
 CHEMBL290661

 59 60  0  0  0  0  0  0  0  0999 V2000
    8.4865    9.8330    4.0311 C   0  0  0  0  0
    7.7311    8.7952    4.8581 C   0  0  0  0  0
    7.5498    7.4864    4.1870 N   0  0  0  0  0
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    6.6714    7.6438    2.9925 C   0  0  0  0  0
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    7.4991    5.7122    1.6283 N   0  0  0  0  0
    7.9913    6.0747    0.3990 C   0  0  0  0  0
    7.4322    6.8957   -0.3258 O   0  0  0  0  0
    9.2830    5.4689   -0.0377 C   0  0  0  0  0
   10.0420    6.2513   -0.9265 C   0  0  0  0  0
   11.2604    5.7886   -1.4165 C   0  0  0  0  0
   11.7317    4.5146   -1.0735 C   0  0  0  0  0
   10.9893    3.7568   -0.1573 C   0  0  0  0  0
    9.7550    4.1997    0.3488 C   0  0  0  0  0
    9.0213    3.4613    1.2466 O   0  0  0  0  0
    9.1030    2.0210    1.1628 C   0  0  0  0  0
   10.0873    1.4685    2.2093 C   0  0  0  0  0
    9.6175    1.6953    3.6451 C   0  0  0  0  0
    8.1991    1.1889    3.8793 C   0  0  0  0  0
    7.2224    1.7389    2.8392 C   0  0  0  0  0
    7.6897    1.4316    1.4076 C   0  0  0  0  0
    7.6537    0.0010    1.2697 O   0  0  0  0  0
    7.8245   -0.4720   -0.0570 C   0  0  0  0  0
   13.0187    4.0757   -1.4350 N   0  0  0  0  0
   12.1652    6.8064   -2.4819 Cl  0  0  0  0  0
    8.6669   10.7264    4.6397 H   0  0  0  0  0
    7.9249   10.1545    3.1500 H   0  0  0  0  0
    9.4592    9.4475    3.7093 H   0  0  0  0  0
    6.7628    9.2098    5.1670 H   0  0  0  0  0
    8.3249    8.6672    5.7689 H   0  0  0  0  0
    6.8867    5.5296    4.6089 H   0  0  0  0  0
    5.9890    6.7894    5.4597 H   0  0  0  0  0
    8.9016    5.9977    6.0422 H   0  0  0  0  0
    7.4915    5.3088    6.8591 H   0  0  0  0  0
    7.8576    7.0188    7.0604 H   0  0  0  0  0
    7.1588    8.3269    2.2873 H   0  0  0  0  0
    5.7249    8.1123    3.2931 H   0  0  0  0  0
    5.6542    6.6399    1.3757 H   0  0  0  0  0
    5.7979    5.6288    2.8021 H   0  0  0  0  0
    8.0752    5.1450    2.2342 H   0  0  0  0  0
    9.6824    7.2350   -1.2242 H   0  0  0  0  0
   11.4153    2.8131    0.1647 H   0  0  0  0  0
    9.4268    1.7160    0.1614 H   0  0  0  0  0
   11.0713    1.9354    2.1064 H   0  0  0  0  0
   10.2271    0.3934    2.0404 H   0  0  0  0  0
   10.3037    1.1879    4.3336 H   0  0  0  0  0
    9.6664    2.7650    3.8802 H   0  0  0  0  0
    8.1945    0.0922    3.8474 H   0  0  0  0  0
    7.8686    1.4736    4.8844 H   0  0  0  0  0
    6.2396    1.2847    3.0133 H   0  0  0  0  0
    7.1102    2.8206    2.9772 H   0  0  0  0  0
    6.9671    1.8793    0.7136 H   0  0  0  0  0
    7.6192   -1.5465   -0.0609 H   0  0  0  0  0
    8.8563   -0.3304   -0.3885 H   0  0  0  0  0
    7.1295    0.0193   -0.7430 H   0  0  0  0  0
   13.1276    3.0684   -1.4876 H   0  0  0  0  0
   13.3790    4.5537   -2.2599 H   0  0  0  0  0
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  3  6  1  0  0  0
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  6  7  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL290661

>  <PubChem CID>
44286312

>  <Formula>
C20H32ClN3O3

>  <Molecular Weight>
397.944000

>  <IUPAC Name>
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-[(2S)-2-methoxycyclohexyl]oxybenzamide

>  <XlogP>
3.800

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC2CCCCC2OC)N)Cl

>  <Isomeric SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC2CCCC[C@@H]2OC)N)Cl

>  <InChI Std. ID>
InChI=1S/C20H32ClN3O3/c1-4-24(5-2)11-10-23-20(25)14-12-15(21)16(22)13-19(14)27-18-9-7-6-8-17(18)26-3/h12-13,17-18H,4-11,22H2,1-3H3,(H,23,25)/t17-,18?/m0/s1

>  <InChI Key>
KUVDELQPGAIHCS-ZENAZSQFSA-N

