   -0.5082 H   0  0  0  0  0
    7.8470    1.0317   -2.0632 H   0  0  0  0  0
    8.4798    2.7213   -3.3850 H   0  0  0  0  0
    9.1422    3.5561   -1.9720 H   0  0  0  0  0
    7.2733    4.3418   -5.1718 H   0  0  0  0  0
   10.9690    7.4005   -3.8998 H   0  0  0  0  0
   10.3836    5.5237   -2.4242 H   0  0  0  0  0
    1.2199    1.8449   -2.2792 H   0  0  0  0  0
    1.7891    3.3723   -2.9909 H   0  0  0  0  0
    0.1171    4.4622   -1.9183 H   0  0  0  0  0
   -0.3713    3.0035   -1.0365 H   0  0  0  0  0
    0.8386    5.1739    0.2080 H   0  0  0  0  0
    0.9673    3.5056    0.7939 H   0  0  0  0  0
    2.9126    4.9650   -1.0633 H   0  0  0  0  0
    3.2640    4.1491    0.4784 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 12  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  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 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 23 51  1  0  0  0
 26 30  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1782985

>  <PubChem CID>
54585192

>  <Formula>
C22H29Cl2N3O3

>  <Molecular Weight>
454.392000

>  <IUPAC Name>
methyl 10-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-8,10-diazabicyclo[4.2.2]decane-8-carboxylate

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC(=O)N1CC2C(CCCC1CN2C(=O)CC3=CC(=C(C=C3)Cl)Cl)N4CCCC4

>  <Isomeric SMILES>
COC(=O)N1CC2C(CCCC1CN2C(=O)CC3=CC(=C(C=C3)Cl)Cl)N4CCCC4

>  <InChI Std. ID>
InChI=1S/C22H29Cl2N3O3/c1-30-22(29)26-14-20-19(25-9-2-3-10-25)6-4-5-16(26)13-27(20)21(28)12-15-7-8-17(23)18(24)11-15/h7-8,11,16,19-20H,2-6,9-10,12-14H2,1H3

>  <InChI Key>
AXYUYAKZZNNKDG-UHFFFAOYSA-N

