
 CHEMBL2373191

 83 87  0  0  0  0  0  0  0  0999 V2000
   -0.4321    4.7829   -2.8543 C   0  0  0  0  0
    0.7086    4.6574   -3.7277 N   0  0  0  0  0
    1.9628    4.4678   -3.1629 C   0  0  0  0  0
    2.0817    4.0753   -2.0067 O   0  0  0  0  0
    3.1640    4.5797   -4.1722 C   0  0  0  0  0
    4.4526    5.0564   -3.4578 C   0  0  0  0  0
    5.0656    4.0266   -2.5031 C   0  0  0  0  0
    5.2945    2.7095   -3.1003 N   0  0  0  0  0
    4.0632    2.2004   -3.7055 C   0  0  0  0  0
    3.4153    3.1460   -4.7214 C   0  0  0  0  0
    6.4916    2.6711   -3.9457 C   0  0  0  0  0
    6.9873    1.2469   -4.2680 C   0  0  0  0  0
    7.2937    0.3585   -3.0357 C   0  0  0  0  0
    7.5741   -1.1187   -3.4385 C   0  0  0  0  0
    6.4131   -1.8501   -3.9614 N   0  0  0  0  0
    6.3778   -2.0698   -5.4022 C   0  0  0  0  0
    5.6434   -2.5817   -3.0464 C   0  0  0  0  0
    5.8194   -2.5405   -1.8303 O   0  0  0  0  0
    4.5977   -3.5104   -3.5499 C   0  0  0  0  0
    4.8466   -4.8819   -3.3810 C   0  0  0  0  0
    3.9204   -5.8163   -3.8284 C   0  0  0  0  0
    2.7476   -5.3865   -4.4498 C   0  0  0  0  0
    2.4706   -4.0162   -4.6092 C   0  0  0  0  0
    1.2839   -3.5984   -5.2301 C   0  0  0  0  0
    0.9884   -2.2419   -5.3725 C   0  0  0  0  0
    1.8671   -1.2869   -4.8787 C   0  0  0  0  0
    3.0504   -1.6889   -4.2579 C   0  0  0  0  0
    3.3911   -3.0511   -4.1299 C   0  0  0  0  0
    8.4879    0.8849   -2.2342 C   0  0  0  0  0
    9.7876    0.9094   -2.7712 C   0  0  0  0  0
   10.8814    1.3172   -1.9971 C   0  0  0  0  0
   10.6876    1.7177   -0.6722 C   0  0  0  0  0
    9.3987    1.7187   -0.1349 C   0  0  0  0  0
    8.3074    1.3079   -0.9094 C   0  0  0  0  0
   11.9915    2.2081    0.3487 Cl  0  0  0  0  0
   12.4443    1.2809   -2.7359 Cl  0  0  0  0  0
    2.7680    5.5666   -5.2857 N   0  0  0  0  0
    3.0002    5.1837   -6.6826 C   0  0  0  0  0
    2.4595    6.1534   -7.7205 C   0  0  0  0  0
    2.9175    7.5514   -7.3721 C   0  0  0  0  0
    2.3278    7.9219   -6.0300 C   0  0  0  0  0
    2.5897    6.9073   -4.9341 C   0  0  0  0  0
    2.5084    7.2768   -3.7584 O   0  0  0  0  0
   -0.2349    5.5597   -2.1086 H   0  0  0  0  0
   -0.6082    3.8314   -2.3468 H   0  0  0  0  0
   -1.3051    5.0582   -3.4508 H   0  0  0  0  0
    0.7117    5.2062   -4.5769 H   0  0  0  0  0
    4.2647    5.9611   -2.8713 H   0  0  0  0  0
    5.1997    5.3309   -4.2144 H   0  0  0  0  0
    6.0027    4.4279   -2.0968 H   0  0  0  0  0
    4.4273    3.8999   -1.6221 H   0  0  0  0  0
    4.2467    1.2402   -4.1942 H   0  0  0  0  0
    3.3477    1.9706   -2.9072 H   0  0  0  0  0
    4.0822    3.1781   -5.5908 H   0  0  0  0  0
    2.4748    2.6980   -5.0673 H   0  0  0  0  0
    7.3135    3.1953   -3.4411 H   0  0  0  0  0
    6.3244    3.2097   -4.8861 H   0  0  0  0  0
    7.8843    1.3356   -4.8961 H   0  0  0  0  0
    6.2358    0.7604   -4.8967 H   0  0  0  0  0
    6.4086    0.3534   -2.3856 H   0  0  0  0  0
    7.9467   -1.6612   -2.5592 H   0  0  0  0  0
    8.3758   -1.1728   -4.1836 H   0  0  0  0  0
    6.6906   -1.1626   -5.9234 H   0  0  0  0  0
    5.3868   -2.3430   -5.7584 H   0  0  0  0  0
    7.0729   -2.8802   -5.6418 H   0  0  0  0  0
    5.7591   -5.2139   -2.8896 H   0  0  0  0  0
    4.1045   -6.8792   -3.6909 H   0  0  0  0  0
    2.0388   -6.1324   -4.7968 H   0  0  0  0  0
    0.5723   -4.3292   -5.6058 H   0  0  0  0  0
    0.0639   -1.9357   -5.8544 H   0  0  0  0  0
    1.6313   -0.2299   -4.9659 H   0  0  0  0  0
    3.7132   -0.9233   -3.8606 H   0  0  0  0  0
    9.9605    0.5900   -3.7962 H   0  0  0  0  0
    9.2336    2.0280    0.8948 H   0  0  0  0  0
    7.3140    1.3049   -0.4631 H   0  0  0  0  0
    2.5263    4.2142   -6.8636 H   0  0  0  0  0
    4.0835    5.0809   -6.8137 H   0  0  0  0  0
    2.8163    5.8701   -8.7168 H   0  0  0  0  0
    1.3632    6.1106   -7.7438 H   0  0  0  0  0
    4.0127    7.5932   -7.3327 H   0  0  0  0  0
    2.5887    8.2634   -8.1368 H   0  0  0  0  0
    2.7445    8.8839   -5.7112 H   0  0  0  0  0
    1.2409    8.0399   -6.1127 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
  2 47  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
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  6 49  1  0  0  0
  7  8  1  0  0  0
  7 50  1  0  0  0
  7 51  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 52  1  0  0  0
  9 53  1  0  0  0
 10 54  1  0  0  0
 10 55  1  0  0  0
 11 12  1  0  0  0
 11 56  1  0  0  0
 11 57  1  0  0  0
 12 13  1  0  0  0
 12 58  1  0  0  0
 12 59  1  0  0  0
 13 29  1  0  0  0
 13 14  1  0  0  0
 13 60  1  0  0  0
 14 15  1  0  0  0
 14 61  1  0  0  0
 14 62  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 63  1  0  0  0
 16 64  1  0  0  0
 16 65  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 28  1  0  0  0
 20 21  1  0  0  0
 20 66  1  0  0  0
 21 22  2  0  0  0
 21 67  1  0  0  0
 22 23  1  0  0  0
 22 68  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 69  1  0  0  0
 25 26  2  0  0  0
 25 70  1  0  0  0
 26 27  1  0  0  0
 26 71  1  0  0  0
 27 28  2  0  0  0
 27 72  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 73  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 74  1  0  0  0
 34 75  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 76  1  0  0  0
 38 77  1  0  0  0
 39 40  1  0  0  0
 39 78  1  0  0  0
 39 79  1  0  0  0
 40 41  1  0  0  0
 40 80  1  0  0  0
 40 81  1  0  0  0
 41 42  1  0  0  0
 41 82  1  0  0  0
 41 83  1  0  0  0
 42 43  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL2373191

>  <PubChem CID>
73347244

>  <Formula>
C34H40Cl2N4O3

>  <Molecular Weight>
623.619000

>  <IUPAC Name>
1-[(3S)-3-(3,4-dichlorophenyl)-4-[methyl(naphthalene-1-carbonyl)amino]butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CNC(=O)C1(CCN(CC1)CCC(CN(C)C(=O)C2=CC=CC3=CC=CC=C32)C4=CC(=C(C=C4)Cl)Cl)N5CCCCC5=O

>  <Isomeric SMILES>
CNC(=O)C1(CCN(CC1)CC[C@H](CN(C)C(=O)C2=CC=CC3=CC=CC=C32)C4=CC(=C(C=C4)Cl)Cl)N5CCCCC5=O

>  <InChI Std. ID>
InChI=1S/C34H40Cl2N4O3/c1-37-33(43)34(40-18-6-5-12-31(40)41)16-20-39(21-17-34)19-15-26(25-13-14-29(35)30(36)22-25)23-38(2)32(42)28-11-7-9-24-8-3-4-10-27(24)28/h3-4,7-11,13-14,22,26H,5-6,12,15-21,23H2,1-2H3,(H,37,43)/t26-/m1/s1

>  <InChI Key>
JOQPSSZWMNCVRG-AREMUKBSSA-N

