
 CHEMBL544107

 50 50  0  0  0  0  0  0  0  0999 V2000
    8.7288    2.3828    1.9943 C   0  0  0  0  0
    7.9040    2.4557    0.7015 C   0  0  0  0  0
    8.5491    1.8292   -0.4852 N   0  0  0  0  0
    8.7235    0.3597   -0.3797 C   0  0  0  0  0
    7.3939   -0.3920   -0.2768 C   0  0  0  0  0
    9.8243    2.4713   -0.8887 C   0  0  0  0  0
    9.6261    3.9182   -1.3685 C   0  0  0  0  0
   10.8092    4.4384   -1.8572 O   0  0  0  0  0
   11.8733    4.7911   -1.0858 C   0  0  0  0  0
   11.7914    4.7678    0.1361 O   0  0  0  0  0
   13.1586    5.2540   -1.7429 C   0  0  0  0  0
   14.3227    4.3114   -1.3848 C   0  0  0  0  0
   15.3769    4.5264   -2.4853 C   0  0  0  0  0
   14.6203    5.2170   -3.6313 C   0  0  0  0  0
   13.1482    5.0561   -3.2751 C   0  0  0  0  0
   13.3769    6.7366   -1.3812 C   0  0  0  0  0
   12.3894    7.6783   -1.7423 C   0  0  0  0  0
   12.5436    9.0309   -1.4309 C   0  0  0  0  0
   13.6845    9.4696   -0.7585 C   0  0  0  0  0
   14.6728    8.5548   -0.3927 C   0  0  0  0  0
   14.5246    7.1964   -0.6955 C   0  0  0  0  0
   13.9135   11.5145   -0.2934 I   0  0  0  0  0
   -1.2674    0.9439    0.0241 Cl  0  0  0  0  0
    8.1585    2.8672    2.8145 H   0  0  0  0  0
    9.6898    2.9259    1.8943 H   0  0  0  0  0
    8.9224    1.3332    2.2922 H   0  0  0  0  0
    7.6693    3.5169    0.4898 H   0  0  0  0  0
    6.9141    1.9949    0.8842 H   0  0  0  0  0
    9.2063   -0.0177   -1.3085 H   0  0  0  0  0
    9.3865    0.0889    0.4687 H   0  0  0  0  0
    6.7422   -0.1334   -1.1385 H   0  0  0  0  0
    6.8646   -0.1709    0.6707 H   0  0  0  0  0
    7.5884   -1.4851   -0.2948 H   0  0  0  0  0
   10.2502    1.9240   -1.7597 H   0  0  0  0  0
   10.5780    2.4130   -0.0769 H   0  0  0  0  0
    9.2363    4.5867   -0.5737 H   0  0  0  0  0
    8.8895    3.9026   -2.1996 H   0  0  0  0  0
   13.9335    3.2768   -1.5435 H   0  0  0  0  0
   14.7030    4.3204   -0.3413 H   0  0  0  0  0
   16.2099    5.1914   -2.1714 H   0  0  0  0  0
   15.7964    3.5363   -2.7685 H   0  0  0  0  0
   14.8333    6.3075   -3.5632 H   0  0  0  0  0
   14.9160    4.8888   -4.6500 H   0  0  0  0  0
   12.4720    5.7320   -3.8409 H   0  0  0  0  0
   12.8562    4.0061   -3.5131 H   0  0  0  0  0
   11.4955    7.3588   -2.2631 H   0  0  0  0  0
   11.7741    9.7382   -1.7130 H   0  0  0  0  0
   15.5581    8.8941    0.1287 H   0  0  0  0  0
   15.3093    6.5216   -0.3933 H   0  0  0  0  0
   -0.5721    1.6650   -0.9188 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  5 33  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 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 49  1  0  0  0
 23 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL544107

>  <PubChem CID>
45261409

>  <Formula>
C18H27ClINO2

>  <Molecular Weight>
451.773000

>  <IUPAC Name>
2-(diethylamino)ethyl 1-(4-iodophenyl)cyclopentane-1-carboxylate;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN(CC)CCOC(=O)C1(CCCC1)C2=CC=C(C=C2)I.Cl

>  <Isomeric SMILES>
CCN(CC)CCOC(=O)C1(CCCC1)C2=CC=C(C=C2)I.Cl

>  <InChI Std. ID>
InChI=1S/C18H26INO2.ClH/c1-3-20(4-2)13-14-22-17(21)18(11-5-6-12-18)15-7-9-16(19)10-8-15;/h7-10H,3-6,11-14H2,1-2H3;1H

>  <InChI Key>
CDEQIXNTVGTHGW-UHFFFAOYSA-N

