
 CHEMBL3759348

 67 69  0  0  0  0  0  0  0  0999 V2000
   15.3448    5.9950   -3.0224 C   0  0  0  0  0
   14.9587    4.5766   -2.6431 C   0  0  0  0  0
   13.6285    4.2157   -3.2773 C   0  0  0  0  0
   13.6232    3.6843   -4.3913 O   0  0  0  0  0
   12.4496    4.5844   -2.6248 N   0  0  0  0  0
   12.3634    4.6765   -1.1659 C   0  0  0  0  0
   11.1497    5.4660   -0.6850 C   0  0  0  0  0
    9.8591    4.9921   -1.3445 C   0  0  0  0  0
   10.0008    5.0622   -2.8699 C   0  0  0  0  0
   11.2092    4.2231   -3.3130 C   0  0  0  0  0
    8.7468    4.5634   -3.6181 C   0  0  0  0  0
    7.4895    5.2223   -3.2455 N   0  0  0  0  0
    7.4935    6.6751   -3.4718 C   0  0  0  0  0
    6.1308    7.2597   -3.8674 C   0  0  0  0  0
    4.9706    6.6093   -3.1057 C   0  0  0  0  0
    5.0063    5.0571   -3.2405 C   0  0  0  0  0
    6.3327    4.5714   -3.8740 C   0  0  0  0  0
    4.7849    4.4545   -1.9458 O   0  0  0  0  0
    4.3034    3.1201   -2.0138 C   0  0  0  0  0
    4.9402    7.0486   -1.7146 N   0  0  0  0  0
    4.5565    8.3038   -1.3200 C   0  0  0  0  0
    4.1773    9.1588   -2.1166 O   0  0  0  0  0
    4.6704    8.6399    0.1350 C   0  0  0  0  0
    4.6738   10.0096    0.4491 C   0  0  0  0  0
    4.8334   10.4320    1.7673 C   0  0  0  0  0
    4.9356    9.5039    2.8141 C   0  0  0  0  0
    4.9673    8.1391    2.4931 C   0  0  0  0  0
    4.8316    7.6962    1.1656 C   0  0  0  0  0
    4.7969    6.3649    0.8394 O   0  0  0  0  0
    5.5489    5.4830    1.6672 C   0  0  0  0  0
    5.2256    9.9014    4.1334 N   0  0  0  0  0
    4.8697   12.1312    2.0899 Cl  0  0  0  0  0
   16.2931    6.2738   -2.5532 H   0  0  0  0  0
   14.5800    6.7156   -2.7171 H   0  0  0  0  0
   15.4669    6.0825   -4.1082 H   0  0  0  0  0
   14.9514    4.4428   -1.5607 H   0  0  0  0  0
   15.7114    3.8747   -3.0200 H   0  0  0  0  0
   13.2577    5.1473   -0.7544 H   0  0  0  0  0
   12.3258    3.6498   -0.7805 H   0  0  0  0  0
   11.0637    5.3834    0.4044 H   0  0  0  0  0
   11.2992    6.5285   -0.9144 H   0  0  0  0  0
    9.6346    3.9656   -1.0291 H   0  0  0  0  0
    9.0329    5.6231   -0.9992 H   0  0  0  0  0
   10.1945    6.1066   -3.1492 H   0  0  0  0  0
   11.0353    3.1556   -3.1235 H   0  0  0  0  0
   11.3460    4.3407   -4.3945 H   0  0  0  0  0
    8.6474    3.4888   -3.4137 H   0  0  0  0  0
    8.9098    4.6601   -4.7001 H   0  0  0  0  0
    8.2039    6.9533   -4.2608 H   0  0  0  0  0
    7.8359    7.1629   -2.5514 H   0  0  0  0  0
    6.1491    8.3454   -3.7155 H   0  0  0  0  0
    5.9761    7.1054   -4.9432 H   0  0  0  0  0
    4.0347    6.9666   -3.5550 H   0  0  0  0  0
    4.1838    4.7626   -3.9062 H   0  0  0  0  0
    6.4143    3.4869   -3.7550 H   0  0  0  0  0
    6.3279    4.7670   -4.9548 H   0  0  0  0  0
    4.1480    2.7626   -0.9924 H   0  0  0  0  0
    5.0252    2.4571   -2.4968 H   0  0  0  0  0
    3.3468    3.0843   -2.5429 H   0  0  0  0  0
    5.1306    6.3329   -1.0162 H   0  0  0  0  0
    4.5748   10.7477   -0.3434 H   0  0  0  0  0
    5.0891    7.4278    3.3029 H   0  0  0  0  0
    5.6271    4.5244    1.1454 H   0  0  0  0  0
    5.0335    5.3030    2.6155 H   0  0  0  0  0
    6.5642    5.8586    1.8331 H   0  0  0  0  0
    4.8917    9.2634    4.8481 H   0  0  0  0  0
    4.9554   10.8676    4.3152 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 44  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
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 14 52  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 53  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 54  1  0  0  0
 17 55  1  0  0  0
 17 56  1  0  0  0
 18 19  1  0  0  0
 19 57  1  0  0  0
 19 58  1  0  0  0
 19 59  1  0  0  0
 20 21  1  0  0  0
 20 60  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 25 26  2  0  0  0
 25 32  1  0  0  0
 26 27  1  0  0  0
 26 31  1  0  0  0
 27 28  2  0  0  0
 27 62  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 30 63  1  0  0  0
 30 64  1  0  0  0
 30 65  1  0  0  0
 31 66  1  0  0  0
 31 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3759348

>  <PubChem CID>
68593871

>  <Formula>
C23H35ClN4O4

>  <Molecular Weight>
467.007000

>  <IUPAC Name>
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[(1-propanoylpiperidin-3-yl)methyl]piperidin-4-yl]benzamide

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC(=O)N1CCCC(C1)CN2CCC(C(C2)OC)NC(=O)C3=CC(=C(C=C3OC)N)Cl

>  <Isomeric SMILES>
CCC(=O)N1CCCC(C1)CN2CC[C@@H]([C@@H](C2)OC)NC(=O)C3=CC(=C(C=C3OC)N)Cl

>  <InChI Std. ID>
InChI=1S/C23H35ClN4O4/c1-4-22(29)28-8-5-6-15(13-28)12-27-9-7-19(21(14-27)32-3)26-23(30)16-10-17(24)18(25)11-20(16)31-2/h10-11,15,19,21H,4-9,12-14,25H2,1-3H3,(H,26,30)/t15?,19-,21+/m0/s1

>  <InChI Key>
DCWAGQKXFPPXMY-PLIICFKJSA-N

