
 CHEMBL180049

 73 77  0  0  0  0  0  0  0  0999 V2000
    3.2527    0.0770    5.6640 C   0  0  0  0  0
    4.3148    1.1310    5.4099 C   0  0  0  0  0
    4.3763    1.3455    4.0060 O   0  0  0  0  0
    5.3026    2.3513    3.5820 C   0  0  0  0  0
    6.7599    1.9099    3.7184 C   0  0  0  0  0
    7.0567    0.6860    2.8439 C   0  0  0  0  0
    6.7008    0.8266    1.4196 N   0  0  0  0  0
    5.3331    1.3566    1.2720 C   0  0  0  0  0
    5.0253    2.6073    2.1024 C   0  0  0  0  0
    7.6990    1.6333    0.6794 C   0  0  0  0  0
    9.0036    0.8198    0.4363 C   0  0  0  0  0
    8.5578    0.4899   -0.9325 N   0  0  0  0  0
    7.5022    1.5160   -0.8561 C   0  0  0  0  0
    9.5519    0.8647   -1.9438 C   0  0  0  0  0
   10.6074   -0.2423   -2.0946 C   0  0  0  0  0
   11.7098    0.0579   -3.1755 C   0  0  0  0  0
   12.5479    1.2951   -2.7701 C   0  0  0  0  0
   13.2010    1.1265   -1.4098 C   0  0  0  0  0
   13.9416   -0.1849   -1.2346 C   0  0  0  0  0
   14.8462   -0.2597   -0.4024 O   0  0  0  0  0
   13.4936   -1.2877   -1.9641 N   0  0  0  0  0
   12.7302   -1.1124   -3.2052 C   0  0  0  0  0
   14.3014   -2.4994   -1.8009 C   0  0  0  0  0
   13.6747   -3.7345   -2.3720 C   0  0  0  0  0
   14.1314   -4.2716   -3.7073 C   0  0  0  0  0
   14.4682   -5.0151   -2.4463 C   0  0  0  0  0
   11.0963    0.1743   -4.5963 C   0  0  0  0  0
   10.0948   -0.7228   -5.0254 C   0  0  0  0  0
    9.5245   -0.6418   -6.3050 C   0  0  0  0  0
    9.9654    0.3292   -7.2021 C   0  0  0  0  0
   10.9708    1.2115   -6.8115 C   0  0  0  0  0
   11.5269    1.1365   -5.5274 C   0  0  0  0  0
    9.3231    0.4888   -8.7965 Cl  0  0  0  0  0
    8.2825   -1.7754   -6.7056 Cl  0  0  0  0  0
    3.1666   -0.1461    6.7308 H   0  0  0  0  0
    3.4935   -0.8479    5.1285 H   0  0  0  0  0
    2.2790    0.4132    5.2922 H   0  0  0  0  0
    5.2762    0.7698    5.7849 H   0  0  0  0  0
    4.0509    2.0629    5.9200 H   0  0  0  0  0
    5.1217    3.2689    4.1509 H   0  0  0  0  0
    6.9962    1.6672    4.7596 H   0  0  0  0  0
    7.4199    2.7393    3.4351 H   0  0  0  0  0
    8.1131    0.4206    2.9634 H   0  0  0  0  0
    6.5025   -0.1731    3.2434 H   0  0  0  0  0
    5.0909    1.5675    0.2261 H   0  0  0  0  0
    4.6370    0.5569    1.5570 H   0  0  0  0  0
    5.6200    3.4568    1.7458 H   0  0  0  0  0
    3.9687    2.8664    1.9631 H   0  0  0  0  0
    7.8532    2.6537    1.0448 H   0  0  0  0  0
    9.1698   -0.0656    1.0593 H   0  0  0  0  0
    9.9082    1.4381    0.5072 H   0  0  0  0  0
    7.7189    2.4583   -1.3771 H   0  0  0  0  0
    6.5401    1.1567   -1.2329 H   0  0  0  0  0
   10.0218    1.8270   -1.7095 H   0  0  0  0  0
    9.0337    0.9901   -2.9015 H   0  0  0  0  0
   10.1026   -1.1901   -2.3193 H   0  0  0  0  0
   11.0722   -0.4203   -1.1176 H   0  0  0  0  0
   11.9460    2.2109   -2.7816 H   0  0  0  0  0
   13.3600    1.4535   -3.4922 H   0  0  0  0  0
   13.9246    1.9386   -1.2697 H   0  0  0  0  0
   12.4671    1.2138   -0.6020 H   0  0  0  0  0
   13.4661   -0.9607   -4.0070 H   0  0  0  0  0
   12.1926   -2.0392   -3.4277 H   0  0  0  0  0
   14.4716   -2.6594   -0.7294 H   0  0  0  0  0
   15.2802   -2.3055   -2.2583 H   0  0  0  0  0
   12.6364   -3.8448   -2.0786 H   0  0  0  0  0
   14.9441   -3.7729   -4.2252 H   0  0  0  0  0
   13.3863   -4.7001   -4.3677 H   0  0  0  0  0
   13.9459   -5.9462   -2.2531 H   0  0  0  0  0
   15.4971   -5.0082   -2.1044 H   0  0  0  0  0
    9.7331   -1.5069   -4.3631 H   0  0  0  0  0
   11.3346    1.9672   -7.5052 H   0  0  0  0  0
   12.3088    1.8532   -5.2918 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
 10 13  1  0  0  0
 10 11  1  0  0  0
 10 49  1  0  0  0
 11 12  1  0  0  0
 11 50  1  0  0  0
 11 51  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 13 52  1  0  0  0
 13 53  1  0  0  0
 14 15  1  0  0  0
 14 54  1  0  0  0
 14 55  1  0  0  0
 15 16  1  0  0  0
 15 56  1  0  0  0
 15 57  1  0  0  0
 16 22  1  0  0  0
 16 17  1  0  0  0
 16 27  1  0  0  0
 17 18  1  0  0  0
 17 58  1  0  0  0
 17 59  1  0  0  0
 18 19  1  0  0  0
 18 60  1  0  0  0
 18 61  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 22 62  1  0  0  0
 22 63  1  0  0  0
 23 24  1  0  0  0
 23 64  1  0  0  0
 23 65  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 24 66  1  0  0  0
 25 26  1  0  0  0
 25 67  1  0  0  0
 25 68  1  0  0  0
 26 69  1  0  0  0
 26 70  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 71  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 72  1  0  0  0
 32 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL180049

>  <PubChem CID>
11038500

>  <Formula>
C27H39Cl2N3O2

>  <Molecular Weight>
508.528000

>  <IUPAC Name>
(5S)-1-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)-5-[2-[3-(4-ethoxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC1CCN(CC1)C2CN(C2)CCC3(CCC(=O)N(C3)CC4CC4)C5=CC(=C(C=C5)Cl)Cl

>  <Isomeric SMILES>
CCOC1CCN(CC1)C2CN(C2)CC[C@@]3(CCC(=O)N(C3)CC4CC4)C5=CC(=C(C=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C27H39Cl2N3O2/c1-2-34-23-8-12-31(13-9-23)22-17-30(18-22)14-11-27(21-5-6-24(28)25(29)15-21)10-7-26(33)32(19-27)16-20-3-4-20/h5-6,15,20,22-23H,2-4,7-14,16-19H2,1H3/t27-/m1/s1

>  <InChI Key>
LDXKTSXBTWBIRA-HHHXNRCGSA-N

